diff --git a/database/Amm.dat b/database/Amm.dat index c7169124..cf78efb0 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -67,13 +67,13 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) @@ -176,7 +176,7 @@ F- = F- Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 @@ -213,7 +213,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -227,7 +227,7 @@ H2O = OH- + H+ -dw 5.13e-9 H+ + Cl- = HCl -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- @@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -318,11 +320,11 @@ AmmH+ = Amm + H+ -dw 2.28e-9 AmmH+ + SO4-2 = AmmHSO4- #NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -446,8 +448,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -955,7 +957,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 @@ -967,7 +969,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 + -analytic 31.283 -0.0898 -6438 # 25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 @@ -1232,12 +1234,12 @@ H2S(g) H2S = H+ + HS- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.2; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C -T_c 190.6; -P_c 45.4; -Omega 0.008 Amm(g) Amm = Amm @@ -1262,13 +1264,13 @@ Ntg(g) Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C -T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.2; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 @@ -1325,7 +1327,17 @@ Pb(OH)2 389 Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O -log_k 8.15 -delta_h -13.99 kcal - +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES @@ -1906,10 +1918,11 @@ END # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). # Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are # hard-coded in calc_PR(): # kij CH4 CO2 H2S N2 # H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. # ============================================================================================= # The molar volumes of solids are entered with # -Vm vm cm3/mol @@ -1931,26 +1944,26 @@ END # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-H�ckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67. +# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp # diff --git a/database/Kinec.v2.dat b/database/Kinec.v2.dat index 3b7166ba..e4c1339b 100644 --- a/database/Kinec.v2.dat +++ b/database/Kinec.v2.dat @@ -7407,7 +7407,7 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 # Additional phases ##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### # 16 added solids -# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +# The thermodynmaic properties are from the llnl.data database export for Gaspite #------------ diff --git a/database/Kinec_v3.dat b/database/Kinec_v3.dat index d782d182..ee10681d 100644 --- a/database/Kinec_v3.dat +++ b/database/Kinec_v3.dat @@ -32,7 +32,11 @@ #KINETICS #Augite_ss # Name of the mineral +<<<<<<< HEAD # -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid soultions. +======= +# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions. +>>>>>>> v3.8.5 # -m0 100 # Initial moles of mineral # -parms 0 0.0088183 0 2 # Four parameters as explained below @@ -57,7 +61,11 @@ # # and # +<<<<<<< HEAD # Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preperation) +======= +# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation) +>>>>>>> v3.8.5 # ********************************************************************* # # Thermodynamics from carbfix.dat (Voigt et al., 2018). @@ -89,7 +97,11 @@ # HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) # Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) # HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) +<<<<<<< HEAD # Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +======= +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +>>>>>>> v3.8.5 # Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) # M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) # Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) @@ -7527,7 +7539,11 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 # Additional phases ##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### # 16 added solids +<<<<<<< HEAD # The thermodynmaic propeties are from the llnl.data database expet for Gaspite +======= +# The thermodynmaic properties are from the llnl.data database export for Gaspite +>>>>>>> v3.8.5 #------------ diff --git a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat index 14c26011..1006f59b 100644 --- a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat +++ b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat @@ -14,7 +14,7 @@ # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY # update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787 # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to -# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# phreeqc A[3]*log10(T); for phases added in update 03.12.2018) # update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source # Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16 # diff --git a/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat index 4bbf109d..c27d0cd5 100644 --- a/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat +++ b/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat @@ -14,7 +14,7 @@ # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY # update 08.01.2019 - corrected INFCNA formula and reaction # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to -# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# phreeqc A[3]*log10(T); for phases added in update 03.12.2018) # # for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) diff --git a/database/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat b/database/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat index 0a05be58..48cead3a 100644 --- a/database/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat +++ b/database/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat @@ -12434,7 +12434,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12814,7 +12814,7 @@ References # 15bla/vie Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780. # 17bbla Blanc P., 2017 D3E/BGE N 2017-077 (Compte-rendu de reunion), 17 p. # 16bla Blanc P., (2016) Biomore WP1 progress report -# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 07pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA. # 00pui Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96. # 09xio Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451. diff --git a/database/OtherDatabases/THEREDA_2020_PHRQ.dat b/database/OtherDatabases/THEREDA_2020_PHRQ.dat index ab7f5160..b0ac7e7a 100644 --- a/database/OtherDatabases/THEREDA_2020_PHRQ.dat +++ b/database/OtherDatabases/THEREDA_2020_PHRQ.dat @@ -1936,7 +1936,7 @@ K+ = K+ # calculation mode: Entered # datatype category: R (Reaction Data) # evaluation data quality, data class, data source: 1, 1, 4 - # data description: Application of the chemcial model of Th(IV); Pu(IV) complex could not be identified by EXAFS + # data description: Application of the chemical model of Th(IV); Pu(IV) complex could not be identified by EXAFS # contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and # characterized by EXAFS measurements # LOGK298 value reference: FEL/NEC2010 @@ -2672,7 +2672,7 @@ PHASES # S298 = 669 J mol-1 K-1, GUI/FAN2003 - # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as decribed in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24 + # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as described in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24 Al(OH)3(am) 1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ log_k -13.759 @@ -19892,7 +19892,7 @@ O2 Na+ Mg+2 -0.01709 # Volume: 40 # Page: 980-990 # Doi: 10.1016/j.jct.2008.02.006 -# Puburl: hhttp://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6 # YOU/BAT1981 # Type: Book @@ -20187,7 +20187,7 @@ O2 Na+ Mg+2 -0.01709 # STE/HOO1944 # Type: Journal # Language: English -# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anormaly at the curie temperature +# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anomaly at the curie temperature # Author: Hooley, J. G., Stephenson, C. C. # Pubname: Journal of the American Chemical Society # Year: 1944 diff --git a/database/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/database/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat index 20f07abd..ea7b3956 100644 --- a/database/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat +++ b/database/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/database/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat index 0345012f..91c37a9e 100644 --- a/database/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat +++ b/database/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/OtherDatabases/ThermoddemV1.10_15Dec2020.dat b/database/OtherDatabases/ThermoddemV1.10_15Dec2020.dat index f54b5211..bac2673f 100644 --- a/database/OtherDatabases/ThermoddemV1.10_15Dec2020.dat +++ b/database/OtherDatabases/ThermoddemV1.10_15Dec2020.dat @@ -12554,7 +12554,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12588,7 +12588,7 @@ References # 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR. # 17bbla Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p. # 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry. -# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 18nea NEA, 2018. Forthcoming TDB selection on cement minerals # 18sig SIGARRR, 2018. Forthcoming results from the project. # 33dan D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11 diff --git a/database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat index 20f07abd..ea7b3956 100644 --- a/database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat +++ b/database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat b/database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat index c34f5eee..ce39a40d 100644 --- a/database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat +++ b/database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat b/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat index 84432838..9fad9dab 100644 --- a/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat +++ b/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 #-llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 #-llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 #-llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat b/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat index db5f492b..5b446588 100644 --- a/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat +++ b/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 #-llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 #-llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 #-llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat b/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat index 68c80f96..0d812de2 100644 --- a/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat +++ b/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat index 0345012f..91c37a9e 100644 --- a/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat +++ b/database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/OtherDatabases/thermochemie/sit.dat b/database/OtherDatabases/thermochemie/sit.dat index ff94920a..90697134 100644 --- a/database/OtherDatabases/thermochemie/sit.dat +++ b/database/OtherDatabases/thermochemie/sit.dat @@ -3493,7 +3493,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6277,7 +6277,7 @@ SOLUTION_SPECIES -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7740,7 +7740,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10648,7 +10648,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/database/PHREEQC_ThermoddemV1.10_15Dec2020.dat b/database/PHREEQC_ThermoddemV1.10_15Dec2020.dat index 35f3d2b8..e0899d96 100644 --- a/database/PHREEQC_ThermoddemV1.10_15Dec2020.dat +++ b/database/PHREEQC_ThermoddemV1.10_15Dec2020.dat @@ -12554,7 +12554,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12571,7 +12571,7 @@ References # 11bla/las Blanc P., Lassin A. 2011. Thermoddem report 2011 # 11maj/dra Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. Thermodynamics of Crystalline iron(III) Arsenates Scorodite, Kankite, and Bukovskyite. Goldschmidt 2011 Conference Abstract 1391 # 11pal/ben Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269. -# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilites et limites des codes de calcul via une application. BRGM/RP-60605-FR +# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilities et limites des codes de calcul via une application. BRGM/RP-60605-FR # 11sky Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258. # 11vie/bla Vieillard, P., Blanc, P., Fialips, C.I., Gailhanou, H., Gaboreau, S., 2011. Hydration thermodynamics of the SWy-1 montmorillonite saturated with alkali and alkaline-earth cations: A predictive model. Geochimica et Cosmochimica Acta 75, 5664-5685. doi:10.1016/j.gca.2011.07.014 # 12bla Blanc P., 2012, Mercury associated physical and chemical constants: updating of the THERMODDEM database, IMaHg project, rapport BRGM RP-61299-FR, 32p @@ -12588,7 +12588,7 @@ References # 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR. # 17bbla Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p. # 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry. -# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 18nea NEA, 2018. Forthcoming TDB selection on cement minerals # 18sig SIGARRR, 2018. Forthcoming results from the project. # 33dan D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11 diff --git a/database/SIT/ThermoChimie7d_sit_JUNE_2011.dat b/database/SIT/ThermoChimie7d_sit_JUNE_2011.dat index 99c2868b..c1839e39 100644 --- a/database/SIT/ThermoChimie7d_sit_JUNE_2011.dat +++ b/database/SIT/ThermoChimie7d_sit_JUNE_2011.dat @@ -4633,7 +4633,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -8006,7 +8006,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -13232,7 +13232,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/database/SIT/ThermoSIT.dat b/database/SIT/ThermoSIT.dat index 64464a1b..f368f445 100644 --- a/database/SIT/ThermoSIT.dat +++ b/database/SIT/ThermoSIT.dat @@ -4445,7 +4445,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -7829,7 +7829,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -12979,7 +12979,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/database/SIT/sit-total.txt b/database/SIT/sit-total.txt index 8b286c1d..e00bda69 100644 --- a/database/SIT/sit-total.txt +++ b/database/SIT/sit-total.txt @@ -4448,7 +4448,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -7838,7 +7838,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -13064,7 +13064,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/database/core10.dat b/database/core10.dat index 5b147d43..ebe2d739 100644 --- a/database/core10.dat +++ b/database/core10.dat @@ -36,7 +36,7 @@ # HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) # Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) # HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) -# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g)) # Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) # M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) # Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) @@ -6821,4 +6821,4 @@ SO2(g) -P_c 77.67 -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf # Extrapol supcrt92 -# Ref WEP+82, Kel60 \ No newline at end of file +# Ref WEP+82, Kel60 diff --git a/database/frezchem.dat b/database/frezchem.dat index 6e6097f5..fb7c3434 100644 --- a/database/frezchem.dat +++ b/database/frezchem.dat @@ -577,7 +577,7 @@ END # Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits # Springer, Berlin/Heidelberg. # -#FREZCHEM was later adaped to the present frezchem.dat PHREEQC database by Toner and Sletten (2013): +#FREZCHEM was later adapted to the present frezchem.dat PHREEQC database by Toner and Sletten (2013): # # Toner, J. D., and R. S. Sletten (2013) # The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport diff --git a/database/phreeqc.dat b/database/phreeqc.dat index 04fe478e..13300c55 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -67,13 +67,13 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) @@ -176,7 +176,7 @@ F- = F- Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 @@ -213,7 +213,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -227,7 +227,7 @@ H2O = OH- + H+ -dw 5.13e-9 H+ + Cl- = HCl -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- @@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -318,11 +320,11 @@ NH4+ = NH3 + H+ -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -446,8 +448,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -955,7 +957,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 @@ -967,7 +969,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 + -analytic 31.283 -0.0898 -6438 # 25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 @@ -1232,12 +1234,12 @@ H2S(g) H2S = H+ + HS- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.2; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C -T_c 190.6; -P_c 45.4; -Omega 0.008 #Amm(g) # Amm = Amm @@ -1262,13 +1264,13 @@ Ntg(g) Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C -T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.2; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 @@ -1325,7 +1327,17 @@ Pb(OH)2 389 Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O -log_k 8.15 -delta_h -13.99 kcal - +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES @@ -1906,10 +1918,11 @@ END # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). # Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are # hard-coded in calc_PR(): # kij CH4 CO2 H2S N2 # H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. # ============================================================================================= # The molar volumes of solids are entered with # -Vm vm cm3/mol @@ -1931,26 +1944,26 @@ END # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-H�ckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67. +# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp # diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat index 50a5e0d4..6a3303a5 100644 --- a/database/phreeqc_rates.dat +++ b/database/phreeqc_rates.dat @@ -1,7 +1,3 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024 01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf -# Created 24 May 2024 01:58:45 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat - # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -67,13 +63,13 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) @@ -176,7 +172,7 @@ F- = F- Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 @@ -213,7 +209,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -227,7 +223,7 @@ H2O = OH- + H+ -dw 5.13e-9 H+ + Cl- = HCl -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50�C -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- @@ -243,11 +239,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -318,11 +316,11 @@ NH4+ = NH3 + H+ -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -446,8 +444,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -955,7 +953,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250�C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 @@ -967,7 +965,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 + -analytic 31.283 -0.0898 -6438 # 25�C: Hemingway and Robie, 1994; 50�175�C: B�n�zeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 @@ -1232,12 +1230,12 @@ H2S(g) H2S = H+ + HS- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.2; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C -T_c 190.6; -P_c 45.4; -Omega 0.008 #Amm(g) # Amm = Amm @@ -1262,13 +1260,13 @@ Ntg(g) Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C -T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.2; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 @@ -1325,7 +1323,17 @@ Pb(OH)2 389 Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O -log_k 8.15 -delta_h -13.99 kcal - +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES @@ -2769,7 +2777,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # REACTION_TEMPERATURE 1; 25 25 in 21 # USER_GRAPH 1; -headings Albite_data # 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3 -# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963–993. +# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963�993. # 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i # 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i # 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle @@ -2996,7 +3004,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # # # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # -# # # The default exchanger X can be used, uncomment the follwing lines +# # # The default exchanger X can be used, uncomment the following lines # # # redefine f_Na in the rate... # # RATES # # Montmorillonite @@ -3096,10 +3104,11 @@ Wollastonite -6.97 700 56 0.4 0 0 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). # Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are # hard-coded in calc_PR(): # kij CH4 CO2 H2S N2 # H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. # ============================================================================================= # The molar volumes of solids are entered with # -Vm vm cm3/mol @@ -3121,26 +3130,26 @@ Wollastonite -6.97 700 56 0.4 0 0 # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-H�ckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67. +# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp # diff --git a/database/pitzer.dat b/database/pitzer.dat index 0f7579f9..e10eb31b 100644 --- a/database/pitzer.dat +++ b/database/pitzer.dat @@ -40,13 +40,13 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.55 0 3.07 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 4.02 -1.836 0.415 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 3.07 for H+) -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.415 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.) # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) @@ -107,7 +107,7 @@ B(OH)3 = B(OH)3 -dw 1.1e-9 Br- = Br- -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 H4SiO4 = H4SiO4 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 @@ -132,7 +132,7 @@ H2Sg = H2Sg # H2S H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 491 1.851 0 0.3256 CO3-2 + H+ = HCO3- log_k 10.3393; delta_h -3.561 kcal @@ -145,6 +145,7 @@ CO3-2 + 2 H+ = CO2 + H2O delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -viscosity 1.15e-2 9.82e-2 3.59e-2 0 0 0 0.266 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 SO4-2 + H+ = HSO4- -log_k 1.988; -delta_h 3.85 kcal @@ -297,7 +298,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 log_k -17.09 delta_h -9.436 kcal - -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275 + -analytic -120.63 -0.1051 0 54.509 # 50�175�C, B�n�zeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Enstatite MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat @@ -507,11 +508,11 @@ Ntg(g) T_c 126.2; -P_c 33.5; -Omega 0.039 Mtg(g) Mtg = Mtg - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 T_c 373.2; -P_c 88.2; -Omega 0.1 PITZER -B0 @@ -691,7 +692,7 @@ PITZER Mg+2 Na+ 0.07 Na+ Sr+2 0.051 OH- SO4-2 -0.013 --LAMDA +-LAMBDA B(OH)3 Cl- 0.091 B(OH)3 K+ -0.14 B(OH)3 Na+ -0.097 @@ -702,7 +703,7 @@ PITZER Cl- CO2 -0.005 Cl- H2Sg -0.005 Cl- (H2Sg)2 -0.005 - CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C + CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150�C CO2 HSO4- -0.003 CO2 K+ 0.051 CO2 Mg+2 0.183 @@ -786,6 +787,17 @@ PITZER K+ OH- SO4-2 -0.05 Mg+2 Na+ SO4-2 -0.015 Na+ OH- SO4-2 -0.009 +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES @@ -979,10 +991,11 @@ END # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). # Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are # hard-coded in calc_PR(): # kij CH4 CO2 H2S N2 # H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. # ============================================================================================= # The molar volumes of solids are entered with # -Vm vm cm3/mol @@ -1004,27 +1017,27 @@ END # W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-H�ckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 5. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. -# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67. +# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62�71. # http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files # for the high P,T Pitzer model and improvements for Calcite. # ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113. diff --git a/database/sit.dat b/database/sit.dat index a14fc99d..91e80e4c 100644 --- a/database/sit.dat +++ b/database/sit.dat @@ -3433,7 +3433,7 @@ Eu+3 + 2 Malonate-2 = Eu(Malonate)2- -analytic 77.8E-1 00E+0 00E+0 00E+0 00E+0 Eu+3 + NO3- = Eu(NO3)+2 - log_k 1.21 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.21 #09RAO/TIA1 (Calculated using SIT) -analytic 12.1E-1 00E+0 00E+0 00E+0 00E+0 Eu+3 + Nta-3 = Eu(Nta) @@ -5657,7 +5657,7 @@ NpO2+2 - H+ + H2O = NpO2(OH)+ -analytic 24.25568E-1 00E+0 -22.43748E+2 00E+0 00E+0 NpO2+2 - 2 H+ + 2 H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii -analytic -12.21E+0 00E+0 00E+0 00E+0 00E+0 NpO2+ - 2 H+ + 2 H2O = NpO2(OH)2- @@ -6924,7 +6924,7 @@ Sm+3 + 2 F- = SmF2+ -analytic 97.32378E-1 00E+0 -98.46041E+1 00E+0 00E+0 Sm+3 - H+ + H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1 -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 Sn+2 + Cit-3 = Sn(Cit)- diff --git a/gtest/TestIPhreeqc.cpp b/gtest/TestIPhreeqc.cpp index cf0faf1d..d387b741 100644 --- a/gtest/TestIPhreeqc.cpp +++ b/gtest/TestIPhreeqc.cpp @@ -1929,7 +1929,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLineCount) obj.SetDumpStringOn(true); ASSERT_EQ(true, obj.GetDumpStringOn()); ASSERT_EQ(0, obj.RunAccumulated()); - ASSERT_EQ(34, obj.GetDumpStringLineCount()); + ASSERT_EQ(35, obj.GetDumpStringLineCount()); } TEST(TestIPhreeqc, TestGetDumpStringLine) @@ -1955,7 +1955,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLine) obj.SetDumpStringOn(true); ASSERT_EQ(true, obj.GetDumpStringOn()); ASSERT_EQ(0, obj.RunAccumulated()); - ASSERT_EQ(34, obj.GetDumpStringLineCount()); + ASSERT_EQ(35, obj.GetDumpStringLineCount()); int line = 0; @@ -1968,6 +1968,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLine) EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-cb")); EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-density")); EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-viscosity")); + EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-viscos_0")); EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-totals")); EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" C(4) ")); EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" Ca ")); @@ -2125,6 +2126,7 @@ TEST(TestIPhreeqc, TestSetDumpFileName) { ++i; } + ifs.close(); int line = 0; EXPECT_THAT(lines[line++], HasSubstr("SOLUTION_RAW")); @@ -2136,6 +2138,7 @@ TEST(TestIPhreeqc, TestSetDumpFileName) EXPECT_THAT(lines[line++], HasSubstr("-cb")); EXPECT_THAT(lines[line++], HasSubstr("-density")); EXPECT_THAT(lines[line++], HasSubstr("-viscosity")); + EXPECT_THAT(lines[line++], HasSubstr("-viscos_0")); EXPECT_THAT(lines[line++], HasSubstr("-totals")); EXPECT_THAT(lines[line++], HasSubstr(" C(4) ")); EXPECT_THAT(lines[line++], HasSubstr(" Ca ")); diff --git a/gtest/TestIPhreeqcLib.cpp b/gtest/TestIPhreeqcLib.cpp index c0129e48..c25cf48c 100644 --- a/gtest/TestIPhreeqcLib.cpp +++ b/gtest/TestIPhreeqcLib.cpp @@ -1819,7 +1819,7 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLineCount) ASSERT_EQ(IPQ_OK, ::SetDumpFileOn(n, 0)); ASSERT_EQ(IPQ_OK, ::SetDumpStringOn(n, 1)); ASSERT_EQ(0, ::RunAccumulated(n)); - ASSERT_EQ(34, ::GetDumpStringLineCount(n)); + ASSERT_EQ(35, ::GetDumpStringLineCount(n)); if (n >= 0) { @@ -1847,8 +1847,8 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLine) ASSERT_EQ(IPQ_OK, ::SetSelectedOutputFileOn(n, 0)); ASSERT_EQ(IPQ_OK, ::SetDumpFileOn(n, 0)); ASSERT_EQ(IPQ_OK, ::SetDumpStringOn(n, 1)); - ASSERT_EQ(0, ::RunAccumulated(n)); - ASSERT_EQ(34, ::GetDumpStringLineCount(n)); + ASSERT_EQ(0, ::RunAccumulated(n)); + ASSERT_EQ(35, ::GetDumpStringLineCount(n)); int line = 0; @@ -1861,6 +1861,7 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLine) EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-cb")); EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-density")); EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-viscosity")); + EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-viscos_0")); EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-totals")); EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr(" C(4) ")); EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr(" Ca ")); @@ -2343,6 +2344,7 @@ TEST(TestIPhreeqcLib, TestSetDumpFileName) { ++i; } + ifs.close(); int line = 0; EXPECT_THAT(lines[line++], HasSubstr("SOLUTION_RAW")); @@ -2354,6 +2356,7 @@ TEST(TestIPhreeqcLib, TestSetDumpFileName) EXPECT_THAT(lines[line++], HasSubstr("-cb")); EXPECT_THAT(lines[line++], HasSubstr("-density")); EXPECT_THAT(lines[line++], HasSubstr("-viscosity")); + EXPECT_THAT(lines[line++], HasSubstr("-viscos_0")); EXPECT_THAT(lines[line++], HasSubstr("-totals")); EXPECT_THAT(lines[line++], HasSubstr(" C(4) ")); EXPECT_THAT(lines[line++], HasSubstr(" Ca ")); diff --git a/phreeqc3-doc/README.Phreeqc.TXT b/phreeqc3-doc/README.Phreeqc.TXT index 131dae21..910bd0d7 100644 --- a/phreeqc3-doc/README.Phreeqc.TXT +++ b/phreeqc3-doc/README.Phreeqc.TXT @@ -221,7 +221,7 @@ D.4. Compile and install PHREEQC Phreeqc_2_1999_manual.pdf Manual for PHREEQC version 2 phreeqc.txt Short explanation for PHREEQC phreeqc3.chm Latest PHREEQC documentation - wrir02-4172.pdf Documenation of isotope calculations + wrir02-4172.pdf Documentation of isotope calculations Install\examples files: Input files for the 22 examples described in the version 3 manual @@ -332,7 +332,7 @@ E.8. Install the program. install/share/doc/phreeqc Phreeqc_3_2013_manual.pdf Manual for Phreeqc version 3 Phreeqc_2_1999_manual.pdf Manual for Phreeqc version 2 - wrir02-4172.pdf Documenation of isotope calculations + wrir02-4172.pdf Documentation of isotope calculations phreeqc.txt Short explanation for Phreeqc RELEASE Release notes README this readme file diff --git a/phreeqc3-doc/RELEASE.TXT b/phreeqc3-doc/RELEASE.TXT index 902b52a6..145842f6 100644 --- a/phreeqc3-doc/RELEASE.TXT +++ b/phreeqc3-doc/RELEASE.TXT @@ -1,8 +1,85 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ + ----------------- + November 15, 2024 + ----------------- + PhreeqcRM: Fixed a bug when the diffuse-layer disappeared in a PhreeqcRM calculation + with a Runge-Kutta integration and the rate went to zero. The error produced charge + imbalance because the surface transformed to a no-EDL surface; charge accumulated + on the surface and was balanced by an opposite charge imbalance in the solution. - ----------------- + ----------------- + November 13, 2024 + ----------------- + PHREEQCI: Resolved a bug that caused a buffer overflow and led to PHREEQCI + freezing when loaded under the Simplified Chinese locale. + + ----------------- + November 11, 2024 + ----------------- + PHREEQC: Added a new keyword data block GAS_BINARY_PARAMETERS that define + binary interaction coefficients for pairs of gas components. PHREEQC retains + some hard-coded interaction parameters, but these can be modified, and new + interaction parameters can be added with the new data block. The following + data block gives the hard-coded values in PHREEQC: + GAS_BINARY_PARAMETERS + H2O(g) CO2(g) 0.19 + H2O(g) H2S(g) 0.19 + H2O(g) H2Sg(g) 0.19 + H2O(g) CH4(g) 0.49 + H2O(g) Mtg(g) 0.49 + H2O(g) Methane(g) 0.49 + H2O(g) N2(g) 0.49 + H2O(g) Ntg(g) 0.49 + H2O(g) Ethane(g) 0.49 + H2O(g) Propane(g) 0.55 + + ----------------- + November 7, 2024 + ----------------- + PhreeqcRM: Fixed a bug when multiple PhreeqcRM instances were created in Fortran + with debug compilation. Some debugging code caused a failure if the instances did + not have the same number of cells. + + ----------------- + November 1, 2024 + ----------------- + Phreeqc: Updated H+ and Br- viscosity in Amm.dat, phreeqc.dat, phreeqc_rates.dat, and pitzer.dat. + Small change to basicsubs.cpp. + + ----------------- + October 24, 2024 + ----------------- + IPhreeqc: Updated IPhreeqc unit tests. + +Version 3.8.3: October 22, 2024 + + ----------------- + October 8, 2024 + ----------------- + PHREEQC: Revised the multicomponent diffusion calculation of heat and solutes, + accounting now for the heat also for the T-dependent viscosity of the solutions. + + ----------------- + October 8, 2024 + ----------------- + PHREEQC: Corrected spelling errors throughout PHREEQC as supplied by Mike Toews. + Modified "lamda" to "lambda" internally as suggested by Toews, but "lamda" and + "lambda" are both acceptable in Pitzer database files for backward compatibility. + + ----------------- + October 8, 2024 + ----------------- + PHREEQC: Fixed bug in MIX that produced erroneous temperature and pressure + if the solutions being mixed did not have 1 kg of water. (Note that PHREEQC does + not consider the heat content of the solutions when the temperature of the mixture + is calculated.) + + +Version 3.8.2: August 29, 2024 + + ----------------- August 27, 2024 - ----------------- + ----------------- Added variable "viscos_DDL" in EDL("viscos_DDL", "surface_name") to give the viscosity of a Donnan layer on a surface in BASIC. Note that the "surface_name" should not contain an underscore "_", the Donnan properties are for the surface, @@ -18,9 +95,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ Version 3.8.1: August 23, 2024 - ----------------- + ----------------- August 20, 2024 - ----------------- + ----------------- PhreeqcRM (Python): Expanded documentation in BMI Python example notebook for PHREEQC example 11 (ex11-advect.ipynb), courtesy of LimnoTech. @@ -46,13 +123,13 @@ Version 3.8.1: August 23, 2024 ----------------- August 8, 2024 - ----------------- + ----------------- PhreeqcRM (Python): Fixed one docstring. Added code to handle numpy arrays in yamlphreeqc. - ----------------- + ----------------- July 11, 2024 - ----------------- + ----------------- PHREEQC: Fixed a bug in the DUMP routines. Under some circumstances erroneous output was dumped for a user number. In most cases, the correct output was dumped following the erroneous output, which @@ -60,9 +137,9 @@ Version 3.8.1: August 23, 2024 Version 3.8.0: July 3, 2024 - ----------------- + ----------------- May 18, 2024 - ----------------- + ----------------- DATABASES: sit.dat was updated to version 12a (Aug 22, 2023) from www.thermochimie-tdb.com. @@ -70,9 +147,9 @@ Version 3.8.0: July 3, 2024 phreeqc_rates.dat, pitzer.dat. Tipping_Hurley.dat, and wateq4f.dat were reformatted by using the lsp utility by David Kinniburgh from phreeplot.org. - ----------------- + ----------------- May 3, 2024 - ----------------- + ----------------- PHREEQC: The -dw identifier of SOLUTION_SPECIES now has up to 7 items. -dw Dw(25C) dw_T a a2 visc a3 a_v_dif @@ -103,13 +180,13 @@ Version 3.8.0: July 3, 2024 The diffusion coefficient of H+ is handled differently with Falkenhagen equations. - ----------------- + ----------------- May 3, 2024 - ----------------- - PHREEQC: The ionic strength correction is for electromigration calculations + ----------------- + PHREEQC: The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). The correction is applied when the 6th parameter option is set to true for -multi_D in TRANSPORT: - + -multi_d true/false 1e-9 0.3 0.05 1.0 true/false # multicomponent diffusion true/false, multicomponent diffusion is used, @@ -120,22 +197,22 @@ Version 3.8.0: July 3, 2024 porewater diffusion coefficient Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). - ----------------- + ----------------- May 3, 2024 - ----------------- + ----------------- Database: Added new database phreeqc_rates.dat. The database augments phreeqc.dat with rate parameters from Palandri and Kharaka (2004), Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) (only Albite and quartz), and Hermanska, Voigt, Marieni, Declercq, - and Oelkers (2023). Parameters are defined in data blocks + and Oelkers (2023). Parameters are defined in data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA. All minerals with rate parameters have been added in a PHASES data block. Example RATES definitions using the different RATE_PARAMETERS_ parameters are provided for Albite and Quartz. - ----------------- + ----------------- April 27, 2024 - ----------------- + ----------------- Databases: Added new keyword data block MEAN_GAMMAS. Each line of the data block defines how to calculate the mean activity coefficient for a salt with a series of pairs of @@ -151,9 +228,9 @@ Version 3.8.0: July 3, 2024 10 g_MgCl2 = MEANG("MgCl2") - ----------------- + ----------------- April 27, 2024 - ----------------- + ----------------- PHREEQC: Added new keyword data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA and Basic functions RATE_PK, RATE_SVD, and RATE_HERMANSKA @@ -212,9 +289,9 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 10 rate = RATE_HERMANSKA("Anthophyllite") - ----------------- + ----------------- April 21, 2024 - ----------------- + ----------------- PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as GET and PUT, except the first argument for PUT$ is a character string, and GET$ returns a character string. You may use one or more indices as @@ -223,9 +300,9 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 PUT$("MgCl2", 1, 1, 1) x$ = GET$(1, 1, 1) - ----------------- + ----------------- April 19, 2024 - ----------------- + ----------------- DATABASE: Kinec.v2.dat is a new llnl.dat style database from the CarbFix2 and GECO projects that is included in new distributions of PHREEQC. This database contains the parameters for calculating mineral @@ -235,9 +312,9 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 equations and parameters reported by Oelkers and Addassi (2024, in preparation). - ----------------- + ----------------- April 15, 2024 - ----------------- + ----------------- PHREEQC: Fixed a memory error with iso.dat because it uses H3O+ instead of H+. The SC variable was uninitialized in that situation. @@ -248,9 +325,9 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 internal testing and list generators used the default temperature of 25C, which caused an error if the temperature grid did not span 25C. - ----------------- + ----------------- March 25, 2024 - ----------------- + ----------------- DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the specific conductance can now be done with a Debye-Hückel-Onsager equation that has both the electrophoretic and the relaxation term. (The standard @@ -289,52 +366,52 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 H2S(g) solubilities). However, without the limits, all water turned into H2O(g) in some cases and calculations failed. - ----------------- + ----------------- November 15, 2023 - ----------------- + ----------------- PHREEQC programs: Fixed a couple malloc checks, some compiler warnings, and removed some deprecated calls to strcpy and strcat. - ----------------- + ----------------- November 5, 2023 - ----------------- + ----------------- PHREEQC programs: Automatic testing was expanded to include MPI and additional compilers. - ----------------- + ----------------- November 1, 2023 - ----------------- + ----------------- PHREEQC: Logical statement in k_temp was modified to work with Intel optimization. The statement at the beginning of the routine was not handled correctly when some values were NaN. - ----------------- + ----------------- August 29, 2023 - ----------------- + ----------------- PhreeqcRM: Fixed bug in memory allocation for selected output. One array accumulated lines indefinitely, leading to ever increasing memory use. Memory use should now be relatively constant once all selected output has been defined and used. - ----------------- + ----------------- June 1, 2023 - ----------------- + ----------------- PhreeqcRM: Finalizing a Python version of PhreeqcRM that includes the BMI capabilities. Methods are documented in Python style and two test cases are available, one of which uses every Python method that is available. - ----------------- + ----------------- May 22, 2023 - ----------------- + ----------------- PhreeqcRM: Revised all F90 methods that return arrays to use allocatable arrays, so that, getter arrays are automatically dimensioned to the correct sizes - ----------------- + ----------------- May 22, 2023 - ----------------- + ----------------- PHREEQC: (See https://hydrochemistry.eu/ph3/release.html for html version of changes.) Added Basic function f_visc("H+") that returns the fractional contribution of a species to viscosity of the solution when parameters are defined for the species with -viscosity. Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole - eqution, assuming that the A term is small. The fractional contribution can be negative, for + equation, assuming that the A term is small. The fractional contribution can be negative, for example f_visc("K+") is usually less than zero. Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the @@ -449,9 +526,9 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). - ----------------- + ----------------- May 19, 2023 - ----------------- + ----------------- PhreeqcRM: Changed documentation of GetDensity and related functions to GetDensityCalculated. (GetDensity still exists for backward compatibility.) @@ -487,9 +564,9 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 The change in method names is intended to emphasize the difference between the user-specified saturations and and the module-calculated saturations. - ----------------- + ----------------- April 16, 2023 - ----------------- + ----------------- PhreeqcRM: Added new methods to simplify getting and setting component and aqueous species concentrations. @@ -514,9 +591,9 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 RM_SetIthConcentration(id, i, c) RM_SetIthSpeciesConcentration(id, i, c) - ----------------- + ----------------- April 14, 2023 - ----------------- + ----------------- PhreeqcRM: Added new methods to simplify setting initial conditions. New initial conditions methods: @@ -544,20 +621,20 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 RM_InitialSolidSolutions2Module(id, solid_solutions); RM_InitialSurfaces2Module(id, surfaces); - ----------------- + ----------------- February 28, 2023 - ----------------- + ----------------- PhreeqcRM: Revised names for PhreeqcRM test case source and output files (Tests subdirectory of distribution). Added tests SimpleAdvect_cpp, - SimpleAdvect_c and SimpleAdvect_f90. All transport results are the same for + SimpleAdvect_c and SimpleAdvect_f90. All transport results are the same for Advect_cpp, Advect_c, and Advect_f90, SimpleAdvect_cpp, - SimpleAdvect_c and SimpleAdvect_f90; however, the SimpleAdvect cases use - a minimal set of method calls, whereas the other cases demonstrate most - of the features of PhreeqcRM. + SimpleAdvect_c and SimpleAdvect_f90; however, the SimpleAdvect cases use + a minimal set of method calls, whereas the other cases demonstrate most + of the features of PhreeqcRM. - ----------------- + ----------------- February 26, 2023 - ----------------- + ----------------- PhreeqcRM: Added method InitializeYAML to initialize a PhreeqcRM instance. @@ -567,10 +644,10 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 contains names of PhreeqcRM methods and associated data, for example: RunFile: - workers: true - initial_phreeqc: true - utility: true - chemistry_name: advect.pqi + workers: true + initial_phreeqc: true + utility: true + chemistry_name: advect.pqi InitializeYAML can be used to process the directives defined in the YAML file. The method InitializeYAML is equivalent to BMI_Initialize. @@ -581,9 +658,9 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 and advection_bmi_cpp.cpp reads and processes the file to initialize a PhreeqcRM instance. - ----------------- + ----------------- February 26, 2023 - ----------------- + ----------------- PhreeqcRM: Added a BMI (Basic Model Interface) for C++ and Fortran. The interface is a repackaging of the available methods of PhreeqcRM. All PhreeqcRM methods are available in addition @@ -599,7 +676,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 The YAML capability would be especially useful if a GUI (Graphical User Interface) is used to set up model initial conditions. The GUI could write a YAML file that contains directives for PhreeqcRM methods that need to be run and - the corresonding data needed to initialize a PhreeqcRM instance--for example, + the corresponding data needed to initialize a PhreeqcRM instance--for example, setting units; running a PHREEQC input file to define initial and boundary conditions; distribution of initial conditions to the model cells; setting initial porosity, saturation, temperature, and pressure. @@ -611,23 +688,23 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 a sequential, noniterative transport calculation: PhreeqcRM phreeqc_rm(nxyz, nthreads); - phreeqc_rm.Initialize("myfile.yaml"); - int ncomps; - phreeqc_rm.GetValue("ComponentCount", &ncomps); - int ngrid; - phreeqc_rm.GetValue("GridCellCount", ngrid); - std::vector c(ngrid*ncomps, 0.0); - phreeqc_rm.GetValue("Concentrations", c.data()); - phreeqc_rm.SetValue("TimeStep", 86400); - for(double time = 0; time < 864000; time+=86400) - { - // Take a transport time step here and update the vector c. + phreeqc_rm.Initialize("myfile.yaml"); + int ncomps; + phreeqc_rm.GetValue("ComponentCount", &ncomps); + int ngrid; + phreeqc_rm.GetValue("GridCellCount", ngrid); + std::vector c(ngrid*ncomps, 0.0); + phreeqc_rm.GetValue("Concentrations", c.data()); + phreeqc_rm.SetValue("TimeStep", 86400); + for(double time = 0; time < 864000; time+=86400) + { + // Take a transport time step here and update the vector c. your_transport(c); - phreeqc_rm.SetValue("Time", time); - phreeqc_rm.SetValue("Concentrations", c.data()); - phreeqc_rm.Update(); - phreeqc_rm.GetValue("Concentrations", c.data()); - } + phreeqc_rm.SetValue("Time", time); + phreeqc_rm.SetValue("Concentrations", c.data()); + phreeqc_rm.Update(); + phreeqc_rm.GetValue("Concentrations", c.data()); + } The set of BMI methods is as follows: @@ -674,7 +751,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 identified by name. int GetVarNbytes(std::string name) - Returns the total number of bytes neded to store the value or vector + Returns the total number of bytes needed to store the value or vector of values identified by name. std::string GetVarType(std::string name) @@ -700,26 +777,26 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 prefix "bmif" and have an additional initial argument to identify the instance of BMIPhreeqcRM that is being used. - ----------------- + ----------------- February 26, 2023 - ----------------- + ----------------- PHREEQC: Fixed bug with Basic functions PR_P and PR_PHI. Values were incorrect after the first step when INCREMENTAL_REACTIONS was set to true. ----------------- February 25, 2023 - ----------------- + ----------------- ALL PROGRAMS: Added the latest version of the database Thermoddem to the distributions of PHREEQC programs. The database was downloaded from https://thermoddem.brgm.fr/. ----------------- March 23, 2022 - ----------------- + ----------------- PHREEQC: "MacInnes" was misspelled in one of the warning messages. - ----------------- + ----------------- December 18, 2021 ----------------- PHREEQC: Fixed transport bug where the end cell should not have @@ -727,7 +804,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 Version 3.7.3: December 2, 2021 - ----------------- + ----------------- November 27, 2021 ----------------- PHREEQC: Fixed a recently introduced bug in the options @@ -740,14 +817,14 @@ Version 3.7.3: December 2, 2021 were not read properly. Ranges of cells are now read correctly. - ---------------- + ---------------- November 7, 2021 ---------------- PHREEQC: Modified the initial guess for the potential terms when a surface related to a phase comes into existence; that is when the phase begins to precipitate. - ---------------- + ---------------- October 25, 2021 ---------------- PHREEQC: The Basic function DIFF_C returned an incorrect value at @@ -765,7 +842,7 @@ Version 3.7.3: December 2, 2021 The Basic functions are provided only for user output, so all TRANSPORT calculations used the correct temperature-dependent diffusion coefficients. - ---------------- + ---------------- October 25, 2021 ---------------- PHREEQC: Revised a bug fix from May 28, 2021 making Fe(+3) and Fe(3) @@ -778,21 +855,21 @@ Version 3.7.3: December 2, 2021 Version 3.7.1: September 21, 2021 --------------------------------------------------------------------------------------------- - -------------- + -------------- August 25, 2021 -------------- PHREEQC: Added new Basic functions MCD_JTOT and MCD_JCONC that return - multicomponent diffusion fluxes. MCD_JTOT returns the value of equation - 10 in the description of the TRANSPORT keyword in the PHREEQC 3 manual - for an aqueous species. MCD_JCONC returns the flux calculated by the - first term of equation 10. The functions ignore interlayer diffusion + multicomponent diffusion fluxes. MCD_JTOT returns the value of equation + 10 in the description of the TRANSPORT keyword in the PHREEQC 3 manual + for an aqueous species. MCD_JCONC returns the flux calculated by the + first term of equation 10. The functions ignore interlayer diffusion and only apply to multicomponent diffusion. Here are Basic examples. Uphill diffusion occurs when the two functions have opposite signs. 10 jtot = MCD_JTOT("Cl-") 20 jconc = MCD_JCONC("Cl-") - -------------- + -------------- July 30, 2021 -------------- PHREEQC: Modified the numerical method for Pitzer calculations when using @@ -800,7 +877,7 @@ Version 3.7.1: September 21, 2021 modified to account for the sequence of calculations, particularly that the mole fractions of gases are calculated within the molalities method. - ------------- + ------------- June 14, 2021 ------------- PhreeqcRM: Added capability to save the chemical state of the module in memory to @@ -813,15 +890,15 @@ Version 3.7.1: September 21, 2021 ... status = phreeqcrm.StateApply(i); status = phreeqcrm.StateDelete(i); - - -------------- + + -------------- May 28, 2021 -------------- PHREEQC: Fixed SELECTED_OUTPUT feature where Fe(+3) (and others) were not identified as legitimate redox states. Absence of "+" worked as expected. Same fix for Basic functions TOT and TOTMOL. - -------------- + -------------- April 10, 2021 -------------- PHREEQC: Fixed -add_constant for phases and aqueous, exchange, surface species. @@ -840,18 +917,18 @@ Version 3.7.0: April 29, 2021 Summary of Basic functions not include in PhreeqcI help: ADD_HEADING("NewHeading") Append a new heading to the list of -headings defined - in USER_PUNCH. Note: only useful in PhreeqcRM and takes effect - at next RunString, RunFile, or RunCells. + in USER_PUNCH. Note: only useful in PhreeqcRM and takes effect + at next RunString, RunFile, or RunCells. DEBYE_LENGTH Value of the Debye length. DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists, - Delta H is at reaction temperature; otherwise - Delta H at 25 C. + Delta H is at reaction temperature; otherwise + Delta H at 25 C. DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression exists, - Delta H is at reaction temperature, otherwise - Delta H at 25C. + Delta H is at reaction temperature, otherwise + Delta H at 25C. DH_A0(Na+") Debye-Hückel species-specific ion size parameter. @@ -862,11 +939,11 @@ EOL_NOTAB$ Omits the tab that is normally printed after ITERATIONS Total number of iterations for the calculation. NO_NEWLINE$ Omits the new line normally written after printing a USER_PUNCH block. - This function can be used to completely eliminate a line for a cell - (assuming no SELECTED_OUTPUT fields are defined). + This function can be used to completely eliminate a line for a cell + (assuming no SELECTED_OUTPUT fields are defined). SETDIFF_C("CO3-2", 1.18e-9) Sets dw for a species (see SOLUTION_SPECIES), returns - calculated diffusion coefficient at reaction temperature. + calculated diffusion coefficient at reaction temperature. SYS("element", count , name$, Sixth argument is new and determines the sort order, type$ , moles, 1) 0 sorted by 5th argument, 1, sorted by 3rd argument. @@ -899,7 +976,7 @@ DH_A0(Na+") Debye-Hückel species-specific ion size parameter. DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. - ------------- + ------------- March 10, 2021 ------------- PHREEQC: Merged changes from Tony Appelo's version. @@ -921,7 +998,7 @@ DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. and Robie (1994) and 50-175 °C from Bénézeth et al. (2018), GCA 224, 262-275. - ------------- + ------------- March 2, 2021 ------------- PhreeqcRM: Added new methods to retrieve and set the volumes @@ -936,21 +1013,21 @@ DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. equal to zero, the volume is applied to the cell, and the gas phase is forced to be a fixed-volume gas phase. - C++: + C++: IRM_RESULT GetGasPhaseVolume(std::vector& gas_pressure); IRM_RESULT setGasPhaseVolume(const std::vector& gas_pressure); Size of the vector is nxyz, the number of cells in the transport model. - C: + C: IRM_RESULT RM_GetGasPhaseVolume(int id, double* gas_volume); IRM_RESULT RM_SetGasPhaseVolume(int id, double* gas_volume); Size of the array is nxyz*sizeof(double), where nxyz is the number of cells in the transport model. - Fortran90: + Fortran90: IRM_RESULT RM_GetGasPhaseVolume(int id, double precision gas_volume(:)); IRM_RESULT RM_SetGasPhaseVolume(int id, double precision gas_volume(:)); @@ -961,7 +1038,7 @@ DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/. - ----------------- + ----------------- February 26, 2021 ----------------- @@ -1019,7 +1096,7 @@ DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. See HTML documentation of PhreeqcRM in download distributions or https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/. - ----------------- + ----------------- February 21, 2021 ----------------- PhreeqcRM: Added a new method to retrieve log10 molality (mol/kgw) @@ -1031,7 +1108,7 @@ DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. C: IRM_RESULT RM_GetSpeciesLog10Molalities(int id, double * species_log10molalities) - Fortran90: + Fortran90: integer function RM_GetSpeciesLog10Molalities(id, species_log10molalities) The first argument (id) is an integer, and the second argument is a @@ -1040,7 +1117,7 @@ DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. See HTML documentation of PhreeqcRM in download distributions or https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm/. - ----------------- + ----------------- February 20, 2021 ----------------- Phreeqc: Added optional 6th argument to Basic function SYS that @@ -1054,7 +1131,7 @@ DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. SYS("element", count , name$ , type$ , moles, 0) Sort by 3rd field (name$): - SYS("element", count , name$ , type$ , moles, 1) + SYS("element", count , name$ , type$ , moles, 1) ----------------- @@ -1062,7 +1139,7 @@ DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. ----------------- PhreeqcRM: Fixed zero divide dumping one-cell model. . - ---------------- + ---------------- November 24, 2020 ---------------- PHREEQC: Added new Basic functions to control USER_PUNCH output. @@ -1095,7 +1172,7 @@ USER_PUNCH 2 30 PUT(999,1) 100 REM - ---------------- + ---------------- August 17, 2020 ---------------- PHREEQC: Changes to implicit Nernst Planck calculations for electro-migration. @@ -1110,7 +1187,7 @@ USER_PUNCH 2 related to the decay of the surface potential with distance from the surface. Theory says that the potential at distance d from the surface is equal to psi0*exp(d/DL), where psi0 is the surface potential and DL is - the Debye length. The lengh is inversely related to ionic strength. + the Debye length. The length is inversely related to ionic strength. Example: 10 DL = DEBYE_LENGTH @@ -1181,14 +1258,14 @@ Version 3.6.2: January 28, 2020 ---------------- January 28, 2020 ---------------- - PhreeqcRM: Documenation for Fortran RM_RunString had incorrect order for instances. + PhreeqcRM: Documentation for Fortran RM_RunString had incorrect order for instances. The order is workers, initial_phreeqc, utilities. ---------------- January 23, 2020 ---------------- - Updated documentation in phreeqc.chm and online + Updated documentation in phreeqc.chm and online https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqc3-html/phreeqc3.htm PHREEQC: Added silicate sorption to Hfo_w from Swedlund, P.J. and Webster, J.G., 1999, @@ -1214,8 +1291,8 @@ Version 3.6.1: January 7, 2020 PHREEQC: SURFACE 8 Constant capacitance model - Ha_aH 3.70E-06 1500 0.010 - -ccm 3.196 + Ha_aH 3.70E-06 1500 0.010 + -ccm 3.196 -ccm indicates that the surfaces in the surface assemblage use the constant-capacitance model. The single parameter is the @@ -1260,7 +1337,7 @@ Version 3.6.1: January 7, 2020 be bypassed. PHREEQC: - TRANSPORT + TRANSPORT -same model 2-5 8-11 Added an option to use the chemical model structure of the previous @@ -1350,9 +1427,9 @@ Version 3.6.1: January 7, 2020 solutions: SOLUTION_MIX 2-4 # new solutions 2, 3 and 4: - 1 0.5 # solution number, fraction - 4 1.5 # solution number, fraction - 6 0.3 # etc. + 1 0.5 # solution number, fraction + 4 1.5 # solution number, fraction + 6 0.3 # etc. ----------------- January 31, 2019 @@ -1366,16 +1443,16 @@ Version 3.6.1: January 7, 2020 ----------------- PHREEQC: Bug fix of incorrect mass added in solid solutions with a component - containing an element not present initially, but added with - INCREMENTAL_REACTIONS. + containing an element not present initially, but added with + INCREMENTAL_REACTIONS. PHREEQC: Enabled active_fraction factors for EXCHANGE_SPECIES in Pitzer activity - models, and generally improved the convergence of exchange calculations with - active_fraction factors. - + models, and generally improved the convergence of exchange calculations with + active_fraction factors. + Active_fraction factors are useful for modeling non-ideal ion exchange, see - https://hydrochemistry.eu/exmpls/a_f.html for an example of active - fraction model for varying exchange selectivity. + https://hydrochemistry.eu/exmpls/a_f.html for an example of active + fraction model for varying exchange selectivity. The aquia example https://hydrochemistry.eu/exmpls/aquia.html now runs 3 times faster. @@ -1695,9 +1772,9 @@ Version 3.6.1: January 7, 2020 C++ method: IRM_RESULT GetSpeciesLog10Gammas (std::vector< double > &species_log10gammas) - Fortran method: + Fortran method: integer function RM_GetSpeciesLog10Gammas(integer, intent(in) id, - double precision, dimension(:,:), intent(out) species_log10gammas) + double precision, dimension(:,:), intent(out) species_log10gammas) C method: IRM_RESULT RM_GetSpeciesLog10Gammas(int id, double * species_log10gammas) @@ -1862,7 +1939,7 @@ Version 3.4.0: November 9, 2017 (svn 12927) H+ = H+ -dw 9.31e-9 763 0.46 1e-10 - where the first number is the diffusion coeficient at 25 C, and the second number is a damping + where the first number is the diffusion coefficient at 25 C, and the second number is a damping factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka, 1997, Ind. Chem. Eng. Res. 36, 1932-1943: @@ -2264,112 +2341,112 @@ Version 3.3.5 (10806): February 3, 2016 PHREEQC: Erroneous input could cause a segmentation fault for surfaces related to minerals or kinetics. - --------- - svn 10644 - --------- + --------- + svn 10644 + --------- PHREEQC: Minor format change for specific conductance. - --------- - svn 10640 - --------- + --------- + svn 10640 + --------- PhreeqcRM: Advection example in C and C++ had wrong MPI type for integer transfers. Example code in documentation also had wrong MPI type for some integer transfers. Integer transfers in Fortran should use MPI_INTEGER, while integer transfers in C and C++ should use MPI_INT. - --------- - svn 10632 - --------- + --------- + svn 10632 + --------- PhreeqcRM: Revised transfer of data for MPI when rebalancing. Serializes lists of characters, integers, and doubles, instead of writing full "dump" version of each reaction. Is much faster for cell transfers when rebalancing among processes. - --------- - svn 10630 - --------- + --------- + svn 10630 + --------- PhreeqcRM: Fixed bug when transferring data for MPI. Surface related to kinetics lost concentrations of sorbed elements. - --------- - svn 10585 - --------- + --------- + svn 10585 + --------- Phreeqc: New set of convergence parameters that delay the removal of an unstable phase by 1 iteration. Also new KNOBS identifier, -equi_delay n, where n is the number of iterations to retain an unstable phase. - --------- - svn 10537 - --------- + --------- + svn 10537 + --------- Phreeqc: Comments for K-spar and Albite RATEs were incorrect for phreeqc.dat and wateq4f.dat - --------- - svn 10521 - --------- + --------- + svn 10521 + --------- PhreeqcRM: Provided better error message for CreateMapping errors. Version 3.3.3 (10424): October 23, 2015 - --------- - svn 10409 - --------- + --------- + svn 10409 + --------- PhreeqcRM: C function clock() does not provide sufficient resolution. Efficiency calculation generated NaN, and rebalancing was poor. Revised to use MPI and OpenMP timers when available. - --------- - svn 10393 - --------- + --------- + svn 10393 + --------- PhreeqcRM: Efficiency calculation generated NaN for OpenMP calculations. - --------- - svn 10385 - --------- + --------- + svn 10385 + --------- PHREEQC: Fixed formula for pressure dependence of B1, B2, F1, F2 in the Pitzer formulation. Previously had a limit of -10C; temperatures less than -10 produced a floating point exception and convergence failure. - --------- - svn 10364 - --------- + --------- + svn 10364 + --------- IPhreeqc and PhreeqcRM: Debug version asserted when trying to write an error message to std::cerr. - --------- - svn 10359 - --------- + --------- + svn 10359 + --------- PhreeqcRM: Added methods and documentation for RM_GetEndCell and RM_GetStartCell for C and Fortran. C++ methods already existed. The methods give the range of chemistry cell numbers that are assigned by each worker (OpenMP) or process (MPI). If rebalancing is enabled, these numbers may change as cells are shifted among workers or processes. Version 3.3.2 (10335): October 2, 2015 - --------- - svn 10332 - --------- - PhreeqcRM: Bug in configure scripts required developer zlib to be installed. Now - zlib is only needed if the --with-zlib option is given in order to write compressed - dump files (USE_GZ). + --------- + svn 10332 + --------- + PhreeqcRM: Bug in configure scripts required developer zlib to be installed. Now + zlib is only needed if the --with-zlib option is given in order to write compressed + dump files (USE_GZ). - --------- - svn 10327 - --------- - PHREEQC: Fixed bug with SOLUTION_SPREAD. Element names starting with "[" were - not handled correctly. - + --------- + svn 10327 + --------- + PHREEQC: Fixed bug with SOLUTION_SPREAD. Element names starting with "[" were + not handled correctly. + --------- svn 10317 --------- PHREEQC: Handled case where GAS_PHASE components were not defined in PHASES. - - --------- - svn 10311 - --------- - New R version submitted. + + --------- + svn 10311 + --------- + New R version submitted. - --------- - svn 10255 - --------- - PhreeqcRM: Added new method SetScreenOn (RM_SetScreenOn) to control messages - about rebalancing and any messages written with ScreenMessage (RM_ScreenMessage). - + --------- + svn 10255 + --------- + PhreeqcRM: Added new method SetScreenOn (RM_SetScreenOn) to control messages + about rebalancing and any messages written with ScreenMessage (RM_ScreenMessage). + Version 3.3.0: September 15, 2015 --------------- @@ -2381,104 +2458,104 @@ Version 3.3.0: September 15, 2015 had lists of these variables for all nxyz cells in the model. The changes should decrease the total amount of memory needed for MPI runs using PhreeqcRM. - --------------- - svn 10231&10237 - --------------- - IPhreeqc: Fixed a bug in the Fortran module, where logical variables (such as + --------------- + svn 10231&10237 + --------------- + IPhreeqc: Fixed a bug in the Fortran module, where logical variables (such as print control) could be set to true, but not back to false. - --------- - svn 10177 - --------- - PHREEQC: Additional print for Donnan layer. + --------- + svn 10177 + --------- + PHREEQC: Additional print for Donnan layer. - --------- - svn 10176 - --------- - Pitzer.dat: Updates to CO2 and CH4 in pitzer.dat affecting gas solubilities. + --------- + svn 10176 + --------- + Pitzer.dat: Updates to CO2 and CH4 in pitzer.dat affecting gas solubilities. Version 3.2.2: August 24, 2015 - --------- - svn 10118 - --------- - PhreeqcRM: Fixed same "feature" in C RM_GetBackwardMapping that - resulted in very slow callback function response. - - --------- - svn 10112 - --------- - Modified exceptions IPhreeqcStop and PhreeqcRMStop to - compile on Linux. - - --------- - svn 10107 - --------- - Modified exceptions IPhreeqcStop and PhreeqcRMStop to - allow them to be caught with other std::exceptions. - - --------- - svn 10089 - --------- - Modified open_output_files and close_output_files so that - stderr, stdout, and stdlog cannot be closed. - - --------- - svn 10072 - --------- - PhreeqcRM: Fixed a "feature" in Fortran RM_GetBackwardMapping that - resulted in very slow callback function response. - - - --------- - svn 10053 - --------- - Moved files to /common directory for files that are used in both - phreeqc and phastinput. - - --------- - svn 10047 - --------- - In PhreeqcRM, made default rebalance fraction 0.0. - - --------- - svn 10040 - --------- - Bug in solution constructor caused PhreeqcRM debug tests to fail. - - --------- - svn 10030 - --------- - Null pointer if K-Cl interaction parameters (b0, b1, c0) were not defined. - - --------- - svn 10013 - --------- - The enrichment factor for diffusion in the diffuse layer was incorrectly - implemented. + --------- + svn 10118 + --------- + PhreeqcRM: Fixed same "feature" in C RM_GetBackwardMapping that + resulted in very slow callback function response. + + --------- + svn 10112 + --------- + Modified exceptions IPhreeqcStop and PhreeqcRMStop to + compile on Linux. + + --------- + svn 10107 + --------- + Modified exceptions IPhreeqcStop and PhreeqcRMStop to + allow them to be caught with other std::exceptions. + + --------- + svn 10089 + --------- + Modified open_output_files and close_output_files so that + stderr, stdout, and stdlog cannot be closed. + + --------- + svn 10072 + --------- + PhreeqcRM: Fixed a "feature" in Fortran RM_GetBackwardMapping that + resulted in very slow callback function response. + + + --------- + svn 10053 + --------- + Moved files to /common directory for files that are used in both + phreeqc and phastinput. + + --------- + svn 10047 + --------- + In PhreeqcRM, made default rebalance fraction 0.0. + + --------- + svn 10040 + --------- + Bug in solution constructor caused PhreeqcRM debug tests to fail. + + --------- + svn 10030 + --------- + Null pointer if K-Cl interaction parameters (b0, b1, c0) were not defined. + + --------- + svn 10013 + --------- + The enrichment factor for diffusion in the diffuse layer was incorrectly + implemented. - --------- - svn 10006 - --------- - Fix rare instance where mu = 0 caused a divide by zero. - - -------- - svn 9998 - -------- - Pitzer.dat was adjusted to fit CO2 pressure and density by changing - Vm, analytical expression, and adding a CO2-CO2 iteraction parameter. - - -------- - svn 9995 - -------- - Pressure of a gas phase mixture was calculated incorrectly in some - elevated T,P cases. - - -------- - svn 9915 - -------- - New Basic function EDL_SPECIES returns the moles of - species in the electrical double layer. Applies when -DONNAN or - -DIFFUSE_LAYER are defined in SURFACE calculations. + --------- + svn 10006 + --------- + Fix rare instance where mu = 0 caused a divide by zero. + + -------- + svn 9998 + -------- + Pitzer.dat was adjusted to fit CO2 pressure and density by changing + Vm, analytical expression, and adding a CO2-CO2 interaction parameter. + + -------- + svn 9995 + -------- + Pressure of a gas phase mixture was calculated incorrectly in some + elevated T,P cases. + + -------- + svn 9915 + -------- + New Basic function EDL_SPECIES returns the moles of + species in the electrical double layer. Applies when -DONNAN or + -DIFFUSE_LAYER are defined in SURFACE calculations. EDL_SPECIES(surf$, count, name$, moles, area, thickness) @@ -2501,8 +2578,8 @@ Version 3.2.2: August 24, 2015 The volume of the diffuse layer is area * thickness, and the concentrations of the species in the diffuse layer are the number of moles divided by the volume. - - Example: + + Example: 10 t = EDL_SPECIES("Hfo", count, name$, moles, area, thickness) 20 PRINT "Surface: Hfo" 30 PRINT "Area: ", area @@ -2514,91 +2591,91 @@ Version 3.2.2: August 24, 2015 Version 3.2.1: July 7, 2015 - -------- - svn 9930 - -------- - PhreeqcRM had a serious error in the convertion of units from transport - to themodule. The error occurred when using H2O as a component and mg/L - as the transport unit. + -------- + svn 9930 + -------- + PhreeqcRM had a serious error in the conversion of units from transport + to themodule. The error occurred when using H2O as a component and mg/L + as the transport unit. Version 3.2.0: June 10, 2015 - -------- - svn 9809 - -------- - Pitzer calculations were optimized. The etheta calculation was improved - thans to Wouter Falkena and the MoReS team. Inefficient loops were also - rewritten. + -------- + svn 9809 + -------- + Pitzer calculations were optimized. The etheta calculation was improved + thans to Wouter Falkena and the MoReS team. Inefficient loops were also + rewritten. - -------- - svn 9665 - -------- - See README.IPhreeqc.TXT for additional information about the IPhreeqc Module. + -------- + svn 9665 + -------- + See README.IPhreeqc.TXT for additional information about the IPhreeqc Module. - The IPhreeqc module has been updated to use CMake (build process manager) - for Visual Studio builds. CMake can be downloaded from http://www.cmake.org. - - Fortran, you will need to include the source file IPhreeqc_interface.F90 - in your project files. This file defines the IPhreeqc Fortran module. - - For example: + The IPhreeqc module has been updated to use CMake (build process manager) + for Visual Studio builds. CMake can be downloaded from http://www.cmake.org. + + Fortran, you will need to include the source file IPhreeqc_interface.F90 + in your project files. This file defines the IPhreeqc Fortran module. + + For example: - USE IPhreeqc - INTEGER(KIND=4) id - id = CreateIPhreeqc() - - This replaces the need to use the include files IPhreeqc.f.inc/IPhreeqc.f90.inc. + USE IPhreeqc + INTEGER(KIND=4) id + id = CreateIPhreeqc() + + This replaces the need to use the include files IPhreeqc.f.inc/IPhreeqc.f90.inc. - You will need to link to the IPhreeqc(d).lib/libiphreeqc.a that is created - during the build process. + You will need to link to the IPhreeqc(d).lib/libiphreeqc.a that is created + during the build process. - -------- - svn 9639 - -------- - After reading a dumped surface (SURFACE_RAW), it was later processed - incorrectly, resulting in a mass loss of the elements that were attached - to the surface. - - -------- - svn 9639 - -------- - Revised SIT database from www.thermochimie-tdb.com (sit.dat). Version 9a, - released 7/28/2014. - - -------- - svn 9639 - -------- - Revised numerical method for SIT aqueous model. Optimized processing of lists - of SIT parameters, revised method to obtain initial values of master variables, - added basis switching. + -------- + svn 9639 + -------- + After reading a dumped surface (SURFACE_RAW), it was later processed + incorrectly, resulting in a mass loss of the elements that were attached + to the surface. + + -------- + svn 9639 + -------- + Revised SIT database from www.thermochimie-tdb.com (sit.dat). Version 9a, + released 7/28/2014. + + -------- + svn 9639 + -------- + Revised numerical method for SIT aqueous model. Optimized processing of lists + of SIT parameters, revised method to obtain initial values of master variables, + added basis switching. - -------- - svn 9462 - -------- - RATES definitions were revised in all databases. The area parameter - was changed to specific area (area per mole of reactant). Also, for aqueous kinetic - reactions, the solution volume was added explicitly. The changes - were made to facilitate a new version of PHAST that uses a representative - volume that does not have one liter of water. - - -------- - svn 9434 - -------- - Basic function lk_phase did not account for pressure properly. - - -------- - svn 9424 - -------- - IPhreeqc Basic callback was modified to use ISO_C_BINDING. IPhreeqc - will ultimately be a Fortran module. - - -------- - svn 9386 - -------- - Basic function SYS was missing the "equi" option to return - the equilibrium phases in the current system. - + -------- + svn 9462 + -------- + RATES definitions were revised in all databases. The area parameter + was changed to specific area (area per mole of reactant). Also, for aqueous kinetic + reactions, the solution volume was added explicitly. The changes + were made to facilitate a new version of PHAST that uses a representative + volume that does not have one liter of water. + + -------- + svn 9434 + -------- + Basic function lk_phase did not account for pressure properly. + + -------- + svn 9424 + -------- + IPhreeqc Basic callback was modified to use ISO_C_BINDING. IPhreeqc + will ultimately be a Fortran module. + + -------- + svn 9386 + -------- + Basic function SYS was missing the "equi" option to return + the equilibrium phases in the current system. + USER_PRINT 10 t = SYS("equi", count, name$, type$, moles) 15 PRINT "Number of equilibrium phases: ", count @@ -2606,395 +2683,395 @@ Version 3.2.0: June 10, 2015 30 PRINT PAD(name$(i),20), moles(i) 40 next i END - - t is the total number of moles of equilibrium phases - count is the number of equilibrium phases - name$ is an array with the names of the equilibrium phases - type$ is an array with "equi" for each equilibrium phase - moles is an array with the number of moles of each equilibrium phase - + + t is the total number of moles of equilibrium phases + count is the number of equilibrium phases + name$ is an array with the names of the equilibrium phases + type$ is an array with "equi" for each equilibrium phase + moles is an array with the number of moles of each equilibrium phase + - -------- - svn 9386 - -------- - New frezchem.dat database from Jonathon Toner and the - developers of the frezchem code (Toner and Sletten (2013), - Marion and coworkers). Frezchem is a Pitzer model for temperatures - of 0 C and below. - - -------- - svn 9345 - -------- - Initial solution number for a reaction calculation is now assigned - for SOLUTION_SPREAD in all cases. - - -------- - svn 9345 - -------- - Adjustment to the Peng-Robinson calculation for example with SO2. - - -------- - svn 9324 - -------- - Fixed divide by zero if gas phase components had all zero partial - pressures. - - -------- - svn 9309 - -------- - The function SURF gave incorrect results for O and H if O and H - were in the master species (SurfOH, for example). + -------- + svn 9386 + -------- + New frezchem.dat database from Jonathon Toner and the + developers of the frezchem code (Toner and Sletten (2013), + Marion and coworkers). Frezchem is a Pitzer model for temperatures + of 0 C and below. + + -------- + svn 9345 + -------- + Initial solution number for a reaction calculation is now assigned + for SOLUTION_SPREAD in all cases. + + -------- + svn 9345 + -------- + Adjustment to the Peng-Robinson calculation for example with SO2. + + -------- + svn 9324 + -------- + Fixed divide by zero if gas phase components had all zero partial + pressures. + + -------- + svn 9309 + -------- + The function SURF gave incorrect results for O and H if O and H + were in the master species (SurfOH, for example). - -------- - svn 9308 - -------- - Bug with case dependence of mineral names when running transport. If - case differed in adjacent cells for an EQUILIBRIUM_PHASE name, it could - lead to a program failure. Revised to remove case dependence. - - -------- - svn 9302 - -------- - Fixed Visual Studio static checker warnings. + -------- + svn 9308 + -------- + Bug with case dependence of mineral names when running transport. If + case differed in adjacent cells for an EQUILIBRIUM_PHASE name, it could + lead to a program failure. Revised to remove case dependence. + + -------- + svn 9302 + -------- + Fixed Visual Studio static checker warnings. - -------- - svn 9250 - -------- - Revised parameters for pitzer.dat. Additional temperature dependence, - element Si was added, calcite parameters adjusted for higher temperature. + -------- + svn 9250 + -------- + Revised parameters for pitzer.dat. Additional temperature dependence, + element Si was added, calcite parameters adjusted for higher temperature. Version 3.1.7: February 10, 2015 - -------- - svn 9203 - -------- - Fixed IPhreeqc. An error occurred when an empty string was sent to - IPhreeqc from Fortran. + -------- + svn 9203 + -------- + Fixed IPhreeqc. An error occurred when an empty string was sent to + IPhreeqc from Fortran. Version 3.1.6: January 21, 2015 - -------- - svn 9191 - -------- - IPhreeqc "any" distribution was missing file fimpl.h for Windows builds. + -------- + svn 9191 + -------- + IPhreeqc "any" distribution was missing file fimpl.h for Windows builds. - -------- - svn 9084 - -------- - Fixed initialization of cxxPPassemblage. - - -------- - svn 9165 - -------- - Fixed initialization of NameDouble. + -------- + svn 9084 + -------- + Fixed initialization of cxxPPassemblage. + + -------- + svn 9165 + -------- + Fixed initialization of NameDouble. Version 3.1.5: December 18, 2014 - -------- - svn 9084 - -------- - Fixed warnings identified by CRAN. - - -------- - svn 9073 - -------- - Aqueous species H+ was missing from the list of species returned by - SYS("aq", count, name$, type$, moles). - - -------- - svn 9072 - -------- - Added Basic function diff_c, which returns the diffusion coefficient - for a species at 25 C. - - For example, - d = DIFF_C("CO3-2") - - -------- - svn 9029 - -------- - In inverse modeling, the writing of input files for NetpathXL was - incorrect. Revisions to the program had eliminated a speciation - calculation necessary to provide the correct values. - - -------- - svn 9000 - -------- - Kinetic names were not saved correctly to allow unique retrival by name. - The error could have lead to misidentification of kinetic reactions for a - cell. - - -------- - svn 8957 - -------- - Uninitialized variable for commands of USER_PUNCH. + -------- + svn 9084 + -------- + Fixed warnings identified by CRAN. + + -------- + svn 9073 + -------- + Aqueous species H+ was missing from the list of species returned by + SYS("aq", count, name$, type$, moles). + + -------- + svn 9072 + -------- + Added Basic function diff_c, which returns the diffusion coefficient + for a species at 25 C. + + For example, + d = DIFF_C("CO3-2") + + -------- + svn 9029 + -------- + In inverse modeling, the writing of input files for NetpathXL was + incorrect. Revisions to the program had eliminated a speciation + calculation necessary to provide the correct values. + + -------- + svn 9000 + -------- + Kinetic names were not saved correctly to allow unique retrieval by name. + The error could have lead to misidentification of kinetic reactions for a + cell. + + -------- + svn 8957 + -------- + Uninitialized variable for commands of USER_PUNCH. Version 3.1.4: August 20, 2014 - -------- - svn 8925 - -------- - - Molar volume was not calculated correctly in mixing a gas. - - -------- - svn 8923 - -------- - - Acentric factor for H2(g) had positive sign. Corrected to - negative for H2(g) and Hdg(g) in phreeqc.dat, Amm.dat, and pitzer.dat. + -------- + svn 8925 + -------- + + Molar volume was not calculated correctly in mixing a gas. + + -------- + svn 8923 + -------- + + Acentric factor for H2(g) had positive sign. Corrected to + negative for H2(g) and Hdg(g) in phreeqc.dat, Amm.dat, and pitzer.dat. - -------- - svn 8919 - -------- - - When a batch kinetic reaction was simulated, followed by a transport - simulation with kinetics, the time was not reset between the - two simulations. + -------- + svn 8919 + -------- + + When a batch kinetic reaction was simulated, followed by a transport + simulation with kinetics, the time was not reset between the + two simulations. Version 3.1.3: August 6, 2014 - -------- - svn 8895 - -------- - - Missing initializations in class_main. - - -------- - svn 8879 - -------- - - Pressure was incorrect in mix of GAS_PHASE. Also fixed - a NULL pointer when the element in a gas phase was missing - from the system. - - -------- - svn 8875 - -------- - - Error reading dump of SURFACE when using no_edl option. - - -------- - svn 8847 - -------- - - Series of changes to correct memory leaks, uninitialized - variables, variables set but not used, and other warnings - detected by Valgrind and Visual Studio. - - -------- - svn 8756 - -------- - - Relative dielectric constant was not calculated correctly. - - -------- - svn 8755 - -------- - - Basic function LK_SPECIES was changed to use the - the log K as found in the SOLUTION_SPECIES - definition. Previously, the log K was for the - equations rewritten to the current master species. - - -------- - svn 8741 - -------- - - Handling of isotopes uncertainty was inconsistent with - documentation in INVERSE_MODELING. Also missing - defaults for O and H redox states. - - -------- - svn 8628 - -------- - - Entities with negative user numbers are not dumped. - - -------- - svn 8622 - -------- - - Modifications to meet R requirements. - - -------- - svn 8576 - -------- - - Fixed error when Pitzer or SIT parameter was redefined. - + -------- + svn 8895 + -------- + + Missing initializations in class_main. + + -------- + svn 8879 + -------- + + Pressure was incorrect in mix of GAS_PHASE. Also fixed + a NULL pointer when the element in a gas phase was missing + from the system. + + -------- + svn 8875 + -------- + + Error reading dump of SURFACE when using no_edl option. + + -------- + svn 8847 + -------- + + Series of changes to correct memory leaks, uninitialized + variables, variables set but not used, and other warnings + detected by Valgrind and Visual Studio. + + -------- + svn 8756 + -------- + + Relative dielectric constant was not calculated correctly. + + -------- + svn 8755 + -------- + + Basic function LK_SPECIES was changed to use the + the log K as found in the SOLUTION_SPECIES + definition. Previously, the log K was for the + equations rewritten to the current master species. + + -------- + svn 8741 + -------- + + Handling of isotopes uncertainty was inconsistent with + documentation in INVERSE_MODELING. Also missing + defaults for O and H redox states. + + -------- + svn 8628 + -------- + + Entities with negative user numbers are not dumped. + + -------- + svn 8622 + -------- + + Modifications to meet R requirements. + + -------- + svn 8576 + -------- + + Fixed error when Pitzer or SIT parameter was redefined. + Version 3.1.2: March 1, 2014 - -------- - svn 8532 - -------- - - Changed the way the pressure is assigned to a fixed-pressure - gas phase in a reaction calculation. Previously, pressure - of the gas phase did not change (unless GAS_PHASE_MODIFY - was used). Now, if REACTION_PRESSURE is defined, it is - used for the fixed pressure of the gas. - + -------- + svn 8532 + -------- + + Changed the way the pressure is assigned to a fixed-pressure + gas phase in a reaction calculation. Previously, pressure + of the gas phase did not change (unless GAS_PHASE_MODIFY + was used). Now, if REACTION_PRESSURE is defined, it is + used for the fixed pressure of the gas. + - -------- - svn 8520 - -------- - - Changes in MCD to accomodate unequal cell lengths. - - -------- - svn 8502 - -------- - - Modified not to DUMP temporary entities with negative user numbers. + -------- + svn 8520 + -------- + + Changes in MCD to accommodate unequal cell lengths. + + -------- + svn 8502 + -------- + + Modified not to DUMP temporary entities with negative user numbers. - -------- - svn 8484 - -------- - - Modified to allow diffusion calculations in TRANSPORT with unequal - cell lengths. + -------- + svn 8484 + -------- + + Modified to allow diffusion calculations in TRANSPORT with unequal + cell lengths. - -------- - svn 8469 - -------- - - Logic for connecting points in USER_GRAPH was revised. + -------- + svn 8469 + -------- + + Logic for connecting points in USER_GRAPH was revised. - -------- - svn 8453 - -------- - - Error where punch file was deleted twice if there was a Basic error. - No longer an error if you try to modify a non-existing entity (SOLUTION, - EXCHANGE, etc), only a warning. - - -------- - svn 8378 - -------- - - Removed yellow from colors for graphing; it was sometimes hard to see. - Changed Li molar volume in pitzer.dat, Amm.dat, and phreeqc.dat. + -------- + svn 8453 + -------- + + Error where punch file was deleted twice if there was a Basic error. + No longer an error if you try to modify a non-existing entity (SOLUTION, + EXCHANGE, etc), only a warning. + + -------- + svn 8378 + -------- + + Removed yellow from colors for graphing; it was sometimes hard to see. + Changed Li molar volume in pitzer.dat, Amm.dat, and phreeqc.dat. - ------------- - svn 8371-8375 - ------------- - - Multiple bug fixes pointed out by Marco De-Vroed. Set basic_interpreter - to NULL after deleting. Revised handling of initial data for initial-solution - calculations. Revised logic for switching to numerical derivatives for - high-pressure calculations, the variable switch_numerical was removed. - - -------- - svn 8356 - -------- - - Fixed bug with solution volume in initial solutions - containing Alkalinity. + ------------- + svn 8371-8375 + ------------- + + Multiple bug fixes pointed out by Marco De-Vroed. Set basic_interpreter + to NULL after deleting. Revised handling of initial data for initial-solution + calculations. Revised logic for switching to numerical derivatives for + high-pressure calculations, the variable switch_numerical was removed. + + -------- + svn 8356 + -------- + + Fixed bug with solution volume in initial solutions + containing Alkalinity. - -------- - svn 8301 - -------- + -------- + svn 8301 + -------- - Density was not stored with the solution after a calculation. - - -------- - svn 8293 - -------- - - Solution volume was not initialized in zero(), and pressure was not set correctly - when mixing solutions. - + Density was not stored with the solution after a calculation. + + -------- + svn 8293 + -------- + + Solution volume was not initialized in zero(), and pressure was not set correctly + when mixing solutions. + Version 3.1.1: December 6, 2013 - -------- - svn 8203 - -------- - - Updated more molar volumes in phreeqc.dat, Amm.dat, and - pitzer.dat. Mn+2, Al+3, PO4-3, F-, Li+, Br-, Zn+2, Cd+2, - Cu+2, NH4+, HPO4-2, H2PO4-, and H3PO4, and other related - ion pairs or complexes. Also estimated more ion size parameters - for pairs and complexes. Molar volume approach is published - in Appelo, Parkhurst, and Post, 2013, Geochimica et Cosmochimica - Acta, v. 125, p. 49-67. + -------- + svn 8203 + -------- + + Updated more molar volumes in phreeqc.dat, Amm.dat, and + pitzer.dat. Mn+2, Al+3, PO4-3, F-, Li+, Br-, Zn+2, Cd+2, + Cu+2, NH4+, HPO4-2, H2PO4-, and H3PO4, and other related + ion pairs or complexes. Also estimated more ion size parameters + for pairs and complexes. Molar volume approach is published + in Appelo, Parkhurst, and Post, 2013, Geochimica et Cosmochimica + Acta, v. 125, p. 49-67. - -------- - svn 7997 - -------- - - Modified chart handling for PhreeqcI to allow charts from + -------- + svn 7997 + -------- + + Modified chart handling for PhreeqcI to allow charts from multiple runs to remain open for comparison. Charts will remain visible until closed. - -------- - svn 7992 - -------- - - Identifier -high_precision was added to the PRINT data + -------- + svn 7992 + -------- + + Identifier -high_precision was added to the PRINT data block to allow higher precision for the PRINT Basic command, which is generally used in USER_PRINT definitions. - -------- - svn 7987 - -------- - - Now can have multiple SELECTED_OUTPUT n and USER_PUNCH n. + -------- + svn 7987 + -------- + + Now can have multiple SELECTED_OUTPUT n and USER_PUNCH n. SELECTED_OUTPUT 1 has the same functionality as previous versions of SELECTED_OUTPUT, with a set of default print definitions. SELECTED_OUTPUT n, where n is not equal to 1, has no fields initially defined; it is equivalent to an automatic -reset false. - - A file may be defined for each SELECTED_OUTPUT n that will - recieve the output from the data block. Using i to + + A file may be defined for each SELECTED_OUTPUT n that will + receive the output from the data block. Using i to represent a specific integer, USER_PUNCH i will write to the file defined for SELECTED_OUTPUT i. If USER_PUNCH i is defined, but SELECTED_OUTPUT i is not, then no data will be written from USER_PUNCH i. - - Printing to the selected-output files is controlled - by three identifiers. PRINT; -selected_output true/false - will enable/disable printing of all selected-output - files. For an individual SELECTED_OUTPUT i definition, - -active true/false will enable/disable both - SELECTED_OUTPUT i and USER_PUNCH i. Again for - SELECTED_OUTPUT i, -user_punch true/false will enable/ - disable the USER_PUNCH i data (rarely used). - - If SELECTED_OUTPUT i has been defined, a new data block - of SELECTED_OUTPUT i will retain the previous definition - if only -active and (or) -user_punch are defined. Defining - any other identifier will cause the old definiton - to be removed and its file closed; the data for - SELECTED_OUTPUT i will be defined entirely by the new - data block. + + Printing to the selected-output files is controlled + by three identifiers. PRINT; -selected_output true/false + will enable/disable printing of all selected-output + files. For an individual SELECTED_OUTPUT i definition, + -active true/false will enable/disable both + SELECTED_OUTPUT i and USER_PUNCH i. Again for + SELECTED_OUTPUT i, -user_punch true/false will enable/ + disable the USER_PUNCH i data (rarely used). + + If SELECTED_OUTPUT i has been defined, a new data block + of SELECTED_OUTPUT i will retain the previous definition + if only -active and (or) -user_punch are defined. Defining + any other identifier will cause the old definition + to be removed and its file closed; the data for + SELECTED_OUTPUT i will be defined entirely by the new + data block. - -------- - svn 7962 - -------- - - Database modifications: - - pitzer.dat: Parameters have been reordered to alphabetical order. + -------- + svn 7962 + -------- + + Database modifications: + + pitzer.dat: Parameters have been reordered to alphabetical order. - phreeqc.dat and Amm.dat: Vm refit for aqueous species Na+, CO3-2, SO4-2, NO3-, - HCO3-, NaCO3-, NaHCO3, NaSO4, KSO4. Analytical expression adjusted for gypsum, - anhydrite, and sylvite (delta H). - - -------- - svn 7916 - -------- - - Addition of a temperature-dependent pressure correction for the Debye-Hueckel term + phreeqc.dat and Amm.dat: Vm refit for aqueous species Na+, CO3-2, SO4-2, NO3-, + HCO3-, NaCO3-, NaHCO3, NaSO4, KSO4. Analytical expression adjusted for gypsum, + anhydrite, and sylvite (delta H). + + -------- + svn 7916 + -------- + + Addition of a temperature-dependent pressure correction for the Debye-Hueckel term for the Pitzer formulation. An empirical, temperature-dependent pressure correction has been introduced in the Debye-Hueckel part of Pitzer's equation for gamma (activity coefficient), which lets the factor B vary from 1.2 to 1. Pitzer defined this number to be 1.2 for all pressures and temperatures. - - For monovalent species the correction is: + + For monovalent species the correction is: pap = (7e-5 + 1.93e-9 * (TK - 250)^ 2.0) * patm_x For divalent species the correction is: pap = (9.65e-10 * (TK - 263)^ 2.773) * (patm_x^0.623) @@ -3007,33 +3084,33 @@ Version 3.1.1: December 6, 2013 F = = -A0 * (DI / (1.0 + B * DI) + 2.0 * log(1.0 + B * DI) / B) where DI is the square root of the ionic strength. - -------- - svn 7972 - -------- - - A revised version of the manual is now distributed as a + -------- + svn 7972 + -------- + + A revised version of the manual is now distributed as a compiled HTML file (phreeqc3.chm). It has corrections and new features highlighted in forest green. - - -------- - svn 7920 - -------- - - GAS_PHASE processing was incorrect for fixe-volume gas with - multiple components. The wrong number of moles of gas - some gas components was calculated. + + -------- + svn 7920 + -------- + + GAS_PHASE processing was incorrect for fixe-volume gas with + multiple components. The wrong number of moles of gas + some gas components was calculated. - -------- - svn 7896 - -------- - - The manual wording was wrong or confusing in some places + -------- + svn 7896 + -------- + + The manual wording was wrong or confusing in some places regarding the difference between fugacity (F) and (partial) pressure (P) of a gas. For ideal gases, P = F. However for Peng-Robinson gases F = P * phi / 1 atm (unitless). - - In EQUILIBRIUM_PHASES, the target saturation index for a + + In EQUILIBRIUM_PHASES, the target saturation index for a gas is log10(P). In SELECTED_OUTPUT -saturation_index, for gases, the value printed will be the fugacity. For Basic functions SI and SR, the values are based on the fugacity. @@ -3044,128 +3121,128 @@ Version 3.1.1: December 6, 2013 the SI for a gas is its fugacity. However, for Peng-Robinson gases, P and phi are appended to the output line. - - -------- - svn 7884 - -------- - IPHREEQC: added a Basic function, CALLBACK, which - allows data be passed to and from the calling - program. The new IPhreeqc method is - - for C, - iresult = SetBasicCallback(ID, function name, cookie) - - and for Fortran, - iresult = SetBasicFortranCallback(ID, function name) - - The two methods are necessary because arguments - are handled differenctly between C and Fortran. - The void pointer cookie in the C callback can be - used to allow the user-defined callback function - to find necessary data. - - The user-defined function for C must be of the form - double my_callback(double, double, const char *, void *) - - For Fortran the function must be of the form - double precision my_callback(double precision, - double precision, character(*)) - - As an example, to get the current time for - a calculation, the callback could be used as follows: - - Basic: - 10 date = CALLBACK(dummy, dummy, "Year") - - Fortran after registering my_callback by using - SetBasicFortranCallback - - double precision function my_callback(x1, x2, string) - USE date_module, only: year - double precision x1, x2, my_callback - character(*) string - if (string .eq. "Year") then - return dble(year) - endif - end - - A usage of the callback feature has been added to the + + -------- + svn 7884 + -------- + IPHREEQC: added a Basic function, CALLBACK, which + allows data be passed to and from the calling + program. The new IPhreeqc method is + + for C, + iresult = SetBasicCallback(ID, function name, cookie) + + and for Fortran, + iresult = SetBasicFortranCallback(ID, function name) + + The two methods are necessary because arguments + are handled differenctly between C and Fortran. + The void pointer cookie in the C callback can be + used to allow the user-defined callback function + to find necessary data. + + The user-defined function for C must be of the form + double my_callback(double, double, const char *, void *) + + For Fortran the function must be of the form + double precision my_callback(double precision, + double precision, character(*)) + + As an example, to get the current time for + a calculation, the callback could be used as follows: + + Basic: + 10 date = CALLBACK(dummy, dummy, "Year") + + Fortran after registering my_callback by using + SetBasicFortranCallback + + double precision function my_callback(x1, x2, string) + USE date_module, only: year + double precision x1, x2, my_callback + character(*) string + if (string .eq. "Year") then + return dble(year) + endif + end + + A usage of the callback feature has been added to the IPhreeqc example advect for Fortran, C, and C++. Additional documentation is in the .chm documentation files for IPhreeqc. - -------- - svn 7867 - -------- - - SOLUTION_MODIFY and SOLUTION_RAW were missing the - -pressure identifier. It has now been added. + -------- + svn 7867 + -------- + + SOLUTION_MODIFY and SOLUTION_RAW were missing the + -pressure identifier. It has now been added. - -------- - svn 7857 - -------- - - Trapped error when solid-solution components were - not defined correctly. + -------- + svn 7857 + -------- + + Trapped error when solid-solution components were + not defined correctly. - -------- - svn 7855 - -------- - - Error in pressure dependence when Pitzer or SIT - aqueous model was used. The pressure dependence - was not calculated if the pressure was changed, - but the temperature was not. - - -------- - svn 7829 - -------- - - Added Basic fuction EQUIV_FRAC that returns the - equivalent fraction of a surface or exchange - species. The three arguments are - (1) Species name (input), - (2) Equivalents of exchange or surface sites - per mole of the species (output), - (3) The name of the surface or exchange site - (output). - For example, - - 10 f = EQUIV_FRAC("AlX3", eq, x$) - - f = equivlalent fraction of AlX3 relative to - total equivalents of X sites. - eq = 3.0 - x$ = "X" - - If the species name is not found to be a surface - or exchange species, the return value is 0, - the second argument is set to 0, and the third - argument is set to an empty string. - - Also added synonyms for Basic functions - PHASE_FORMULA and SPECIES_FORMULA with trailing - $ signs--PHASE_FORMULA$ and SPECIES_FORMULA$. - To be consistent with Basic, the functions should - have $ signs because they return strings. - - - -------- - svn 7828 - -------- - - Added Basic fuction SPECIES_FORMULA that returns the - stoichiometry of an aqueous, exchange, or surface - species. The function returns a string: "aq" for - aqueous, "ex" for exchange, "surf" for surface, - and "none" if there is no species of that name. - The four arguments are - (1) the name of the species (input), - (2) the number of elements, including charge (output), - (3) an string array of element names (output), - (4) a number array of coefficients corresponding to the elements (output). - The following example: - + -------- + svn 7855 + -------- + + Error in pressure dependence when Pitzer or SIT + aqueous model was used. The pressure dependence + was not calculated if the pressure was changed, + but the temperature was not. + + -------- + svn 7829 + -------- + + Added Basic function EQUIV_FRAC that returns the + equivalent fraction of a surface or exchange + species. The three arguments are + (1) Species name (input), + (2) Equivalents of exchange or surface sites + per mole of the species (output), + (3) The name of the surface or exchange site + (output). + For example, + + 10 f = EQUIV_FRAC("AlX3", eq, x$) + + f = equivalent fraction of AlX3 relative to + total equivalents of X sites. + eq = 3.0 + x$ = "X" + + If the species name is not found to be a surface + or exchange species, the return value is 0, + the second argument is set to 0, and the third + argument is set to an empty string. + + Also added synonyms for Basic functions + PHASE_FORMULA and SPECIES_FORMULA with trailing + $ signs--PHASE_FORMULA$ and SPECIES_FORMULA$. + To be consistent with Basic, the functions should + have $ signs because they return strings. + + + -------- + svn 7828 + -------- + + Added Basic function SPECIES_FORMULA that returns the + stoichiometry of an aqueous, exchange, or surface + species. The function returns a string: "aq" for + aqueous, "ex" for exchange, "surf" for surface, + and "none" if there is no species of that name. + The four arguments are + (1) the name of the species (input), + (2) the number of elements, including charge (output), + (3) an string array of element names (output), + (4) a number array of coefficients corresponding to the elements (output). + The following example: + 10 name$ = "AlX3" 20 ty$ = SPECIES_FORMULA(name$, count_s, elt$, coef) 20 print pad(name$, 15), ty$ @@ -3176,20 +3253,20 @@ Version 3.1.1: December 6, 2013 Produces the following output: AlX3 ex - Al 1 - X 3 - charge 0 + Al 1 + X 3 + charge 0 - -------- - svn 7781 - -------- - - Basic function SYS("phases",...) returned 0.0, rather + -------- + svn 7781 + -------- + + Basic function SYS("phases",...) returned 0.0, rather than the maximum saturation index if the maximum saturation index was less than zero. Now returns the maximum saturation index even if it is less than zero. - - Added new Basic function STR_E$(x, w, d) that produces + + Added new Basic function STR_E$(x, w, d) that produces a string with exponential format from a number with a given width (w) and number of decimal places (d). w is the minimum width of the string. The string is padded @@ -3201,11 +3278,11 @@ AlX3 ex 1.23457e+005 - -------- - svn 7766 - -------- - - Added new Basic function STR_F$(x, w, d) that produces + -------- + svn 7766 + -------- + + Added new Basic function STR_F$(x, w, d) that produces a string from a number with a given width (w) and number of decimal places (d). w is the minimum width of the string. The string is padded with spaces to the @@ -3217,33 +3294,33 @@ AlX3 ex 123456.78900 - -------- - svn 7763 - -------- - - Fixed bug with isotopes. Moles and molalities were + -------- + svn 7763 + -------- + + Fixed bug with isotopes. Moles and molalities were incorrect if the mass of water in the SOLUTION was not 1.0. Version 3.0.6: June 4, 2013 - -------- - svn 7757 - -------- - - Fixed bug introduced in version 3.0.5 if two DELETE + -------- + svn 7757 + -------- + + Fixed bug introduced in version 3.0.5 if two DELETE keywords were used in a run. Fixed a bug with fixed- pressure gas, where the volume was 1.0 even when no moles of gas were present in the gas phase. Minor optimizations for initialization of Peng-Robinson gas data. - + Version 3.0.5: May 31, 2013 - -------- - svn 7748 - -------- - - Optimizations for equilibrium phases, using pointers + -------- + svn 7748 + -------- + + Optimizations for equilibrium phases, using pointers instead of lookup function. Other optimizations for SURFACE calculations to limit uses of std::map find, eliminate strcmps, and skip inverse setup when not @@ -3252,42 +3329,42 @@ Version 3.0.5: May 31, 2013 Removed lower limit on ionic strength. Version 3.0.4: May 14, 2013 - -------- - svn 7703 - -------- - Fixed bug in PhreeqcI that caused no warnings to be - included in the output file. + -------- + svn 7703 + -------- + Fixed bug in PhreeqcI that caused no warnings to be + included in the output file. - -------- - svn 7677 - -------- - Gas-phase volume was not correct in SELECTED_OUTPUT - -gas printout for Peng-Robinson calculations. + -------- + svn 7677 + -------- + Gas-phase volume was not correct in SELECTED_OUTPUT + -gas printout for Peng-Robinson calculations. - -------- - svn 7677 - -------- - Added KIN_TIME Basic function, which gives the - time interval in seconds of the last kinetic - integration. KIN_DELTA("xxx")/KIN_TIME will give - the average rate over the time interval for - reaction xxx. - - For example, - - KINETICS - Calcite - -m 1 - -step 864 8640 - - KIN_TIME will return 864 after the first - step and 8640 after the second. The result of - KIN_TIME will be the same whether INCREMENTAL_ - REACTIONS is true or false (although TOTAL_ - TIME will differ). - + -------- + svn 7677 + -------- + Added KIN_TIME Basic function, which gives the + time interval in seconds of the last kinetic + integration. KIN_DELTA("xxx")/KIN_TIME will give + the average rate over the time interval for + reaction xxx. + + For example, + + KINETICS + Calcite + -m 1 + -step 864 8640 + + KIN_TIME will return 864 after the first + step and 8640 after the second. The result of + KIN_TIME will be the same whether INCREMENTAL_ + REACTIONS is true or false (although TOTAL_ + TIME will differ). + - + Version 3.0.3: April 30, 2013 Fixed errors in GAS_PHASE, -fixed_pressure used the @@ -3359,20 +3436,20 @@ Version 3.0.0: February 1, 2013 ------------------------------------------------------------ Version 2.18.2: April 9, 2011 ------------------------------------------------------------ - -------- - svn 5471 - -------- - Added PHASE_FORMULA and LIST_S_S Basic functions. - - PHASE_FORMULA returns a string value with the - chemical formula for the phase as defined in - PHASES data. If 4 arguments are provide, a list - of the elements and stoichiometric coefficients for - elements are returned. - - USER_PRINT - 10 min$ = "Calcite" - 20 form$ = PHASE_FORMULA(min$) + -------- + svn 5471 + -------- + Added PHASE_FORMULA and LIST_S_S Basic functions. + + PHASE_FORMULA returns a string value with the + chemical formula for the phase as defined in + PHASES data. If 4 arguments are provide, a list + of the elements and stoichiometric coefficients for + elements are returned. + + USER_PRINT + 10 min$ = "Calcite" + 20 form$ = PHASE_FORMULA(min$) 30 print min$, form$ 40 form$ = PHASE_FORMULA(min$, count, elts$, coefs) 50 for i = 1 to count @@ -3386,88 +3463,88 @@ Calcite CaCO3 Ca 1 O 3 - LIST_S_S returns the sum of moles of all components - in a specified solid solution. Lists of the components - and the number of moles of each component are also - returned. + LIST_S_S returns the sum of moles of all components + in a specified solid solution. Lists of the components + and the number of moles of each component are also + returned. SOLID_SOLUTIONS 1 Calcite_s_s - -comp Calcite 0.01 - -comp Smithsonite 0.001 - -comp Strontianite 0.02 + -comp Calcite 0.01 + -comp Smithsonite 0.001 + -comp Strontianite 0.02 USER_PRINT - 10 name$ = "Calcite_s_s" + 10 name$ = "Calcite_s_s" 20 total = LIST_S_S(name$, count, comp$, moles) 30 print PAD(name$, 20), total 40 for i = 1 to count 50 print " ", PAD(comp$[i], 20), moles[i], moles[i]/total 60 next i - This example produces the following output: - + This example produces the following output: + Calcite_s_s 3.0876e-002 - Calcite 9.9316e-003 3.2166e-001 - Smithsonite 9.6666e-004 3.1308e-002 - Strontianite 1.9978e-002 6.4704e-001 - - -------- - svn 5455 - -------- - REACTION_MODIFY keyword was added to the modules. Previously, - REACTION_MODIFY was not recognized as a keyword. - - -------- - svn 5453 - -------- - Fixed bug with in READ_SOLUTION_RAW. A read error occurred - when -isotopes was encountered. - - -------- - svn 5448 - -------- - Reading of default user number, but specified description - was in error under some conditions. + Calcite 9.9316e-003 3.2166e-001 + Smithsonite 9.6666e-004 3.1308e-002 + Strontianite 1.9978e-002 6.4704e-001 + + -------- + svn 5455 + -------- + REACTION_MODIFY keyword was added to the modules. Previously, + REACTION_MODIFY was not recognized as a keyword. + + -------- + svn 5453 + -------- + Fixed bug with in READ_SOLUTION_RAW. A read error occurred + when -isotopes was encountered. + + -------- + svn 5448 + -------- + Reading of default user number, but specified description + was in error under some conditions. - -------- - svn 5431 - -------- - RUN_CELLS was rewritten to perform multiple calculations - if multiple steps are defined in REACTION, REACTION_TEMPERATURE, - or KINETICS. It now operates in the same way that a - series of USE and SAVES would operate. Previously, only - one step of a series of reaction steps was taken. If a - time step is provided in RUN_CELLS for kinetic reactions and - nmax is the maximum number of steps defined for REACTION, - REACTION_TEMPERATURE, and KINETICS, the time step is divided - into nmax equal increments. It is equivalent to the following - definition in kinetics: -step time_step in nmax steps. - - -------- - svn 5324 - -------- - Modified solution method for solid solutions so that - mole transfers were limited to the total amount - available in the system. - + -------- + svn 5431 + -------- + RUN_CELLS was rewritten to perform multiple calculations + if multiple steps are defined in REACTION, REACTION_TEMPERATURE, + or KINETICS. It now operates in the same way that a + series of USE and SAVES would operate. Previously, only + one step of a series of reaction steps was taken. If a + time step is provided in RUN_CELLS for kinetic reactions and + nmax is the maximum number of steps defined for REACTION, + REACTION_TEMPERATURE, and KINETICS, the time step is divided + into nmax equal increments. It is equivalent to the following + definition in kinetics: -step time_step in nmax steps. + + -------- + svn 5324 + -------- + Modified solution method for solid solutions so that + mole transfers were limited to the total amount + available in the system. + ------------------------------------------------------------ Version 2.18.0: April 9, 2011 ------------------------------------------------------------ - -------- - svn 5281 - -------- - If SOLUTION_MODIFY is used to change a total for an element, - the activities for the master species of the element are - automatically updated by the ratio of the new total to the - old total, unless activities are specifically set for the - element with -activities. All valence states of redox elements - are adjusted. + -------- + svn 5281 + -------- + If SOLUTION_MODIFY is used to change a total for an element, + the activities for the master species of the element are + automatically updated by the ratio of the new total to the + old total, unless activities are specifically set for the + element with -activities. All valence states of redox elements + are adjusted. - -------- - svn 5270 - -------- + -------- + svn 5270 + -------- Added logic to update estimates of log activity when modifying totals in SOLUTION_MODIFY. The initial guesses for activities are adjusted proportionally @@ -3477,7 +3554,7 @@ Version 2.18.0: April 9, 2011 This automatic adjustment is suggested rather than explicit definition of the initial guesses through SOLUTION_MODIFY; -activities. However, the -activities - identifier may be used and will supercede the automatic + identifier may be used and will supersede the automatic adjustment. The adjustment of the initial guesses for activities @@ -3485,82 +3562,82 @@ Version 2.18.0: April 9, 2011 a given set of equations and, consequently, should lessen the total CPU time for a simulation. - -------- - svn 4897 - -------- - Added capability to include files within the input - file. Files included in include files are also - included. Files are included verbatim and need not - contain complete keyword datablocks; however, the - combination of included files must result in a - legal PHREEQC input file. Files are included as - simulations are proceeding, so it is possible to - write a file at one point of a run that is included - later in the same run. Included files can contain - INCLUDE$ directives. - - SOLUTION - INCLUDE$ file_name - END - - where "file_name" contains: - EQUILIBRIUM_PHASES - Calcite 0 10 - - is the same as a single file with - SOLUTION - EQUILIBRIUM_PHASES - Calcite 0 10 - END - - -------- - svn 4856 - -------- - Revised logic of searching pitzer parameters so that - order of ions in a parameter definition does not - matter. - - -------- - svn 4823 - -------- - Added -cells to DUMP and DELETE; cell option to COPY. - Example: - - COPY cell 1 4 - COPY cell 1 5-10 - DUMP - -cell 1 2-3 10 - DELETE - -cell 1-3 4 8-10 - - COPY cell n range - - The cell option of the COPY keyword causes all reactants - defined with identifying number n to be copied to a single - range of numbers. The range of numbers can be a single - number or a range of numbers given by an integer, a - hyphen, and an integer, with no intervening spaces. - - DUMP - -cell list - - The -cell option writes _RAW formatted output to a - specified file(see below for more details) for each - reactant that is defined in the list. - - DUMP - -cell list - The -cell deletes from memory all reactants that are - defined with identifying numbers in the list. - - The list of numbers for DUMP and DELETE are - more flexible than for COPY. A list of ranges can be - given for DUMP and DELETE, where each element of - the list can be a single number or a range of numbers - defined by an integer, a hyphen, and an ingeger, with - no intervening spaces. - - -------- + -------- + svn 4897 + -------- + Added capability to include files within the input + file. Files included in include files are also + included. Files are included verbatim and need not + contain complete keyword datablocks; however, the + combination of included files must result in a + legal PHREEQC input file. Files are included as + simulations are proceeding, so it is possible to + write a file at one point of a run that is included + later in the same run. Included files can contain + INCLUDE$ directives. + + SOLUTION + INCLUDE$ file_name + END + + where "file_name" contains: + EQUILIBRIUM_PHASES + Calcite 0 10 + + is the same as a single file with + SOLUTION + EQUILIBRIUM_PHASES + Calcite 0 10 + END + + -------- + svn 4856 + -------- + Revised logic of searching pitzer parameters so that + order of ions in a parameter definition does not + matter. + + -------- + svn 4823 + -------- + Added -cells to DUMP and DELETE; cell option to COPY. + Example: + + COPY cell 1 4 + COPY cell 1 5-10 + DUMP + -cell 1 2-3 10 + DELETE + -cell 1-3 4 8-10 + + COPY cell n range + + The cell option of the COPY keyword causes all reactants + defined with identifying number n to be copied to a single + range of numbers. The range of numbers can be a single + number or a range of numbers given by an integer, a + hyphen, and an integer, with no intervening spaces. + + DUMP + -cell list + + The -cell option writes _RAW formatted output to a + specified file(see below for more details) for each + reactant that is defined in the list. + + DUMP + -cell list + The -cell deletes from memory all reactants that are + defined with identifying numbers in the list. + + The list of numbers for DUMP and DELETE are + more flexible than for COPY. A list of ranges can be + given for DUMP and DELETE, where each element of + the list can be a single number or a range of numbers + defined by an integer, a hyphen, and an ingeger, with + no intervening spaces. + + -------- svn 4816 -------- Added compile capability to use #include file_name @@ -3637,7 +3714,7 @@ Version 2.18.0: April 9, 2011 -count_temps 3 -equal_increments 1 -temps - 25 45 + 25 45 -------- @@ -3717,7 +3794,7 @@ Version 2.18.0: April 9, 2011 The example below is indented to indicate which information is necessary to change a data item. - Working back through the indention levels for + Working back through the indentation levels for and item, each heading of a lower order is necessary to define the data item. In the example below, to change the number of moles of barite from @@ -3749,9 +3826,9 @@ SOLUTION_MODIFY 1 -total_o 55.506216800086 (*) -cb -3.6579285790756e-010 (*) -totals - Cl 0.0010000000000003 (*) - H(0) 1.4155655514601e-025 (*) - Na 0.0010000000000003 (*) + Cl 0.0010000000000003 (*) + H(0) 1.4155655514601e-025 (*) + Na 0.0010000000000003 (*) -Isotopes -pH 7 -pe 4 @@ -3760,40 +3837,40 @@ SOLUTION_MODIFY 1 -mass_water 1 -total_alkalinity 3.6579283856577e-010 -activities - Cl -3.0155266404974 - E -4 - H(0) -25.15 - Na -3.0153891985103 - O(0) -42.080029535586 + Cl -3.0155266404974 + E -4 + H(0) -25.15 + Na -3.0153891985103 + O(0) -42.080029535586 -gammas EQUILIBRIUM_PHASES_MODIFY 1 -eltList - Ba 1 - O 4 - S 1 + Ba 1 + O 4 + S 1 -component * - -name Barite - -si 0 * - -moles 10 * - -delta 0 - -initial_moles 0 - -force_equality 0 - -dissolve_only 0 - -precipitate_only 0 + -name Barite + -si 0 * + -moles 10 * + -delta 0 + -initial_moles 0 + -force_equality 0 + -dissolve_only 0 + -precipitate_only 0 EXCHANGE_MODIFY 1 -pitzer_exchange_gammas 1 -component - -formula X - -totals - Na 1.0000000058717 (*) - X 1.0000000058717 (*) - -charge_balance 0 - -moles 0 - -la 3.0000000302372 - -phase_proportion 0 - -formula_z 0 - -formula_totals - X 1 + -formula X + -totals + Na 1.0000000058717 (*) + X 1.0000000058717 (*) + -charge_balance 0 + -moles 0 + -la 3.0000000302372 + -phase_proportion 0 + -formula_z 0 + -formula_totals + X 1 SURFACE_MODIFY 1 . -type 2 -dl_type 0 @@ -3805,50 +3882,50 @@ SURFACE_MODIFY 1 . -DDL_limit 0.8 -transport 0 -component - -formula Hfo_s - -formula_z 0 - -moles 0 - -la -0.11486188676541 - -charge_balance 3.7853465372651e-005 - -phase_proportion 0 - -Dw 0 - -formula_totals - Hfo_s 0.01 - -totals - H 0.01003785346547 (*) - Hfo_s 0.010000000000097 (*) - O 0.010000000000097 (*) + -formula Hfo_s + -formula_z 0 + -moles 0 + -la -0.11486188676541 + -charge_balance 3.7853465372651e-005 + -phase_proportion 0 + -Dw 0 + -formula_totals + Hfo_s 0.01 + -totals + H 0.01003785346547 (*) + Hfo_s 0.010000000000097 (*) + O 0.010000000000097 (*) -charge_component - -name Hfo - -specific_area 600 - -grams 1 - -charge_balance 3.7853465372651e-005 (*) - -mass_water 0 - -la_psi 0.55146269389617 - -la_psi1 0 - -la_psi2 0 - -capacitance0 1 - -capacitance1 5 - -diffuse_layer_totals + -name Hfo + -specific_area 600 + -grams 1 + -charge_balance 3.7853465372651e-005 (*) + -mass_water 0 + -la_psi 0.55146269389617 + -la_psi1 0 + -la_psi2 0 + -capacitance0 1 + -capacitance1 5 + -diffuse_layer_totals SOLID_SOLUTIONS_MODIFY 1 -solid_solution - -name Calcite - -a0 0 - -a1 0 - -ag0 0 - -ag1 0 - -miscibility 0 - -xb1 0.0 - -xb2 0.0 - -component - calcite 0.1 * - siderite 0.001 * + -name Calcite + -a0 0 + -a1 0 + -ag0 0 + -ag1 0 + -miscibility 0 + -xb1 0.0 + -xb2 0.0 + -component + calcite 0.1 * + siderite 0.001 * GAS_PHASE_MODIFY 1 -type 0 -total_p 1 -volume 1 -component - CO2(g) 1.4305508698401e-005 * + CO2(g) 1.4305508698401e-005 * KINETICS_MODIFY 1 -step_divide 1 -rk 1 @@ -3857,19 +3934,19 @@ KINETICS_MODIFY 1 -cvode_steps 100 -cvode_order 5 -component - -rate_name Calcite - -tol 1e-008 - -m 0.9999999999991 * - -m0 1 - -moles 8.9805940461929e-013 - -namecoef - CaCO3 1 - -d_params - 1 1 1 1 * + -rate_name Calcite + -tol 1e-008 + -m 0.9999999999991 * + -m0 1 + -moles 8.9805940461929e-013 + -namecoef + CaCO3 1 + -d_params + 1 1 1 1 * -totals - C 8.9801193858101e-013 - Ca 8.9801193858101e-013 - O 2.694035815743e-012 + C 8.9801193858101e-013 + Ca 8.9801193858101e-013 + O 2.694035815743e-012 -steps -------- @@ -4105,10 +4182,10 @@ KINETICS_MODIFY 1 ------------------------------------------------------------ Version 2.18.3: April 10, 2011 ------------------------------------------------------------ - -------- - svn 5570 - -------- - If -high_precision is set to true in SELECTED_OUTPUT, + -------- + svn 5570 + -------- + If -high_precision is set to true in SELECTED_OUTPUT, convergence tolerance is set to 1e-12. If -high_precision is set to false, convergence tolerance is not changed. KNOBS; -convergence_tolerance sets the @@ -4116,78 +4193,78 @@ Version 2.18.3: April 10, 2011 definition (-high_precision true or -convergence_tolerance) takes precedence for a calculation. - + ------------------------------------------------------------ Version 2.18.0: April 9, 2011 ------------------------------------------------------------ - -------- - svn 5212 - -------- - Added gfm (gram formula mass) as a synonym to gfw in - reading concentration data for SOLUTION. - - S(6) 1 gfm 96 - - is equivalent to - - S(6) 1 gfw 96. + -------- + svn 5212 + -------- + Added gfm (gram formula mass) as a synonym to gfw in + reading concentration data for SOLUTION. + + S(6) 1 gfm 96 + + is equivalent to + + S(6) 1 gfw 96. - -------- - svn 5170 - -------- - Added ceil and floor Basic functions. Ceil(x) is the - smallest integer greater than or equal to x. Floor(x) - is the largest integer less than or equal to x. Note - that all numbers in Basic are of type double in C. - - USER_PRINT - 10 print ceil(2.8), floor(2.8), ceil(-2.8), floor(-2.8) - - This USER_PRINT Basic program has the following output: - - 3 2 -2 -3 + -------- + svn 5170 + -------- + Added ceil and floor Basic functions. Ceil(x) is the + smallest integer greater than or equal to x. Floor(x) + is the largest integer less than or equal to x. Note + that all numbers in Basic are of type double in C. + + USER_PRINT + 10 print ceil(2.8), floor(2.8), ceil(-2.8), floor(-2.8) + + This USER_PRINT Basic program has the following output: + + 3 2 -2 -3 - -------- - svn 4988 - -------- - Added EOL$ Basic function. EOL$ is the end of line - character for whatever operating system you are - running. - - USER_PRINT - 10 PRINT "line 1"+EOL$+"line 2"+EOL$ - - The result of this USER_PRINT is - - line 1 + -------- + svn 4988 + -------- + Added EOL$ Basic function. EOL$ is the end of line + character for whatever operating system you are + running. + + USER_PRINT + 10 PRINT "line 1"+EOL$+"line 2"+EOL$ + + The result of this USER_PRINT is + + line 1 line 2 - - -------- - svn 4942 - -------- - Added additional parameter in PRINT for status. Writing - the status line to the screen can slow calculations - substantially under some conditions. - - PRINT - -status (t|f|n) - - t--Print status line. - f--Do not print status line. - n--Print status line every n milliseconds. - - -status 1000 would print the status line every - second. - - -------- - svn 4830 - -------- - Changed default for exchange species activty - coefficients to be equal to the Pitzer - aqueous activity coefficients when using Pitzer - aqueous model. Default is - -pitzer_exchange_gammas true. + + -------- + svn 4942 + -------- + Added additional parameter in PRINT for status. Writing + the status line to the screen can slow calculations + substantially under some conditions. + + PRINT + -status (t|f|n) + + t--Print status line. + f--Do not print status line. + n--Print status line every n milliseconds. + + -status 1000 would print the status line every + second. + + -------- + svn 4830 + -------- + Changed default for exchange species activity + coefficients to be equal to the Pitzer + aqueous activity coefficients when using Pitzer + aqueous model. Default is + -pitzer_exchange_gammas true. ------------------------------------------------------------ @@ -4198,23 +4275,23 @@ Version 2.17.5: September 7, 2010 Version 2.17.4: September 2, 2010 ------------------------------------------------------------ - -------- - svn 4771 - -------- - Added synonyms to TOTMOLE: TOTMOL, TOTMOLES - + -------- + svn 4771 + -------- + Added synonyms to TOTMOLE: TOTMOL, TOTMOLES + ------------------------------------------------------------ Version 2.17.3: August 12, 2010 ------------------------------------------------------------ - -------- - svn 4191 - -------- - Added new Basic functions: - - 10 total_Ca_in_moles = TOTMOLE("Ca") - - TOTMOLE provides the total number of moles of an element + -------- + svn 4191 + -------- + Added new Basic functions: + + 10 total_Ca_in_moles = TOTMOLE("Ca") + + TOTMOLE provides the total number of moles of an element or element valence state in solution. Special values are "water", which gives number of moles of water, and "charge", which gives total equivalents of charge @@ -4222,1140 +4299,1140 @@ Version 2.17.3: August 12, 2010 CHARGE_BALANCE). In contrast, the Basic function TOT returns moles per kilogram of water, or equivalents per kilogram of water for TOT("charge"). - - 10 O18_permil = ISO("[18O]") - - - ISO gives an isotopic composition in the input units for + + 10 O18_permil = ISO("[18O]") + + + ISO gives an isotopic composition in the input units for an isotope--permil, pmc, or TU in current version of iso.dat. The string argument can be an isotope name, or any item defined in the ISOTOPE_RATIOS data block, For example, ISO("R(13C)_Calcite") will return the carbon-13 composition of the calcite solid solution in permil because of the definitions in iso.dat. - - 10 D_units$ = ISO_UNITS("D") - - ISO_UNITS gives the input units for the isotope, D_units$ = + + 10 D_units$ = ISO_UNITS("D") + + ISO_UNITS gives the input units for the isotope, D_units$ = "permil" in the example. The string argument can be an isotope name or an item defined in the ISOTOPE_RATIOS data block as explained for the Basic function ISO. - + ------------------------------------------------------------ Version 2.17.0: February 25, 2010 ------------------------------------------------------------ - -------- - svn 4006 - -------- + -------- + svn 4006 + -------- - Changed the calculation of Specific Conductance (SC, uS/cm) - to be for the actual temperature of the SOLUTION (in output - and in BASIC function SC). - Previous versions calculated SC for 25 °C, whereas the - complexation model is done at the actual temperature. - To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE, - for example: - - SOLUTION 1; K 1; Cl 1; -temp 99 - REACTION_TEMPERATURE; 25 - END - - The following example prints to the selected output - file the equivalent conductance in (mmho/cm / eq/L) at - 20 degrees C for a 1:1 chloride salt solution: + Changed the calculation of Specific Conductance (SC, uS/cm) + to be for the actual temperature of the SOLUTION (in output + and in BASIC function SC). + Previous versions calculated SC for 25 °C, whereas the + complexation model is done at the actual temperature. + To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE, + for example: + + SOLUTION 1; K 1; Cl 1; -temp 99 + REACTION_TEMPERATURE; 25 + END + + The following example prints to the selected output + file the equivalent conductance in (mmho/cm / eq/L) at + 20 degrees C for a 1:1 chloride salt solution: - USER_PUNCH - -head conc eq_EC_20 - -start - 10 punch tot("Cl"), SC / tot("Cl") * 1e-3 - -end + USER_PUNCH + -head conc eq_EC_20 + -start + 10 punch tot("Cl"), SC / tot("Cl") * 1e-3 + -end - where 1e-3 converts from microSiemens/cm to mmho/cm. - (The example given with svn 2448 multiplies SC's incorrectly - with the ratio of the temperatures.) - -------- - svn 3986 - -------- - Added an option for time-substepping in multicomponent - diffusion (-multi_D true), keyword TRANSPORT: - - -time_step 3600 3.0 # 3 time-substeps of 1200 seconds - - This option is useful to avoid a warning about negative - concentrations that may occur in MCD simulations. - - -------- - svn 3902 - -------- - Added four basic functions for use only with PHAST. The - functions are related to the volume, porosity, and - water saturation of a PHAST finite-difference cell: - - CELL_VOLUME--The total volume of the cell in liters. - CELL_PORE_VOLUME--The void volume of the cell in liters. - CELL_SATURATION--The fraction of the void volume filled - with water, unitless. - CELL_POROSITY--The porosity of the cell, equal to - CELL_PORE_VOLUME / CELL_VOLUME, unitless. - - - For example, in a USER_PUNCH program for a PHAST run, - the number of moles of dissolved chloride in a cell is - TOT("Cl")*CELL_PORE_VOLUME for confined flow simulations. - More generally, the number of moles of dissolved chloride - is TOT("Cl")*CELL_SATURATION*CELL_PORE_VOLUME, for confined - or unconfined flow. - - For solids, the number of moles of calcite in the - saturated part of a cell is - EQUI("Calcite")*CELL_SATURATION*CELL_PORE_VOLUME. For - unconfined flow, the solid reactants are distributed - between the saturated and unsaturated part of a water- - table cell. It is a limitation of PHAST that it is not - possible to determine the amounts of solid reactants - in the unsaturated part of a cell. Note that for - steady-state, unconfined flow, the saturation of cells is - constant and the unsaturated part of a water-table cell - is never part of the active domain. - - -------- - svn 3600 - -------- - A new 1/T^2 term (A5 coefficient) was added for all Pitzer-parameter - temperature expressions. - - P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) + - A4*(TK*TK - TR*TR) + A5*(1/(TK*TK) - 1/(TR*TR)) - - where TK is temperature in Kelvin. The optional A5 parameter - is read following A4. + where 1e-3 converts from microSiemens/cm to mmho/cm. + (The example given with svn 2448 multiplies SC's incorrectly + with the ratio of the temperatures.) + -------- + svn 3986 + -------- + Added an option for time-substepping in multicomponent + diffusion (-multi_D true), keyword TRANSPORT: + + -time_step 3600 3.0 # 3 time-substeps of 1200 seconds + + This option is useful to avoid a warning about negative + concentrations that may occur in MCD simulations. + + -------- + svn 3902 + -------- + Added four basic functions for use only with PHAST. The + functions are related to the volume, porosity, and + water saturation of a PHAST finite-difference cell: + + CELL_VOLUME--The total volume of the cell in liters. + CELL_PORE_VOLUME--The void volume of the cell in liters. + CELL_SATURATION--The fraction of the void volume filled + with water, unitless. + CELL_POROSITY--The porosity of the cell, equal to + CELL_PORE_VOLUME / CELL_VOLUME, unitless. + + + For example, in a USER_PUNCH program for a PHAST run, + the number of moles of dissolved chloride in a cell is + TOT("Cl")*CELL_PORE_VOLUME for confined flow simulations. + More generally, the number of moles of dissolved chloride + is TOT("Cl")*CELL_SATURATION*CELL_PORE_VOLUME, for confined + or unconfined flow. + + For solids, the number of moles of calcite in the + saturated part of a cell is + EQUI("Calcite")*CELL_SATURATION*CELL_PORE_VOLUME. For + unconfined flow, the solid reactants are distributed + between the saturated and unsaturated part of a water- + table cell. It is a limitation of PHAST that it is not + possible to determine the amounts of solid reactants + in the unsaturated part of a cell. Note that for + steady-state, unconfined flow, the saturation of cells is + constant and the unsaturated part of a water-table cell + is never part of the active domain. + + -------- + svn 3600 + -------- + A new 1/T^2 term (A5 coefficient) was added for all Pitzer-parameter + temperature expressions. + + P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) + + A4*(TK*TK - TR*TR) + A5*(1/(TK*TK) - 1/(TR*TR)) + + where TK is temperature in Kelvin. The optional A5 parameter + is read following A4. - -------- - svn 3591 - -------- - Added T^2 term to analytical expressions for log k. A T^2 term - can now be used in the analytical expressions for any log K. - The analytical expression is as follows: - - log10(K) = A1 + A2*TK + A3/TK + A4*log10(TK) + A5/TK^2 + A6*TK^2, - - where TK is in Kelvin. The A6 term is the new addition. The optional - A6 parameter is read following A5. - - -------- - svn 3485 - -------- - Added the active fraction model for calculating exchanger - compositions described by Appelo (1994), Water Resour. Res. 30, - 2793-2805. The active fraction model is useful for calculating - the decrease of selectivity when concentrations increase (more - specific sites being filled first). In the active fraction model, - log(K) of an exchange-half reaction depends on the equivalent - fraction on the exchanger: + -------- + svn 3591 + -------- + Added T^2 term to analytical expressions for log k. A T^2 term + can now be used in the analytical expressions for any log K. + The analytical expression is as follows: + + log10(K) = A1 + A2*TK + A3/TK + A4*log10(TK) + A5/TK^2 + A6*TK^2, + + where TK is in Kelvin. The A6 term is the new addition. The optional + A6 parameter is read following A5. + + -------- + svn 3485 + -------- + Added the active fraction model for calculating exchanger + compositions described by Appelo (1994), Water Resour. Res. 30, + 2793-2805. The active fraction model is useful for calculating + the decrease of selectivity when concentrations increase (more + specific sites being filled first). In the active fraction model, + log(K) of an exchange-half reaction depends on the equivalent + fraction on the exchanger: - log(K) = log_k + a_f * (1 - x_i) + log(K) = log_k + a_f * (1 - x_i) - where log_k is the log of the equilibrium constant when all the - sites are occupied by ion i, - a_f is an empirical coefficient, and - x_i is the equivalent fraction of i. + where log_k is the log of the equilibrium constant when all the + sites are occupied by ion i, + a_f is an empirical coefficient, and + x_i is the equivalent fraction of i. - a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ - Debye-Hueckel parameters. - Example: + a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ + Debye-Hueckel parameters. + Example: - EXCHANGE_SPECIES - Na+ + X- = NaX; log_k -0.5 - -gamma 4.0 0.075 0.50 + EXCHANGE_SPECIES + Na+ + X- = NaX; log_k -0.5 + -gamma 4.0 0.075 0.50 - The association constant for NaX becomes: - log(K) = -0.5 + 0.50 * (1 - x_Na) - - -------- - svn 3453 - -------- - Added Specific ion Interaction Theory (SIT) activity coefficient - model as described in Grenthe, Ingmar, Plyasunov, A.V., and - Spahiu, Kastriot, 1997, Estimations of medium effects on - thermodynamic data, in Modelling in Aquatic Chemistry, - Grenthe, Ingmar, and Puigdomenech, Inasi, eds, OECD - Publications, ISBN 92-64-15569-4, 724 p. + The association constant for NaX becomes: + log(K) = -0.5 + 0.50 * (1 - x_Na) + + -------- + svn 3453 + -------- + Added Specific ion Interaction Theory (SIT) activity coefficient + model as described in Grenthe, Ingmar, Plyasunov, A.V., and + Spahiu, Kastriot, 1997, Estimations of medium effects on + thermodynamic data, in Modelling in Aquatic Chemistry, + Grenthe, Ingmar, and Puigdomenech, Inasi, eds, OECD + Publications, ISBN 92-64-15569-4, 724 p. - Implementation is similar to the PITZER implementation, a - database with the SIT keyword invokes the SIT activity - coefficient model. Currently, No database is provided. + Implementation is similar to the PITZER implementation, a + database with the SIT keyword invokes the SIT activity + coefficient model. Currently, No database is provided. - The SIT keyword has two identifiers, - -epsilon and -epsilon1, where -epsilon gives the pairwise - interaction parameters and -epsilon1 gives the linear ionic - strength dependency of epsilon, if available. Both parameters - allow for temperature dependence with the same expression used - in PITZER. The five-term expression for temperature dependence is - as follows: + The SIT keyword has two identifiers, + -epsilon and -epsilon1, where -epsilon gives the pairwise + interaction parameters and -epsilon1 gives the linear ionic + strength dependency of epsilon, if available. Both parameters + allow for temperature dependence with the same expression used + in PITZER. The five-term expression for temperature dependence is + as follows: - P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) + - A4*(TK*TK - TR*TR), + P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) + + A4*(TK*TK - TR*TR), - where TK is Kelvin and TR is 298.15. + where TK is Kelvin and TR is 298.15. - Example: - SIT - -epsilon - Na+ Br- 0.05 # 0.01 - Na+ Cl- 0.03 # 0.01 + Example: + SIT + -epsilon + Na+ Br- 0.05 # 0.01 + Na+ Cl- 0.03 # 0.01 - -epsilon1 # not currently used + -epsilon1 # not currently used - -------- - svn 3288 - -------- + -------- + svn 3288 + -------- - Additional arguments for the EDL function for the CD_MUSIC - surface complexation model. The values of charge, sigma, and psi - for the 0, 1, and 2 planes can be obtained from the EDL function. + Additional arguments for the EDL function for the CD_MUSIC + surface complexation model. The values of charge, sigma, and psi + for the 0, 1, and 2 planes can be obtained from the EDL function. - EDL("element", "surface") gives the amount of - element in the diffuse layer for "surface". - not including sorbed species. "surface" should - be the surface name, not the surface-site name - (that is, no underscore). + EDL("element", "surface") gives the amount of + element in the diffuse layer for "surface". + not including sorbed species. "surface" should + be the surface name, not the surface-site name + (that is, no underscore). - Special values for "element" include: - "charge" - surface charge, equivalents. - For CD_MUSIC "charge" refers to plane 0. - "charge1"- surface charge on plane 1, equivalents - (CD_MUSIC only). - "charge2"- surface charge on plane 2, equivalents - (CD_MUSIC only). - "sigma" - surface charge density, C/m**2. - For CD_MUSIC "sigma" refers to plane 0. - "sigma1" - surface charge density on plane 1, - equivalents (CD_MUSIC only). - "sigma2" - surface charge density on plane 2, - equivalents (CD_MUSIC only). - "psi" - potential at the surface, Volts. - For CD_MUSIC "psi" refers to plane 0. - "psi1" - surface charge density on plane 1, - equivalents (CD_MUSIC only). - "psi2" - surface charge density on plane 2, - equivalents (CD_MUSIC only). - "water" - mass of water in the diffuse layer, kg. - -------- - svn 3189 - -------- - Density of solutions is now calculated from the concentrations - of dissolved species. The algorithm has been described by Millero - (1974), Millero (2000), Millero (2001) and has been used - successfully by Millero and Lepple (1973), Millero et al (1976), - Fernendez et al. (1982) and Millero (2000) to calculate the - density of seawater, estuaries, lagoons and lakes. - - The calculation relies on apparent molar volumes phi(i), - for individual aqueous species according to the following formula: - - phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I - - where phi(i,inf) is the apparent molar volume of species i at - infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i) - is an empirical constant, and I is the ionic strength. - - s(t) is calculated as a function of temperature. Parameterizations of - phi(i,inf) and beta(i) use the following formulas: - - phi(i,inf) = a + bt +ct^2 - beta(i) = d + et + ft^2 - - where a, b, c, d, e, and f are empirical constants and t in Celcius. - Data input of the constants are in the keyword data block SOLUTION_SPECIES - using the new identifier -millero. - - Example: - - SOLUTION_SPECIES - Na+ = Na+ - log k 0.0 - -gamma 4.0 0.075 - -dw 1.33e-9 - -millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651 - - Apparent molar volume parameters have been included in the database - phreeqd.dat. Calculations made with this database will include - the calculated density in the "Description of solution". - - A new basic function, RHO, can be used to obtain the density in - USER_PRINT, USER_PUNCH, and RATES data blocks. - - Example: - - USER_PUNCH - -heading density - 10 PUNCH RHO - - -------- - svn 3183 - -------- - Added option for an equilibrium-phase to precipitate only, - parallel to dissolve_only option. - "pre" is added at the end of a line defining an equilibrium- - phase. No data fields may be omitted. Should not - be used when adding an alternative reaction. - Example: - EQUILIBRIUM_PHASES - Dolomite 0 0.1 dissolve_only - Quartz 0 1.5 precipitate_only - - -------- - svn 3160 - -------- + Special values for "element" include: + "charge" - surface charge, equivalents. + For CD_MUSIC "charge" refers to plane 0. + "charge1"- surface charge on plane 1, equivalents + (CD_MUSIC only). + "charge2"- surface charge on plane 2, equivalents + (CD_MUSIC only). + "sigma" - surface charge density, C/m**2. + For CD_MUSIC "sigma" refers to plane 0. + "sigma1" - surface charge density on plane 1, + equivalents (CD_MUSIC only). + "sigma2" - surface charge density on plane 2, + equivalents (CD_MUSIC only). + "psi" - potential at the surface, Volts. + For CD_MUSIC "psi" refers to plane 0. + "psi1" - surface charge density on plane 1, + equivalents (CD_MUSIC only). + "psi2" - surface charge density on plane 2, + equivalents (CD_MUSIC only). + "water" - mass of water in the diffuse layer, kg. + -------- + svn 3189 + -------- + Density of solutions is now calculated from the concentrations + of dissolved species. The algorithm has been described by Millero + (1974), Millero (2000), Millero (2001) and has been used + successfully by Millero and Lepple (1973), Millero et al (1976), + Fernendez et al. (1982) and Millero (2000) to calculate the + density of seawater, estuaries, lagoons and lakes. + + The calculation relies on apparent molar volumes phi(i), + for individual aqueous species according to the following formula: + + phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I + + where phi(i,inf) is the apparent molar volume of species i at + infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i) + is an empirical constant, and I is the ionic strength. + + s(t) is calculated as a function of temperature. Parameterizations of + phi(i,inf) and beta(i) use the following formulas: + + phi(i,inf) = a + bt +ct^2 + beta(i) = d + et + ft^2 + + where a, b, c, d, e, and f are empirical constants and t in Celsius. + Data input of the constants are in the keyword data block SOLUTION_SPECIES + using the new identifier -millero. + + Example: + + SOLUTION_SPECIES + Na+ = Na+ + log k 0.0 + -gamma 4.0 0.075 + -dw 1.33e-9 + -millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651 + + Apparent molar volume parameters have been included in the database + phreeqd.dat. Calculations made with this database will include + the calculated density in the "Description of solution". + + A new basic function, RHO, can be used to obtain the density in + USER_PRINT, USER_PUNCH, and RATES data blocks. + + Example: + + USER_PUNCH + -heading density + 10 PUNCH RHO + + -------- + svn 3183 + -------- + Added option for an equilibrium-phase to precipitate only, + parallel to dissolve_only option. + "pre" is added at the end of a line defining an equilibrium- + phase. No data fields may be omitted. Should not + be used when adding an alternative reaction. + Example: + EQUILIBRIUM_PHASES + Dolomite 0 0.1 dissolve_only + Quartz 0 1.5 precipitate_only + + -------- + svn 3160 + -------- - Surface charge must be higher than -3000 equivalents, - when the diffuse double layer composition is - calculated with option -donnan. + Surface charge must be higher than -3000 equivalents, + when the diffuse double layer composition is + calculated with option -donnan. - -------- - svn 3149 - -------- - - Diffusion through DDL water is multiplied with c_DDL,i / c_i - with option -only_counter false. c_DDL,i is the concentration in - DDL water, c_i is the concentration in free porewater. (Previous - versions used a multiplier of 1). + -------- + svn 3149 + -------- + + Diffusion through DDL water is multiplied with c_DDL,i / c_i + with option -only_counter false. c_DDL,i is the concentration in + DDL water, c_i is the concentration in free porewater. (Previous + versions used a multiplier of 1). - Added -erm_ddl as parameter for aqueous species, to be defined - with keyword SOLUTION_SPECIES. erm_ddl (> 0) is an - enrichment factor in DDL water calculated with option -donnan: - c_DDL,i = c_i * Boltzmann_factor * erm_ddl - Example: - SOLUTION_SPECIES; Cs+ = Cs+; log_k 0; -erm_ddl 2.1 - Default: erm_ddl = 1.0. + Added -erm_ddl as parameter for aqueous species, to be defined + with keyword SOLUTION_SPECIES. erm_ddl (> 0) is an + enrichment factor in DDL water calculated with option -donnan: + c_DDL,i = c_i * Boltzmann_factor * erm_ddl + Example: + SOLUTION_SPECIES; Cs+ = Cs+; log_k 0; -erm_ddl 2.1 + Default: erm_ddl = 1.0. - Added optional multicomponent diffusion of cations in interlayer - space of montmorillonite to keyword TRANSPORT. - In the example, - interlayer diffusion is true (default = false), - interlayer porosity is 0.09 (default = 0.1), - the porosity where interlayer diffusion stops is 0.01 - (default is 0), - the tortuosity factor is 150 (default = 100). + Added optional multicomponent diffusion of cations in interlayer + space of montmorillonite to keyword TRANSPORT. + In the example, + interlayer diffusion is true (default = false), + interlayer porosity is 0.09 (default = 0.1), + the porosity where interlayer diffusion stops is 0.01 + (default is 0), + the tortuosity factor is 150 (default = 100). - TRANSPORT - -interlayer_D true 0.09 0.01 150 + TRANSPORT + -interlayer_D true 0.09 0.01 150 - With interlayer_D true, also -multi_D true (and other - parameters) must be set, for example: - -multi_d true 1e-9 0.3 0.05 1.0 - Interlayer diffusion is calculated for the cations associated with X-, - defined with keyword EXCHANGE. - Mass_transfer = -A * (Dw' / t_f) * c_CEC * grad(beta) - A is surface area, A_porewater * (interlayer porosity / free - porewater porosity), - Dw' is the temperature corrected diffusion coefficient of the - aqueous species (defined in SOLUTION_SPECIES), - corrected to zero charge transfer, - t_f is the interlayer tortuosity factor (-), - c_CEC is concentration of total X-, mol(X-) / (L interlayer - water). L interlayer water = (L porewater + L DDL- - water) * (interlayer porosity / free porewater porosity), - grad(beta) is the gradient of the equivalent fraction. + With interlayer_D true, also -multi_D true (and other + parameters) must be set, for example: + -multi_d true 1e-9 0.3 0.05 1.0 + Interlayer diffusion is calculated for the cations associated with X-, + defined with keyword EXCHANGE. + Mass_transfer = -A * (Dw' / t_f) * c_CEC * grad(beta) + A is surface area, A_porewater * (interlayer porosity / free + porewater porosity), + Dw' is the temperature corrected diffusion coefficient of the + aqueous species (defined in SOLUTION_SPECIES), + corrected to zero charge transfer, + t_f is the interlayer tortuosity factor (-), + c_CEC is concentration of total X-, mol(X-) / (L interlayer + water). L interlayer water = (L porewater + L DDL- + water) * (interlayer porosity / free porewater porosity), + grad(beta) is the gradient of the equivalent fraction. - -------- - svn 2969 - -------- - Added basic functions that return the activity coefficient of - an aqueous species (gamma) and the log base 10 of the activity - coefficient of an aqueous species (lg). + -------- + svn 2969 + -------- + Added basic functions that return the activity coefficient of + an aqueous species (gamma) and the log base 10 of the activity + coefficient of an aqueous species (lg). - USER_PUNCH - -start - 10 punch gamma("H+") # activity coefficient - 20 punch lg("H+") # log base 10 activity coefficient - -end + USER_PUNCH + -start + 10 punch gamma("H+") # activity coefficient + 20 punch lg("H+") # log base 10 activity coefficient + -end - The functions return zero if the species is not defined for - the aqueous model or if the species is an exchange or surface - species. + The functions return zero if the species is not defined for + the aqueous model or if the species is an exchange or surface + species. ------------------------------------------------------------ Version 2.15.0: February 5, 2008 ------------------------------------------------------------ - -------- - svn 2680 - -------- + -------- + svn 2680 + -------- - Identifiers for paramaters controlling the integration by - CVODE have been added in the KINETICS data block. - - -bad_step_max bad_steps - -cvode_steps steps - -cvode_order order + Identifiers for parameters controlling the integration by + CVODE have been added in the KINETICS data block. + + -bad_step_max bad_steps + -cvode_steps steps + -cvode_order order - -bad_step_max bad_steps--This option was used only in the - Runge-Kutta method. Now, the value of this option is used for - CVODE as well. The value entered is the number of times that - PHREEQC will invoke CVODE to try to integrate a set of - rates over a time interval. Default is 500. + -bad_step_max bad_steps--This option was used only in the + Runge-Kutta method. Now, the value of this option is used for + CVODE as well. The value entered is the number of times that + PHREEQC will invoke CVODE to try to integrate a set of + rates over a time interval. Default is 500. - -cvode_steps steps--The value given is the maximum number of - steps that will taken during one invocation of CVODE. - Default is 100. + -cvode_steps steps--The value given is the maximum number of + steps that will taken during one invocation of CVODE. + Default is 100. - -cvode_order order--CVODE uses a specified number of terms in - an extrapolation of rates using the BFD method. Legal values - are 1 through 5. A smaller value (2) may be needed if the rate - equations are poorly behaved. The default is 5. + -cvode_order order--CVODE uses a specified number of terms in + an extrapolation of rates using the BFD method. Legal values + are 1 through 5. A smaller value (2) may be needed if the rate + equations are poorly behaved. The default is 5. - -------- - svn 2457 - -------- - Added options to inverse modeling to translate current - solution definitions in PHREEQC to a Netpath .lon file and - (or) to .pat and model files. + -------- + svn 2457 + -------- + Added options to inverse modeling to translate current + solution definitions in PHREEQC to a Netpath .lon file and + (or) to .pat and model files. - INVERSE_MODELING - -lon_netpath prefix + INVERSE_MODELING + -lon_netpath prefix - At the beginning of the inverse modeling calculation, each - solution that has been defined (or saved) to PHREEQC, is - written to the file prefix.lon in a format readable by - DBXL (NetpathXL distribution). + At the beginning of the inverse modeling calculation, each + solution that has been defined (or saved) to PHREEQC, is + written to the file prefix.lon in a format readable by + DBXL (NetpathXL distribution). - INVERSE_MODELING - -pat_netpath prefix + INVERSE_MODELING + -pat_netpath prefix - A NETPATH model file is written for each inverse model that is - found. The model files are named prefix-n.mod, where n refers - to the sequence number of the model. In addition, a file named - prefix.pat is written that contains the solutions associated - with each model. The solutions are adjusted in accordance with - the deltas calculated for the inverse model. Thus, a solution - could be used for model 1 and model 2, but the concentrations - could be slightly different for the two models. The solutions - are identified by an initial integer corresponding to the - sequence number of the model, followed by the solution description. + A NETPATH model file is written for each inverse model that is + found. The model files are named prefix-n.mod, where n refers + to the sequence number of the model. In addition, a file named + prefix.pat is written that contains the solutions associated + with each model. The solutions are adjusted in accordance with + the deltas calculated for the inverse model. Thus, a solution + could be used for model 1 and model 2, but the concentrations + could be slightly different for the two models. The solutions + are identified by an initial integer corresponding to the + sequence number of the model, followed by the solution description. - -------- - svn 2448 - -------- - Added calculation of specific conductance. Requires the - use of phreeqd.dat, which contains the diffusion coefficients - of aqueous species. If phreeqd.dat is used, the specific - conductance (uS/cm at 25 C) is printed in the - "Description of solution". + -------- + svn 2448 + -------- + Added calculation of specific conductance. Requires the + use of phreeqd.dat, which contains the diffusion coefficients + of aqueous species. If phreeqd.dat is used, the specific + conductance (uS/cm at 25 C) is printed in the + "Description of solution". - The Basic function SC returns the value of the specific - conductance for the solution at 25 C. The following example - would print to the selected output file the equivalent conductance - in (mmho/cm / eq/L) at 20 degrees C for a 1:1 chloride salt - solution: + The Basic function SC returns the value of the specific + conductance for the solution at 25 C. The following example + would print to the selected output file the equivalent conductance + in (mmho/cm / eq/L) at 20 degrees C for a 1:1 chloride salt + solution: - USER_PUNCH - -head conc eq_EC_20 - -start - 10 punch tot("Cl"), SC / tot("Cl") / 1e3 * .89 * 298 / 293 - -end + USER_PUNCH + -head conc eq_EC_20 + -start + 10 punch tot("Cl"), SC / tot("Cl") / 1e3 * .89 * 298 / 293 + -end - where 1e-3 converts from microSiemens/cm to mmho/cm, .89 - accounts for the viscosity at 20 C, and 298/293 - accounts for the temperature of 20 C. + where 1e-3 converts from microSiemens/cm to mmho/cm, .89 + accounts for the viscosity at 20 C, and 298/293 + accounts for the temperature of 20 C. ------------------------------------------------------------ Version 2.14.3: November 17, 2007 ------------------------------------------------------------ - -------- - svn 2312 - -------- - Added new option to PITZER datablock, use_etheta t/f. - If true, the nonsymmetric mixing terms--cation/cation and - anion/anion of different charge--are included; if false - these terms are excluded from all equations. Default is true. + -------- + svn 2312 + -------- + Added new option to PITZER datablock, use_etheta t/f. + If true, the nonsymmetric mixing terms--cation/cation and + anion/anion of different charge--are included; if false + these terms are excluded from all equations. Default is true. - PITZER - -use_etheta true + PITZER + -use_etheta true - -------- - svn 2270 - -------- - Added additional parameters Pitzer activity formulation for - neutral species, MU and ETA. MU applies to nnn, nnn', nn'n'', - nna, nn'a, nnc, nn'c interactions, where n, n', and n'' are - neutral species, a is an anion and c is a cation. ETA applies - to ncc' and naa' interactions. Also modified LAMDA for the - special case of nn interactions (coefficients in osmotic and - ln equations are different than other interaction types). - Source of equations is Clegg and Whitfield, 1991, Activity - coefficients in natural waters, Chapter 6, in Pitzer, K.S. - (Ed.) Activity Coefficients in Electrolyte Solutions, 2nd - Ed. CRC Press, Boca Raton. Removal of the 6 coefficient in - last two terms of eq 35 and 36 (p. 2404) per Cleg and - Whitfield, 1995, Geochimica et Cosmochemica Acta, v. 59, - no. 12, pp 2403-2421. Order of species in definitions should - not matter. + -------- + svn 2270 + -------- + Added additional parameters Pitzer activity formulation for + neutral species, MU and ETA. MU applies to nnn, nnn', nn'n'', + nna, nn'a, nnc, nn'c interactions, where n, n', and n'' are + neutral species, a is an anion and c is a cation. ETA applies + to ncc' and naa' interactions. Also modified LAMDA for the + special case of nn interactions (coefficients in osmotic and + ln equations are different than other interaction types). + Source of equations is Clegg and Whitfield, 1991, Activity + coefficients in natural waters, Chapter 6, in Pitzer, K.S. + (Ed.) Activity Coefficients in Electrolyte Solutions, 2nd + Ed. CRC Press, Boca Raton. Removal of the 6 coefficient in + last two terms of eq 35 and 36 (p. 2404) per Cleg and + Whitfield, 1995, Geochimica et Cosmochemica Acta, v. 59, + no. 12, pp 2403-2421. Order of species in definitions should + not matter. - PITZER - -MU - CO2 CO2 CO2 ? # nnn - CO2 CO2 NH3 ? # nnn' - CO2 B(OH)3 NH3 ? # nn'n'' - CO2 CO2 Ca+2 ? # nnc - CO2 CO2 Cl- ? # nna - CO2 NH3 Ca+2 ? # nn'c - CO2 NH3 Cl- ? # nn'a - -ETA - CO2 Ca+2 Mg+2 ? # ncc' - CO2 Cl- SO4-2 ? # naa' + PITZER + -MU + CO2 CO2 CO2 ? # nnn + CO2 CO2 NH3 ? # nnn' + CO2 B(OH)3 NH3 ? # nn'n'' + CO2 CO2 Ca+2 ? # nnc + CO2 CO2 Cl- ? # nna + CO2 NH3 Ca+2 ? # nn'c + CO2 NH3 Cl- ? # nn'a + -ETA + CO2 Ca+2 Mg+2 ? # ncc' + CO2 Cl- SO4-2 ? # naa' - As with all other Pitzer parameters, a five-term expression - for temperature dependence is available: - - P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) + - A4*(TK*TK - TR*TR), - - where TK is Kelvin and TR is 298.15. A0 through A4 are - defined in order. Any undefined values are assumed to - be zero. + As with all other Pitzer parameters, a five-term expression + for temperature dependence is available: + + P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) + + A4*(TK*TK - TR*TR), + + where TK is Kelvin and TR is 298.15. A0 through A4 are + defined in order. Any undefined values are assumed to + be zero. - -MU - CO2 CO2 CO2 ? ? ? ? ? # nnn + -MU + CO2 CO2 CO2 ? ? ? ? ? # nnn ------------------------------------------------------------ Version 2.14.2: September 17, 2007 ------------------------------------------------------------ - Fixed logic of memory checking for PhreeqcI. This serious - bug makes versions 2.14.0 and 2.14.1 unusable. + Fixed logic of memory checking for PhreeqcI. This serious + bug makes versions 2.14.0 and 2.14.1 unusable. ------------------------------------------------------------ Version 2.14.1: September 5, 2007 ------------------------------------------------------------ - No new features. + No new features. ------------------------------------------------------------ Version 2.14.0: August 30, 2007 ------------------------------------------------------------ - No new features. + No new features. ------------------------------------------------------------ Version 2.13.3: February 15, 2007 ------------------------------------------------------------ - No new features. + No new features. ------------------------------------------------------------ Version 2.13.2: February 1, 2007 ------------------------------------------------------------ - No new features. + No new features. ------------------------------------------------------------ Version 2.13.1: January 16, 2007 ------------------------------------------------------------ - No new features. + No new features. ------------------------------------------------------------ Version 2.13.0: November 3, 2006 ------------------------------------------------------------ - -------- - svn 1368 - -------- + -------- + svn 1368 + -------- (1) Added multicomponent diffusion (MCD) to transport - capabilities. MCD allows different tracer diffusion - coefficients for species, but calculates charge balanced - transport. In the example, MCD is specified to be true, - default tracer diffusion coefficient for species (Dw) is 1e-9, - porosity is set to 0.3, porosity limit is set to 0.05, and an - exponent of porosity (n) is set to 1.0. Effective diffusion - coefficient is defined by the equation: De = Dw * porosity^n. - Diffusion stops when the porosity falls below the porosity - limit. + capabilities. MCD allows different tracer diffusion + coefficients for species, but calculates charge balanced + transport. In the example, MCD is specified to be true, + default tracer diffusion coefficient for species (Dw) is 1e-9, + porosity is set to 0.3, porosity limit is set to 0.05, and an + exponent of porosity (n) is set to 1.0. Effective diffusion + coefficient is defined by the equation: De = Dw * porosity^n. + Diffusion stops when the porosity falls below the porosity + limit. - TRANSPORT - -multi_d true 1e-9 0.3 0.05 1.0 + TRANSPORT + -multi_d true 1e-9 0.3 0.05 1.0 - Added tracer diffusion coefficient to SOLUTION_SPECIES - definitions, -dw identifier. + Added tracer diffusion coefficient to SOLUTION_SPECIES + definitions, -dw identifier. - SOLUTION_SPECIES - H+ = H+ - log_k 0.0 - -gamma 9.0 0.0 - -dw 9.31e-9 + SOLUTION_SPECIES + H+ = H+ + log_k 0.0 + -gamma 9.0 0.0 + -dw 9.31e-9 (2) Added phreeqd.dat database with diffusion coefficients (-dw) - defined for aqueous species in database directory. + defined for aqueous species in database directory. (3) Added BASIC functions to obtain and modify the porosity - in a cell. The functions can be used in BASIC programs - defined with keyword RATES, USER_PRINT, USER_PUNCH and - USER_GRAPH. + in a cell. The functions can be used in BASIC programs + defined with keyword RATES, USER_PRINT, USER_PUNCH and + USER_GRAPH. - get_por(cell_no) # returns the porosity in cell - # 'cell_no' + get_por(cell_no) # returns the porosity in cell + # 'cell_no' - change_por(0.21, cell_no) # porosity of cell 'cell_no' - # becomes 0.21 + change_por(0.21, cell_no) # porosity of cell 'cell_no' + # becomes 0.21 (4) Mobile surface and Donnan option in SURFACE. Mobile surfaces - are meant for modeling transport of colloids. Only surfaces with - a diffuse double layer can be transported (the ensemble must be - electrically neutral). Surfaces related to equilibrium-phases - and kinetics cannot be transported. + are meant for modeling transport of colloids. Only surfaces with + a diffuse double layer can be transported (the ensemble must be + electrically neutral). Surfaces related to equilibrium-phases + and kinetics cannot be transported. - Example 1: Use donnan assumption to calculate the explicit - composition of the diffuse layer of surfaces. Thickness of the - diffuse layer is defined to be 1e-7 meters. (Default thickness - is 1e-8 meters.) Hfo (both sites Hfo_w and Hfo_s) is a surface - that is transported with advection and dispersion. The diffusion - coefficient of 1e-13 m^2/s is used with option -multi_d true in - TRANSPORT. Sfo is an immobile surface (Dw = 0). + Example 1: Use donnan assumption to calculate the explicit + composition of the diffuse layer of surfaces. Thickness of the + diffuse layer is defined to be 1e-7 meters. (Default thickness + is 1e-8 meters.) Hfo (both sites Hfo_w and Hfo_s) is a surface + that is transported with advection and dispersion. The diffusion + coefficient of 1e-13 m^2/s is used with option -multi_d true in + TRANSPORT. Sfo is an immobile surface (Dw = 0). - SURFACE - -donnan 1e-7 - Hfo_w 97.5e-5 600 88e-3 Dw 1e-13 - Hfo_s 2.5e-5 - Sfo_w 97.5e-5 600 88e-3 Dw 0 - Sfo_s 2.5e-5 + SURFACE + -donnan 1e-7 + Hfo_w 97.5e-5 600 88e-3 Dw 1e-13 + Hfo_s 2.5e-5 + Sfo_w 97.5e-5 600 88e-3 Dw 0 + Sfo_s 2.5e-5 - Example 2: Define Donnan calculation information. Thickness - of the diffuse layer is 1e-8 meters, and relative viscosity is - 0.5. Relative viscosity only applies to multicomponent diffusion - of solutes in the diffuse layer. (Default viscosity is 1.0.) + Example 2: Define Donnan calculation information. Thickness + of the diffuse layer is 1e-8 meters, and relative viscosity is + 0.5. Relative viscosity only applies to multicomponent diffusion + of solutes in the diffuse layer. (Default viscosity is 1.0.) - SURFACE - -donnan 1e-8 viscosity 0.5 + SURFACE + -donnan 1e-8 viscosity 0.5 - Example 3: Define Donnan calculation information. Thickness - of the diffuse layer is 1.5 Debye lengths, maximum fraction of - water that can be in the diffuse layer is 0.9. (Default - thickness in Debye lengths is 1, default limit is 0.8.) + Example 3: Define Donnan calculation information. Thickness + of the diffuse layer is 1.5 Debye lengths, maximum fraction of + water that can be in the diffuse layer is 0.9. (Default + thickness in Debye lengths is 1, default limit is 0.8.) - SURFACE - -donnan debye_lengths 1.5 limit_ddl 0.9 + SURFACE + -donnan debye_lengths 1.5 limit_ddl 0.9 - When option '-only_counter_ions' is used in conjunction with - with '-donnan', all the co-ions (with the same sign of charge as - the surface) will be excluded from the DDL, and will be given a - concentration of (near) zero in the DDL. + When option '-only_counter_ions' is used in conjunction with + with '-donnan', all the co-ions (with the same sign of charge as + the surface) will be excluded from the DDL, and will be given a + concentration of (near) zero in the DDL. (5) Added special BASIC function to change the diffusion - coefficient of (part of) a SURFACE, and hence to change the - status from mobile to immobile or immobile to mobile. + coefficient of (part of) a SURFACE, and hence to change the + status from mobile to immobile or immobile to mobile. - Example 1: take a fraction 0.2 of 'Hfo', rename it to - 'Sorbedhfo', with a diffusion coefficient of 0, in cell 'cell_no' + Example 1: take a fraction 0.2 of 'Hfo', rename it to + 'Sorbedhfo', with a diffusion coefficient of 0, in cell 'cell_no' - USER_PRINT - 10 print 'Changing surface in cell ', cell_no - 20 change_surf("Hfo", 0.2, "Sorbedhfo", 0, cell_no) + USER_PRINT + 10 print 'Changing surface in cell ', cell_no + 20 change_surf("Hfo", 0.2, "Sorbedhfo", 0, cell_no) - Example 2: change the diffusion coefficient of 'Hfo' to 1e-12 - m2/s in cell 'cell_no' + Example 2: change the diffusion coefficient of 'Hfo' to 1e-12 + m2/s in cell 'cell_no' - 10 change_surf("Hfo", 1, "Hfo", 1e-12, cell_no) + 10 change_surf("Hfo", 1, "Hfo", 1e-12, cell_no) - This function can be used in BASIC programs defined with keywords - RATES, USER_PRINT, USER_PUNCH and USER_GRAPH. For correct - operation of 'change_surf', the surface components must have - been defined with the same surface species (the association - constants may differ) and the same diffuse layer thickness or - Debye length. The surfaces will be adapted at the end of a - calculation step. The result of change_surf does not show up in - print or punch results of that step, but the reformatting is - effective in the next timestep calculations. + This function can be used in BASIC programs defined with keywords + RATES, USER_PRINT, USER_PUNCH and USER_GRAPH. For correct + operation of 'change_surf', the surface components must have + been defined with the same surface species (the association + constants may differ) and the same diffuse layer thickness or + Debye length. The surfaces will be adapted at the end of a + calculation step. The result of change_surf does not show up in + print or punch results of that step, but the reformatting is + effective in the next timestep calculations. - -------- - svn 1337 - -------- - Added -add_logk to NAMED_EXPRESSIONS keyword. + -------- + svn 1337 + -------- + Added -add_logk to NAMED_EXPRESSIONS keyword. - NAMED_EXPRESSIONS - Log_alpha_14C_CO3-2/CO2(aq) - -add_logk Log_alpha_14C_CO3-2/CO2(g) 1 - -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 + NAMED_EXPRESSIONS + Log_alpha_14C_CO3-2/CO2(aq) + -add_logk Log_alpha_14C_CO3-2/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 - -------- - svn 1281 - -------- - Added new option to PITZER data block to allow definition of - alpha1 and alpha2 for specific electrolytes. Entries are - following -ALPHAS are Ion1, Ion2, alpha1, alpha2. Both - alpha1 and alpha2 should be defined. Default is 0.0 for - undefined values following Ion1 and Ion2. + -------- + svn 1281 + -------- + Added new option to PITZER data block to allow definition of + alpha1 and alpha2 for specific electrolytes. Entries are + following -ALPHAS are Ion1, Ion2, alpha1, alpha2. Both + alpha1 and alpha2 should be defined. Default is 0.0 for + undefined values following Ion1 and Ion2. - Example: + Example: - PITZER - -ALPHAS - # - # Defaults for ion valences in salts - # - # 1-N (only B1): alpha1 = 2 - # 2-2: alpha1 = 1.4 alpha2 = 12.0 - # 3-2, 4-2: alpha1 = 2 alpha2 = 50 - # - #Ion1 Ion2 Alpha1 Alpha2 - Fe+2 Cl- 2 1 - Fe+2 SO4-2 1.559 5.268 + PITZER + -ALPHAS + # + # Defaults for ion valences in salts + # + # 1-N (only B1): alpha1 = 2 + # 2-2: alpha1 = 1.4 alpha2 = 12.0 + # 3-2, 4-2: alpha1 = 2 alpha2 = 50 + # + #Ion1 Ion2 Alpha1 Alpha2 + Fe+2 Cl- 2 1 + Fe+2 SO4-2 1.559 5.268 - -------- - svn 1279 - -------- - Added new Basic function OSMOTIC that returns the - osmotic coefficient if the Pitzer model (PITZER keyword data - block) is used or 0.0 if the ion-association model is used. + -------- + svn 1279 + -------- + Added new Basic function OSMOTIC that returns the + osmotic coefficient if the Pitzer model (PITZER keyword data + block) is used or 0.0 if the ion-association model is used. - Example: + Example: - USER_PRINT - 10 PRINT "Osmotic coefficient: ", OSMOTIC + USER_PRINT + 10 PRINT "Osmotic coefficient: ", OSMOTIC - -------- - svn 1245 - -------- - Enabled redox in Pitzer model with option in - PITZER keyword. Typically, the option will be included - in the pitzer database file. + -------- + svn 1245 + -------- + Enabled redox in Pitzer model with option in + PITZER keyword. Typically, the option will be included + in the pitzer database file. - Example: + Example: - PITZER - -redox TRUE + PITZER + -redox TRUE - The default database for the Pitzer model does not contain - any redox definitions and the default value for the option - is FALSE. At a minimum, species O2 and H2 must be defined - in the database or input file to allow redox calculations. - - -------- - svn 1207 - -------- - Added option to force an equilibrium phase to be - included in the equality constraints. Normally, the SIs of - equilibrium phases are optimized to be negative and the - sum of SIs is minimized. If -force_equality is used, then - the phase must reach its target SI or the calculation fails - with an error. + The default database for the Pitzer model does not contain + any redox definitions and the default value for the option + is FALSE. At a minimum, species O2 and H2 must be defined + in the database or input file to allow redox calculations. + + -------- + svn 1207 + -------- + Added option to force an equilibrium phase to be + included in the equality constraints. Normally, the SIs of + equilibrium phases are optimized to be negative and the + sum of SIs is minimized. If -force_equality is used, then + the phase must reach its target SI or the calculation fails + with an error. - Example: + Example: - EQUILIBRIUM_PHASES - Fix_pH -7 NaOH - -force_equality - Calcite 0 - Dolomite 0 - CO2 -3.5 + EQUILIBRIUM_PHASES + Fix_pH -7 NaOH + -force_equality + Calcite 0 + Dolomite 0 + CO2 -3.5 - One example of using the new option would be to ensure that - a target pH is attained, as in the example above. + One example of using the new option would be to ensure that + a target pH is attained, as in the example above. - -------- - svn 1179 - -------- - New option (-sites_units or -sites) allows alternative - units (sites/nm^2) for definition of number of sites for a - surface. This approach requires better consistency among the - parameters as both the number of sites and the surface area - are based on the mass. It makes more sense than the default, - which requires the number of sites (first numeric item in a - line) to be defined in units of moles, independently of the - number of grams of sorbent. Units descriptor is either DENSITY, - for defining number sites/nm^2, or ABSOLUTE, for defining - number of sites in moles. Optionally, sites, sites_units, or - -s[ites_units]. ABSOLUTE is the default for backward - compatibility with input files. + -------- + svn 1179 + -------- + New option (-sites_units or -sites) allows alternative + units (sites/nm^2) for definition of number of sites for a + surface. This approach requires better consistency among the + parameters as both the number of sites and the surface area + are based on the mass. It makes more sense than the default, + which requires the number of sites (first numeric item in a + line) to be defined in units of moles, independently of the + number of grams of sorbent. Units descriptor is either DENSITY, + for defining number sites/nm^2, or ABSOLUTE, for defining + number of sites in moles. Optionally, sites, sites_units, or + -s[ites_units]. ABSOLUTE is the default for backward + compatibility with input files. - Example: + Example: - SURFACE 1 - -sites_units DENSITY - SurfOH 2.6 600. 1.0 - SurfaOH 2.6 30. 2.0 + SURFACE 1 + -sites_units DENSITY + SurfOH 2.6 600. 1.0 + SurfaOH 2.6 30. 2.0 - Explanation: + Explanation: - In this example, Surf has a site density of 2.6 sites per - nanometer squared, a specific area of 600 meters squared per - gram, and a mass of 1 gram. Surfa has a site density of 2.6 - sites per nanometer squared, a specific area of 30 meters - squared per gram, and mass of 2 grams. + In this example, Surf has a site density of 2.6 sites per + nanometer squared, a specific area of 600 meters squared per + gram, and a mass of 1 gram. Surfa has a site density of 2.6 + sites per nanometer squared, a specific area of 30 meters + squared per gram, and mass of 2 grams. - -------- - svn 1096 - -------- + -------- + svn 1096 + -------- - Allows solids and gases in the equations for PHASES. This - capability simplifies the definitions for gas and solid - isotopic components. Solids must be identified with "(s)" and - gases with "(g)". The first entity on the left- hand-side of - the equation must be the stoichiometric formula of the solid - or gas component being defined, optionally with (g) or (s). In - turn gases and solids included in the equation must be defined - with reactions that ultimately allow the defined species - (C[18O]2(g) in this case) in terms of aqueous species. + Allows solids and gases in the equations for PHASES. This + capability simplifies the definitions for gas and solid + isotopic components. Solids must be identified with "(s)" and + gases with "(g)". The first entity on the left- hand-side of + the equation must be the stoichiometric formula of the solid + or gas component being defined, optionally with (g) or (s). In + turn gases and solids included in the equation must be defined + with reactions that ultimately allow the defined species + (C[18O]2(g) in this case) in terms of aqueous species. - Example: + Example: - PHASES - C[18O]2(g) - C[18O]2(g) + CO2(g) = 2CO[18O](g) - log_k 0.602059991327962396 # log10(4) + PHASES + C[18O]2(g) + C[18O]2(g) + CO2(g) = 2CO[18O](g) + log_k 0.602059991327962396 # log10(4) - -------- - svn 1092 - -------- - CD_MUSIC sorption model has been implemented. - Still missing logic for surfaces related to equilibrium- - phases and kinetics. Has explicit calculation of diffuse - layer composition with Donnan assumption. Old diffuse-layer - calculation will not be implemented. - - Example: + -------- + svn 1092 + -------- + CD_MUSIC sorption model has been implemented. + Still missing logic for surfaces related to equilibrium- + phases and kinetics. Has explicit calculation of diffuse + layer composition with Donnan assumption. Old diffuse-layer + calculation will not be implemented. + + Example: - SURFACE - Goe_uniOH .000552 96.387 1 - -capacitance 1.1 5 - Goe_triO .000432 - -cd_music - -donnan + SURFACE + Goe_uniOH .000552 96.387 1 + -capacitance 1.1 5 + Goe_triO .000432 + -cd_music + -donnan - Explanation: + Explanation: - 1.1 5 are capacitances for the cd-music model for 0-1 and 1-2 - planes, respectively. - -cd_music specifies that the surface is a cd-music surface. - -donnan optionally calculates the diffuse layer composition - with the Donnan model. + 1.1 5 are capacitances for the cd-music model for 0-1 and 1-2 + planes, respectively. + -cd_music specifies that the surface is a cd-music surface. + -donnan optionally calculates the diffuse layer composition + with the Donnan model. - Example: + Example: - SURFACE_SPECIES - Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O - log_k 20.1 # eq 7 K1, Kin1 - -cd_music -1 -6 0 0.25 5 + SURFACE_SPECIES + Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O + log_k 20.1 # eq 7 K1, Kin1 + -cd_music -1 -6 0 0.25 5 - Explanation: + Explanation: - -cd_music--this option is used to specify the change in charge - by the reaction for three planes, 0 (specific sorption at the - surface), 1 (Stern layer), and 2 (or d, the diffuse layer). - The five numbers in the form above are (1) the change - in charge for plane 0 due to loss or gain of hydrogen and - oxygen at plane 0, (2) the change in charge for plane 1 due to - the hydrogen and oxygen in the ligand that are located at - plane 1, (3) the change in charge in diffuse layer, plane 2, - (4) the fraction of the central ion charge that is - associated with plane 0, and (5) the charge on the central - ion. + -cd_music--this option is used to specify the change in charge + by the reaction for three planes, 0 (specific sorption at the + surface), 1 (Stern layer), and 2 (or d, the diffuse layer). + The five numbers in the form above are (1) the change + in charge for plane 0 due to loss or gain of hydrogen and + oxygen at plane 0, (2) the change in charge for plane 1 due to + the hydrogen and oxygen in the ligand that are located at + plane 1, (3) the change in charge in diffuse layer, plane 2, + (4) the fraction of the central ion charge that is + associated with plane 0, and (5) the charge on the central + ion. - In this example the change in charge at plane 0 is (delta z0) = - -1 (loss of one hydrogen) + 0.25*5 (contribution from As+5) = - 0.25. The charge at plane 0 becomes -0.5 + 0.25 = -0.25. - The change in charge at plane 1 is (delta z1) = -6 (3 oxygens of - the ligand are located at plane 1) + (1-0.25)*5 (contribution - from As+5) = -2.25. The charge at plane 1 becomes 0 + (-2.25) = - -2.25. There is no change in charge associated with plane 2. - The total charge of the species is -0.25 (plane 0) + -2.25 - (plane 1) + 0 (plane 2) = -2.5. + In this example the change in charge at plane 0 is (delta z0) = + -1 (loss of one hydrogen) + 0.25*5 (contribution from As+5) = + 0.25. The charge at plane 0 becomes -0.5 + 0.25 = -0.25. + The change in charge at plane 1 is (delta z1) = -6 (3 oxygens of + the ligand are located at plane 1) + (1-0.25)*5 (contribution + from As+5) = -2.25. The charge at plane 1 becomes 0 + (-2.25) = + -2.25. There is no change in charge associated with plane 2. + The total charge of the species is -0.25 (plane 0) + -2.25 + (plane 1) + 0 (plane 2) = -2.5. - Alternatively to the form above, the changes in charge - on the three planes can be entered directly as the first - three numbers in the option, followed by two zeros. Thus, the - following is equivalent to the -cd_music definition above, and - consistent with more recent papers which would list - delta z0 = 0.25, delta z1 = -2.25 and delta z2 = 0: + Alternatively to the form above, the changes in charge + on the three planes can be entered directly as the first + three numbers in the option, followed by two zeros. Thus, the + following is equivalent to the -cd_music definition above, and + consistent with more recent papers which would list + delta z0 = 0.25, delta z1 = -2.25 and delta z2 = 0: - SURFACE_SPECIES - Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O - log_k 20.1 # eq 7 K1, Kin1 - -cd_music 0.25 -2.25 0 0 0 + SURFACE_SPECIES + Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O + log_k 20.1 # eq 7 K1, Kin1 + -cd_music 0.25 -2.25 0 0 0 - -------- - svn 675: - -------- - Added PRINT option to print the species that contribute - to alkalinity. Alkalinity distribution is printed in - the output file following the distribution of species. - Default at program startup is false. + -------- + svn 675: + -------- + Added PRINT option to print the species that contribute + to alkalinity. Alkalinity distribution is printed in + the output file following the distribution of species. + Default at program startup is false. - Example: + Example: - PRINT - -alkalinity true + PRINT + -alkalinity true ------------------------------------------------------------ Version 2.12: ------------------------------------------------------------ * Made aqueous activity coefficients the default activity - coefficients for exchange species when using the - Pitzer formulation. New option in EXCHANGE is - -pitzer_exchange_gammas T/F, default is true; - defining "false" sets exchange activity coefficients - to 1.0. Option has no effect for ion-association - model (non-Pitzer). + coefficients for exchange species when using the + Pitzer formulation. New option in EXCHANGE is + -pitzer_exchange_gammas T/F, default is true; + defining "false" sets exchange activity coefficients + to 1.0. Option has no effect for ion-association + model (non-Pitzer). * Added multiplier format to REACTION steps and KINETICS steps, - which simplifies definition of multiple equal reaction increments. + which simplifies definition of multiple equal reaction increments. - This definition: + This definition: - INCREMENTAL_REACTIONS true - REACTION - H2O 1 - -36 3*-4 2*-.25 -0.19 4*-0.1 3*-0.05 moles + INCREMENTAL_REACTIONS true + REACTION + H2O 1 + -36 3*-4 2*-.25 -0.19 4*-0.1 3*-0.05 moles - is equivalent to this definition: + is equivalent to this definition: - INCREMENTAL_REACTIONS true - REACTION - H2O 1 - -36 -4 -4 -4 -.25 -.25 -0.19 -0.1 -0.1 -0.1 - -0.1 -0.05 -0.05 -0.05 moles + INCREMENTAL_REACTIONS true + REACTION + H2O 1 + -36 -4 -4 -4 -.25 -.25 -0.19 -0.1 -0.1 -0.1 + -0.1 -0.05 -0.05 -0.05 moles - + * Added Pitzer activity formulation. Use pitzer.dat database - to invoke the Pitzer model. Should have same capabilities - as ion-association model except explicit diffuse layer - calculation is not implemented with the Pitzer model. - New keyword is PITZER with following options: + to invoke the Pitzer model. Should have same capabilities + as ion-association model except explicit diffuse layer + calculation is not implemented with the Pitzer model. + New keyword is PITZER with following options: - PITZER - -MacInnes T/F # uses MacInnes assumption or unscaled for - # individual activities and activity coefficients - -B0 - Na+ Cl- 0.0765 -777.03 -4.4706 0.008946 -3.3158E-6 - -B1 - Na+ Cl- 0.2664 0 0 6.1608E-5 1.0715E-6 - -B2 - Mg+2 SO4-2 -37.23 0 0 -0.253 - -C0 - Na+ Cl- 0.00127 33.317 0.09421 -4.655E-5 - -THETA - K+ Na+ -0.012 - -LAMDA - Na+ CO2 0.1 - -ZETA - H+ Cl- B(OH)3 -0.0102 - -PSI - Na+ K+ Cl- -0.0018 + PITZER + -MacInnes T/F # uses MacInnes assumption or unscaled for + # individual activities and activity coefficients + -B0 + Na+ Cl- 0.0765 -777.03 -4.4706 0.008946 -3.3158E-6 + -B1 + Na+ Cl- 0.2664 0 0 6.1608E-5 1.0715E-6 + -B2 + Mg+2 SO4-2 -37.23 0 0 -0.253 + -C0 + Na+ Cl- 0.00127 33.317 0.09421 -4.655E-5 + -THETA + K+ Na+ -0.012 + -LAMDA + Na+ CO2 0.1 + -ZETA + H+ Cl- B(OH)3 -0.0102 + -PSI + Na+ K+ Cl- -0.0018 - A five-term expression for temperature dependence is available - for all Pitzer parameter values: - P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) + - A4*(TK*TK - TR*TR), - where TK is Kelvin and TR is 298.15. + A five-term expression for temperature dependence is available + for all Pitzer parameter values: + P = A0 + A1*(1/TK - 1/TR) + A2log(TK/TR) + A3*(TK-TR) + + A4*(TK*TK - TR*TR), + where TK is Kelvin and TR is 298.15. * Cl1mp is a new multiple precision version of routine cl1, - a simplex-based optimization routine. Cl1mp was develeped - by using the Gnu Multiple Precision package (gmp). - Calculations are carried out to about 30 significant - digits. Cl1mp may help in some situations where roundoff - errors are a problem, but it is still possible that roundoff - errors will cause cl1mp to fail to find a solution to an - optimization problem. The mp version has the following - options in INVERSE_MODELING: + a simplex-based optimization routine. Cl1mp was develeped + by using the Gnu Multiple Precision package (gmp). + Calculations are carried out to about 30 significant + digits. Cl1mp may help in some situations where roundoff + errors are a problem, but it is still possible that roundoff + errors will cause cl1mp to fail to find a solution to an + optimization problem. The mp version has the following + options in INVERSE_MODELING: - -multiple_precision T/F--causes the mp version - to be used in inverse modeling calculations. - -mp_tolerance 1e-12--tolerance for mp version of - cl1. As in cl1, numbers less than the - tolerance are considered to be zero. - 1e-12 is the default. - -censor_mp 1e-20--as calculations occur in the - linear equation array, elements less - than this value are set to zero. Default - is 1e-20. A value of 0.0 causes no - censoring to occur. + -multiple_precision T/F--causes the mp version + to be used in inverse modeling calculations. + -mp_tolerance 1e-12--tolerance for mp version of + cl1. As in cl1, numbers less than the + tolerance are considered to be zero. + 1e-12 is the default. + -censor_mp 1e-20--as calculations occur in the + linear equation array, elements less + than this value are set to zero. Default + is 1e-20. A value of 0.0 causes no + censoring to occur. ------------------------------------------------------------ Version 2.11: ------------------------------------------------------------ * A new database, minteq.v4.dat, has been translated from - version 4.02 of MINTEQA2 and is included in all - distributions. The database minteq.dat from earlier - version of MINTEQA2 has been slightly revised and is - also included. + version 4.02 of MINTEQA2 and is included in all + distributions. The database minteq.dat from earlier + version of MINTEQA2 has been slightly revised and is + also included. ------------------------------------------------------------ Version 2.10: ------------------------------------------------------------ - No new features. + No new features. ------------------------------------------------------------ Version 2.9: ------------------------------------------------------------ * Added new keyword COPY that allows a data entity - to be copied from one index to a new index - or to a range of indicies. Format is + to be copied from one index to a new index + or to a range of indices. Format is - COPY keyword index index_start[-index_end] + COPY keyword index index_start[-index_end] - where keyword may be SOLUTION - EQUILIBRIUM_PHASES - EXCHANGE - GAS_PHASE - KINETICS - MIX - REACTION - REACTION_TEMPERATURE - SOLID_SOLUTION - SURFACE + where keyword may be SOLUTION + EQUILIBRIUM_PHASES + EXCHANGE + GAS_PHASE + KINETICS + MIX + REACTION + REACTION_TEMPERATURE + SOLID_SOLUTION + SURFACE * Added new Basic functions - b$ = PAD(a$, 20) pads a$ to a total of 20 characters - with spaces and stores result in b$. PAD returns - a copy of a$ if a$ is more than 20 characters. - i = INSTR(a$, b$) sets i to the character position of - string b$ in a$, 0 in not found. - b$ = LTRIM(a$) trims white space from beginning of - string a$ and stores result in b$. - b$ = RTRIM(a$) trims white space from end of string - a$ and stores result in b$. - b$ = TRIM(a$) trims white space from beginning and - end of string a$ and stores result in b$. + b$ = PAD(a$, 20) pads a$ to a total of 20 characters + with spaces and stores result in b$. PAD returns + a copy of a$ if a$ is more than 20 characters. + i = INSTR(a$, b$) sets i to the character position of + string b$ in a$, 0 in not found. + b$ = LTRIM(a$) trims white space from beginning of + string a$ and stores result in b$. + b$ = RTRIM(a$) trims white space from end of string + a$ and stores result in b$. + b$ = TRIM(a$) trims white space from beginning and + end of string a$ and stores result in b$. * Added new Basic function SYS that calculates the - total amount of an element in all phases (solution, - equilibrium_phases, surfaces, exchangers, solid solutions, - and gas phase). KINETIC reactions are not included. - The function has two forms: (1) one element name as an - argument (variable names are user specified) + total amount of an element in all phases (solution, + equilibrium_phases, surfaces, exchangers, solid solutions, + and gas phase). KINETIC reactions are not included. + The function has two forms: (1) one element name as an + argument (variable names are user specified) - 10 t = SYS("As") + 10 t = SYS("As") - the function will return the total arsenic in the system. - (2) 5 argumens + the function will return the total arsenic in the system. + (2) 5 arguments - 10 t = SYS("As", count_species, names$, types$, moles) + 10 t = SYS("As", count_species, names$, types$, moles) - will return the total arsenic in the system to t; count_species-- - the number of species that contain arsenic, including - solution, equilibrium_phases, surfaces, exchangers, solid solutions, - and gas phase species; names$--a character array that has the - name of each species; type$--a character array that specifies the - type of phase for the species, aq, equi, surf, ex, s_s, gas, diff. - Diff refers to the amount of the element in the diffuse layer of - a surface when the explicit diffuse layer calculation is used; - moles--an array containing the number of moles of the element in - the species. The sum of moles(i) is equal to tot. + will return the total arsenic in the system to t; count_species-- + the number of species that contain arsenic, including + solution, equilibrium_phases, surfaces, exchangers, solid solutions, + and gas phase species; names$--a character array that has the + name of each species; type$--a character array that specifies the + type of phase for the species, aq, equi, surf, ex, s_s, gas, diff. + Diff refers to the amount of the element in the diffuse layer of + a surface when the explicit diffuse layer calculation is used; + moles--an array containing the number of moles of the element in + the species. The sum of moles(i) is equal to tot. - SYS has several special arguments for the form - SYS("arg", count, names$, types$, values) - arg is one of the options listed below. - count is a single numeric value and is the number of elements - in the following arrays. - name$ is an array of string values. - type$ is an array of string values. - values is an array of numeric values. + SYS has several special arguments for the form + SYS("arg", count, names$, types$, values) + arg is one of the options listed below. + count is a single numeric value and is the number of elements + in the following arrays. + name$ is an array of string values. + type$ is an array of string values. + values is an array of numeric values. - Values of arg: + Values of arg: - elt_name returns total number of moles of element in system. - count is the number of species for the element in - the system, including aqueous, exchange, surface, - equilibrium_phase, solid solution component, and - gas phase "species". - Arrays are filled for each "species"; values are moles. - "elements" returns total number of moles of dissolved elements other - than H and O. - count is number of elements, valence states, - exchangers, and surfaces. - Arrays are filled for each element and valence state, - type is "dis"; exchanger, type is "ex", - and surface, type is "surf". Values are moles. - "phases" returns maximum saturation index of all phases. - count is number of phases in system. - Arrays are filled for each phase; values are - saturation indexes. - "aq" returns sum of moles of all aqueous species. - count is number of aqueous species in system. - Arrays are filled with each aqueous species; - values are moles. - "ex" returns sum of moles of all exchange species. - count is number of exchange species in system. - Arrays are filled with each exchange species; - values are moles. - "surf" returns sum of moles of all surface species. - count is number of surface species in system. - Arrays are filled with each surface species; - values are moles. - "s_s" returns sum of moles of all solid solution components. - count is number of solid solution components in system. - Arrays are filled with each solid solution component; - values are moles. - "gas" returns sum of moles of all gas components. - count is number of gas components in system. - Arrays are filled with each gas component; - values are moles. + elt_name returns total number of moles of element in system. + count is the number of species for the element in + the system, including aqueous, exchange, surface, + equilibrium_phase, solid solution component, and + gas phase "species". + Arrays are filled for each "species"; values are moles. + "elements" returns total number of moles of dissolved elements other + than H and O. + count is number of elements, valence states, + exchangers, and surfaces. + Arrays are filled for each element and valence state, + type is "dis"; exchanger, type is "ex", + and surface, type is "surf". Values are moles. + "phases" returns maximum saturation index of all phases. + count is number of phases in system. + Arrays are filled for each phase; values are + saturation indexes. + "aq" returns sum of moles of all aqueous species. + count is number of aqueous species in system. + Arrays are filled with each aqueous species; + values are moles. + "ex" returns sum of moles of all exchange species. + count is number of exchange species in system. + Arrays are filled with each exchange species; + values are moles. + "surf" returns sum of moles of all surface species. + count is number of surface species in system. + Arrays are filled with each surface species; + values are moles. + "s_s" returns sum of moles of all solid solution components. + count is number of solid solution components in system. + Arrays are filled with each solid solution component; + values are moles. + "gas" returns sum of moles of all gas components. + count is number of gas components in system. + Arrays are filled with each gas component; + values are moles. * Added new Basic function, DESCRIPTION, that has the value - defined for the description field of the SOLUTION keyword line. + defined for the description field of the SOLUTION keyword line. * Added alternative ordinary differential equation solver - called CVODE, a set of C routines from the Lawrence - Livermore National Labs. CVODE is part of the SUNDIALS - package. CVODE is used in place of the Runge Kutta method - when "-cvode true" is used within a KINETICS data block. + called CVODE, a set of C routines from the Lawrence + Livermore National Labs. CVODE is part of the SUNDIALS + package. CVODE is used in place of the Runge Kutta method + when "-cvode true" is used within a KINETICS data block. - KINETICS - -cvode true + KINETICS + -cvode true ------------------------------------------------------------ Version 2.8: ------------------------------------------------------------ - No new features. + No new features. ------------------------------------------------------------ Version 2.7: ------------------------------------------------------------ Changed format of selected output file: - Removed quotations surrounding strings in headings. - Removed quotations surrounding strings in state variable. - All fields are 12 or 20 places depending on - -high_precision. - Headings are not truncated even if longer than - specified precision. - For isotopes, missing value is -9999.9 - Selected output is updated each simulation. - If a species or phase is defined - subsequent to the simulation where SELECTED_OUTPUT - was defined it will appear in the selected output - file in the simulation in which it is defined and - in subsequent simulations. + Removed quotations surrounding strings in headings. + Removed quotations surrounding strings in state variable. + All fields are 12 or 20 places depending on + -high_precision. + Headings are not truncated even if longer than + specified precision. + For isotopes, missing value is -9999.9 + Selected output is updated each simulation. + If a species or phase is defined + subsequent to the simulation where SELECTED_OUTPUT + was defined it will appear in the selected output + file in the simulation in which it is defined and + in subsequent simulations. Added strings for each file, which can be extracted from the - executable file with the "ident" command. + executable file with the "ident" command. Fixed null pointer for isotope_ratios if Basic routine - was undefined. + was undefined. Fixed problem in C++ if structure name is same as member name. - logk member of logk structure was renamed to log_k. + logk member of logk structure was renamed to log_k. Added identifier -add_constant to PHASES, EXCHANGE_SPECIES, - SOLUTION_SPECIES, and SURFACE_SPECIES. + SOLUTION_SPECIES, and SURFACE_SPECIES. - -add_constant -0.301 + -add_constant -0.301 - log K is augmented by the specified constant. + log K is augmented by the specified constant. Theory and implementation of isotopes in PHREEQC is documented in: @@ -5368,153 +5445,153 @@ Investigations Report 02-4172, 129 p. Added KEYWORDS: ISOTOPES - Element - -isotope isotope_name units standard_ratio - -total_is_major T/F (OPTION IS DISABLED!!) + Element + -isotope isotope_name units standard_ratio + -total_is_major T/F (OPTION IS DISABLED!!) CALCULATE_VALUES - Name - -start - Basic statements, must have SAVE - -end + Name + -start + Basic statements, must have SAVE + -end ISOTOPE_RATIOS (for printing) - Name=Calculate_values_name Isotope_name + Name=Calculate_values_name Isotope_name ISOTOPE_ALPHAS (for printing) - Name=Calculate_values_name Named_logk=named_expression_name + Name=Calculate_values_name Named_logk=named_expression_name Basic functions: - calc_value("calc_value_name") evaluates a definition of CALCULATE_VALUES - lk_named("name") log10(K) of definition in NAMED_EXPRESSIONS - lk_phase("name") log10(K) of definition in PHASES - lk_species("name") log10(K) of definition in (SOLUTION, EXCHANGE, SURFACE)_SPECIES - sum_gas("template","element") Sum of element in gases with specified template, moles. - Example: - template="{C,[13C],[14C]}{O,[18O]}2" includes all CO2 gases - sum_species("template","element") Sum of element in aqueous, exchange, and surface species with - specified template (moles) - sum_s_s("s_s_name","element") Sum of element in a specified solid solution (moles) + calc_value("calc_value_name") evaluates a definition of CALCULATE_VALUES + lk_named("name") log10(K) of definition in NAMED_EXPRESSIONS + lk_phase("name") log10(K) of definition in PHASES + lk_species("name") log10(K) of definition in (SOLUTION, EXCHANGE, SURFACE)_SPECIES + sum_gas("template","element") Sum of element in gases with specified template, moles. + Example: + template="{C,[13C],[14C]}{O,[18O]}2" includes all CO2 gases + sum_species("template","element") Sum of element in aqueous, exchange, and surface species with + specified template (moles) + sum_s_s("s_s_name","element") Sum of element in a specified solid solution (moles) PRINT keyword: - -initial_isotopes T/F - -isotope_ratios T/F - -isotope_alphas T/F - -censor_species 1e-8 # omit species from Distribution of Species if less than - # relative minimum of an element or element redox state - # total concentration + -initial_isotopes T/F + -isotope_ratios T/F + -isotope_alphas T/F + -censor_species 1e-8 # omit species from Distribution of Species if less than + # relative minimum of an element or element redox state + # total concentration SELECTED_OUTPUT keyword: - -calculate_values name1 name2 ... - -isotopes minor_isotope1 minor_isotope2 .... + -calculate_values name1 name2 ... + -isotopes minor_isotope1 minor_isotope2 .... Added functions LK_SPECIES, LK_NAMED, LK_PHASE for Basic - interpreter. LK_SPECIES("CaHCO3+") returns the - log k for the association reaction for the ion pair - CaHCO3+ at the current temperature. The log K is - for the reaction as defined in the database or - input file. Similarly, - LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)") returns the - value for the log K at the current temperature using - expressions defined in NAMED_LOG_K data block; - LK_PHASE("Calcite") returns the value of log K - for calcite at the current temperature for the - dissociation reaction defined in the database or - input file. Values are "log10" values. + interpreter. LK_SPECIES("CaHCO3+") returns the + log k for the association reaction for the ion pair + CaHCO3+ at the current temperature. The log K is + for the reaction as defined in the database or + input file. Similarly, + LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)") returns the + value for the log K at the current temperature using + expressions defined in NAMED_LOG_K data block; + LK_PHASE("Calcite") returns the value of log K + for calcite at the current temperature for the + dissociation reaction defined in the database or + input file. Values are "log10" values. Example for Basic program: - 10 PRINT "Log10 KCalcite: ", LK_PHASE("Calcite") - 20 PRINT "Log10 KCaHCO3+: ", LK_SPECIES("CaHCO3+") - 30 PRINT " 1000ln(alpha): ", LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)")*LOG(10)*1000 + 10 PRINT "Log10 KCalcite: ", LK_PHASE("Calcite") + 20 PRINT "Log10 KCaHCO3+: ", LK_SPECIES("CaHCO3+") + 30 PRINT " 1000ln(alpha): ", LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)")*LOG(10)*1000 NAMED_EXPRESSION--New keyword data block. - This data block was implemented to facilitate isotopic - calculations. It allows analytical expressions that - are functions of temperature to be defined. The purpose - is to separate the fractionation factors from the log - K, so that the fractionation factor or its temperature - dependence can be easily modified. The named expression - can be added to a log K for a species or phase by the - -add_logk identifier in SOLUTION_SPECIES - EXCHANGE_SPECIES, SURFACE_SPECIES, or PHASES data - block. Log K, Delta H, and analytical expressions for a - log K can be defined with identifiers -log_k, -delta_h, - and -analytical_expression as described in SOLUTION_SPECIES - in WRIR 99-4259. Fractionation factors are often defined - as 1000*ln(alpha). The identifier -ln_alpha1000 can be used - to enter data in this form. The analytical expression is the - same as defined in SOLUTION_SPECIES, but the result of the - expression is converted to log10(alpha) by dividing by - 1000*ln(10) before it is summed into log K values. + This data block was implemented to facilitate isotopic + calculations. It allows analytical expressions that + are functions of temperature to be defined. The purpose + is to separate the fractionation factors from the log + K, so that the fractionation factor or its temperature + dependence can be easily modified. The named expression + can be added to a log K for a species or phase by the + -add_logk identifier in SOLUTION_SPECIES + EXCHANGE_SPECIES, SURFACE_SPECIES, or PHASES data + block. Log K, Delta H, and analytical expressions for a + log K can be defined with identifiers -log_k, -delta_h, + and -analytical_expression as described in SOLUTION_SPECIES + in WRIR 99-4259. Fractionation factors are often defined + as 1000*ln(alpha). The identifier -ln_alpha1000 can be used + to enter data in this form. The analytical expression is the + same as defined in SOLUTION_SPECIES, but the result of the + expression is converted to log10(alpha) by dividing by + 1000*ln(10) before it is summed into log K values. NAMED_EXPRESSIONS - Log_K_calcite # CaCO3 + 2H3O+ = Ca+2 + 3H2O + CO2 - log_k 8.201 - delta_h -8.035 kcal - -analytic 292.29 0.015455 -24146.841 -94.16451 2248628.9 + Log_K_calcite # CaCO3 + 2H3O+ = Ca+2 + 3H2O + CO2 + log_k 8.201 + delta_h -8.035 kcal + -analytic 292.29 0.015455 -24146.841 -94.16451 2248628.9 - Log_alpha_18O_CO2(aq)/Calcite - -ln_alpha1000 3.8498 0.0 10.611e3 0.0 -1.8034e6 + Log_alpha_18O_CO2(aq)/Calcite + -ln_alpha1000 3.8498 0.0 10.611e3 0.0 -1.8034e6 - Log_alpha_13C_CO2(aq)/Calcite - -ln_alpha1000 2.72 0.0 0.0 0.0 -1.1877e6 + Log_alpha_13C_CO2(aq)/Calcite + -ln_alpha1000 2.72 0.0 0.0 0.0 -1.1877e6 ------------------------------------------------------------ Added identifier -add_logk to SOLUTION_SPECIES - EXCHANGE_SPECIES, SURFACE_SPECIES, and PHASES data - block. + EXCHANGE_SPECIES, SURFACE_SPECIES, and PHASES data + block. - Allows a named expression to be added to the definition - of the log K for a species or phase. In the following - example, the log K for the phase Ca[14C][18O]3 is summed from - four parts, one defined with the log_k identifier and the - other three parts from expressions defined in NAMED_EXPRESSIONS. - The named expression is multiplied by the coefficient at the - end of the line before it is summed into the log K. A missing - coefficient is 1.0 by default. + Allows a named expression to be added to the definition + of the log K for a species or phase. In the following + example, the log K for the phase Ca[14C][18O]3 is summed from + four parts, one defined with the log_k identifier and the + other three parts from expressions defined in NAMED_EXPRESSIONS. + The named expression is multiplied by the coefficient at the + end of the line before it is summed into the log K. A missing + coefficient is 1.0 by default. PHASES - Ca[13C][18O]3 - Ca[13C][18O]3 + 3CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + [13C]O2 - log_k 0.903089986991 # 3*log10(2) - -add_logk Log_K_calcite 1.0 - -add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0 - -add_logk Log_alpha_18O_CO2(aq)/Calcite 3.0 + Ca[13C][18O]3 + Ca[13C][18O]3 + 3CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + [13C]O2 + log_k 0.903089986991 # 3*log10(2) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 3.0 SOLUTION keyword: - At present, can only define isotopes in the units defined in ISOTOPES. + At present, can only define isotopes in the units defined in ISOTOPES. ------------------------------------------------------------ Version 2.6: ------------------------------------------------------------ - No new features. + No new features. ------------------------------------------------------------ Version 2.5: ------------------------------------------------------------ Added the capability to use square brackets to define an - "element" name. The brackets act like quotation marks - in that any character string can be used within the - brackets as an element name. For example, [Fe3], [13C], - and [N5] are now legal "element" names. All element - names without brackets must begin with a capital letter, - followed by zero or more lower case letters and underscores. + "element" name. The brackets act like quotation marks + in that any character string can be used within the + brackets as an element name. For example, [Fe3], [13C], + and [N5] are now legal "element" names. All element + names without brackets must begin with a capital letter, + followed by zero or more lower case letters and underscores. Added identifier -activity_water for a species in SOLUTION_SPECIES - data block. This identifier has been added for future updates - that will allow isotopic calculations. It is intended to be - used only for isotopic variations of H2O, like D2O or - H2[O18]. It forces the activity coefficient for the - species to be activity(water)/55.5. This effectively sets - the activity of the species to the mole fraction in - solution. + data block. This identifier has been added for future updates + that will allow isotopic calculations. It is intended to be + used only for isotopic variations of H2O, like D2O or + H2[O18]. It forces the activity coefficient for the + species to be activity(water)/55.5. This effectively sets + the activity of the species to the mole fraction in + solution. Added identifier -bad_step_max to KINETICS data block. - An integer following -bad_step_max gives the maximum number - of times a rate integration may fail before execution of the - program is terminated. Default is 500. + An integer following -bad_step_max gives the maximum number + of times a rate integration may fail before execution of the + program is terminated. Default is 500. ------------------------------------------------------------ Version 2.4: @@ -5523,120 +5600,120 @@ Version 2.4: ------------------------------------------------------------ Added identifier -warnings to PRINT keyword. - An integer following -warnings gives the maximum number - of warnings to print into the output file. A negative - number allows all warnings to be printed. + An integer following -warnings gives the maximum number + of warnings to print into the output file. A negative + number allows all warnings to be printed. - Example: -warnings 20 + Example: -warnings 20 ------------------------------------------------------------ Changed the results of the function CELL_NO in Basic programs. - Function cell_no in Basic now prints a number equivalent - to -solution in SELECTED_OUTPUT data block. It gives the - solution number for initial solution calculations and the - solution being used in batch reaction calculations. - Result is the same as previous versions for ADVECTION or - TRANSPORT calculations. + Function cell_no in Basic now prints a number equivalent + to -solution in SELECTED_OUTPUT data block. It gives the + solution number for initial solution calculations and the + solution being used in batch reaction calculations. + Result is the same as previous versions for ADVECTION or + TRANSPORT calculations. ------------------------------------------------------------ Version 2.3: ------------------------------------------------------------ DATABASE--New keyword data block - It must be the first keyword in the input file. - The character string following the keyword is - the pathname for the database file to be used - in the calculation. The file that is specified - takes precedence over any default database - name, including environmental variable - PHREEQC_DATABASE and command line arguments. + It must be the first keyword in the input file. + The character string following the keyword is + the pathname for the database file to be used + in the calculation. The file that is specified + takes precedence over any default database + name, including environmental variable + PHREEQC_DATABASE and command line arguments. LLNL_AQUEOUS_MODEL_PARAMETERS--New keyword data block - Added new keyword to make aqueous model similar to - EQ3/6 and Geochemists Workbench when using - llnl.dat as the database file. Values - of Debye-Hückel a and b and bdot (ionic strength - coefficient) are read at fixed temperatures. - Linear interpolation occurs between temperatures. + Added new keyword to make aqueous model similar to + EQ3/6 and Geochemists Workbench when using + llnl.dat as the database file. Values + of Debye-Hückel a and b and bdot (ionic strength + coefficient) are read at fixed temperatures. + Linear interpolation occurs between temperatures. - New options for SOLUTION_SPECIES are - -llnl_gamma a , where a is the ion-size parameter. - -co2_llnl_gamma , indicates the temperature dependent - function for the bdot term given in - -co2_coefs of LLNL_AQUEOUS_MODEL_PARAMETERS - will be used. Applies to uncharged - species only. + New options for SOLUTION_SPECIES are + -llnl_gamma a , where a is the ion-size parameter. + -co2_llnl_gamma , indicates the temperature dependent + function for the bdot term given in + -co2_coefs of LLNL_AQUEOUS_MODEL_PARAMETERS + will be used. Applies to uncharged + species only. LLNL_AQUEOUS_MODEL_PARAMETERS -temperatures - 0.0100 25.0000 60.0000 100.0000 - 150.0000 200.0000 250.0000 300.0000 + 0.0100 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 #debye huckel a (adh) -dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 #debye huckel b (bdh) -dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 -bdot - 0.0394 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0.0000 + 0.0394 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 #cco2 (coefficients for the Drummond (1981) polynomial) -co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 - -0.001606 + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 ------------------------------------------------------------ Added function SURF to Basic. - SURF("element", "surface") gives the amount of element - sorbed on "surface". "surface" should be the surface - name, not the surface-site name (that is, no underscore). + SURF("element", "surface") gives the amount of element + sorbed on "surface". "surface" should be the surface + name, not the surface-site name (that is, no underscore). ------------------------------------------------------------ Allow decimals in definition of secondary master species. - Some redox states do not average to integers, - for convenience in identifying them, decimal numbers - may be used within the parentheses that define the - redox state, example S(0.3) could be used in the - MASTER_SPECIES data block for the valence state of - aqueous species S6-2. + Some redox states do not average to integers, + for convenience in identifying them, decimal numbers + may be used within the parentheses that define the + redox state, example S(0.3) could be used in the + MASTER_SPECIES data block for the valence state of + aqueous species S6-2. ------------------------------------------------------------ Eliminate echo of input file in PRINT data block. - -echo_input T/F turns echoing on and off. - Default is true, initial value is true. - + -echo_input T/F turns echoing on and off. + Default is true, initial value is true. + ------------------------------------------------------------ Added option for an equilibrium-phase to dissolve only. - "dis" is added at the end of a line defining an equilibrium- - phase. No data fields may be omitted. Should not - be used when adding an alternative reaction. - Example: - EQUILIBRIUM_PHASES - Dolomite 0.0 0.001 dis + "dis" is added at the end of a line defining an equilibrium- + phase. No data fields may be omitted. Should not + be used when adding an alternative reaction. + Example: + EQUILIBRIUM_PHASES + Dolomite 0.0 0.001 dis ------------------------------------------------------------ Version 2.2: ------------------------------------------------------------ Added function EDL to Basic. - EDL("element", "surface") gives the amount of - element in the diffuse layer for "surface", not - including sorbed species. "surface" should be - the surface name, not the surface-site name - (that is, no underscore). + EDL("element", "surface") gives the amount of + element in the diffuse layer for "surface", not + including sorbed species. "surface" should be + the surface name, not the surface-site name + (that is, no underscore). - Special values for "element" include: - "charge" - gives surface charge, equivalents. - "sigma" - surface charge density, C/m**2. - "psi" - potential at the surface, Volts. - "water" - mass of water in the diffuse layer, kg. + Special values for "element" include: + "charge" - gives surface charge, equivalents. + "sigma" - surface charge density, C/m**2. + "psi" - potential at the surface, Volts. + "water" - mass of water in the diffuse layer, kg. ------------------------------------------------------------ End of Features not documented in WRIR 99-4259. @@ -5653,1544 +5730,1544 @@ End of Features not documented in WRIR 99-4259. ------------------------------------------------------------ Version @PHREEQC_VER@: @PHREEQC_DATE@ ------------------------------------------------------------ - -------- - svn 5570 - -------- - In SELECTED_OUTPUT; -totals, a redox state defined - with a "+" sign, such as Fe(+3), was not recognized - ("Fe(3)" worked correctly). Now Fe(+3) is - synonymous with Fe(3). - + -------- + svn 5570 + -------- + In SELECTED_OUTPUT; -totals, a redox state defined + with a "+" sign, such as Fe(+3), was not recognized + ("Fe(3)" worked correctly). Now Fe(+3) is + synonymous with Fe(3). + ------------------------------------------------------------ Version 2.18.0: April 9, 2011 ------------------------------------------------------------ - -------- - svn 5212 - -------- - Subscript error in solver (ineq) when reseting deltas - after optimization failed. - - -------- - svn 4996 - -------- - Had conversion conversion to Kelvin as 273.16 in Basic - function TK, should be 273.15. - - -------- - svn 4955 - -------- - Changed O2(g) constant in Amm.dat and iso.dat to - definition from llnl.dat. - - -------- - svn 4954 - -------- - Added two more parameter sets in series of attempts - to converge: tolerance/100 and tolerance/1000. - - -------- - svn 4943 - -------- - Added separate As(3) in sit.dat. - - -------- - svn 4854 - -------- - Added two additional convergence parameter sets: - ineq_tol/100 and ineq_tol/1000. - - -------- - svn 4840 - -------- - Added missing -dw parameters to MgCO3, MgHCO3, and - MgSO4 aqueous species in phreeqc.dat. - + -------- + svn 5212 + -------- + Subscript error in solver (ineq) when resetting deltas + after optimization failed. + + -------- + svn 4996 + -------- + Had conversion conversion to Kelvin as 273.16 in Basic + function TK, should be 273.15. + + -------- + svn 4955 + -------- + Changed O2(g) constant in Amm.dat and iso.dat to + definition from llnl.dat. + + -------- + svn 4954 + -------- + Added two more parameter sets in series of attempts + to converge: tolerance/100 and tolerance/1000. + + -------- + svn 4943 + -------- + Added separate As(3) in sit.dat. + + -------- + svn 4854 + -------- + Added two additional convergence parameter sets: + ineq_tol/100 and ineq_tol/1000. + + -------- + svn 4840 + -------- + Added missing -dw parameters to MgCO3, MgHCO3, and + MgSO4 aqueous species in phreeqc.dat. + ------------------------------------------------------------ Version 2.17.5: September 7, 2010 ------------------------------------------------------------ - -------- - svn 4793 - -------- + -------- + svn 4793 + -------- Revised fix for exponential of negative number in Basic. Error message for negative number raised to a fractional power. - + ------------------------------------------------------------ Version 2.17.4: September 2, 2010 ------------------------------------------------------------ - -------- - svn 4771 - -------- - Added synonyms to TOTMOLE: TOTMOL, TOTMOLES - Fixed bug with negative exponential in basic, - for example -0.006^0.9 + -------- + svn 4771 + -------- + Added synonyms to TOTMOLE: TOTMOL, TOTMOLES + Fixed bug with negative exponential in basic, + for example -0.006^0.9 ------------------------------------------------------------ Version 2.17.3: August 12, 2010 ------------------------------------------------------------ - -------- - svn 4727 - -------- - Increased maximum iterations in cl1 solver. One test - case failed after new compiler was installed. - - -------- - svn 4700 - -------- - Initialized (nearly) all variables in class. - - -------- - svn 4697 - -------- - Fixed bug with second PITZER data block, parameters - were not updated if temperature was not changed. - - -------- - svn 4698 - -------- - Modified PHRQ_malloc and PHRQ_free logic. These routines - are used in almost all cases. + -------- + svn 4727 + -------- + Increased maximum iterations in cl1 solver. One test + case failed after new compiler was installed. + + -------- + svn 4700 + -------- + Initialized (nearly) all variables in class. + + -------- + svn 4697 + -------- + Fixed bug with second PITZER data block, parameters + were not updated if temperature was not changed. + + -------- + svn 4698 + -------- + Modified PHRQ_malloc and PHRQ_free logic. These routines + are used in almost all cases. - -------- - svn 4694 - -------- - Initialized variables for V_M structure, rxn->dz (for CD_MUSIC), - Fixed problem where definitions in second SIT data block were - not added to model. - - -------- - svn 4677 - -------- - Renamed all variables that "shadowed" class variables. + -------- + svn 4694 + -------- + Initialized variables for V_M structure, rxn->dz (for CD_MUSIC), + Fixed problem where definitions in second SIT data block were + not added to model. + + -------- + svn 4677 + -------- + Renamed all variables that "shadowed" class variables. - -------- - svn 4643 - -------- - Made isfinite a macro. - - -------- - svn 4539 - -------- - Fixed bug with long file names in inverse modeling files - netpath.fil or model.fil. - - -------- - svn 4490 - -------- + -------- + svn 4643 + -------- + Made isfinite a macro. + + -------- + svn 4539 + -------- + Fixed bug with long file names in inverse modeling files + netpath.fil or model.fil. + + -------- + svn 4490 + -------- Redox had never been enabled for the SIT formulation. Added the switch to include the hydrogen balance - equation for SIT. + equation for SIT. - -------- - svn 4458 - -------- - Tweaked the convergence parameters for Pitzer log - gamma unknowns. Set a maximum step size for these - unknowns. Also changed usage of internal flags - for Pitzer calculations related to initial solution - calculations. Corrected print of Gamma iterations. - - -------- - svn 4399 - -------- - Error in PHRQ_calloc. Size of allocated block was - not set. Under some situations, could cause serious - errors and a crash. - - -------- - svn 4376 - -------- - Error in logic for removing unstable phases for Pitzer - and SIT. - - -------- - svn 4233 - -------- - Removed duplicate parameter for Na+ -- Cl- in sit.dat. - Value of 0.03 was entered erroneously for both Na/Cl and Cl/Na. - + -------- + svn 4458 + -------- + Tweaked the convergence parameters for Pitzer log + gamma unknowns. Set a maximum step size for these + unknowns. Also changed usage of internal flags + for Pitzer calculations related to initial solution + calculations. Corrected print of Gamma iterations. + + -------- + svn 4399 + -------- + Error in PHRQ_calloc. Size of allocated block was + not set. Under some situations, could cause serious + errors and a crash. + + -------- + svn 4376 + -------- + Error in logic for removing unstable phases for Pitzer + and SIT. + + -------- + svn 4233 + -------- + Removed duplicate parameter for Na+ -- Cl- in sit.dat. + Value of 0.03 was entered erroneously for both Na/Cl and Cl/Na. + ------------------------------------------------------------ Version 2.17.0: February 25, 2010 ------------------------------------------------------------ - -------- - svn 4115 - -------- - Fixed bugs with unititialized strings in Basic, which - caused an error in renumbering with PhreeqcI. Tested - most Basic functions. Fixed bugs with LG and GAMMA - functions, which did not return the correct values - for H+. GET_POR now returns 0 if it is not a TRANSPORT - calculation. + -------- + svn 4115 + -------- + Fixed bugs with uninitialized strings in Basic, which + caused an error in renumbering with PhreeqcI. Tested + most Basic functions. Fixed bugs with LG and GAMMA + functions, which did not return the correct values + for H+. GET_POR now returns 0 if it is not a TRANSPORT + calculation. - -------- - svn 4066 - -------- - Fixed bug with SIT calculations (and Pitzer). The - number of solver iterations was too few (200). With - SIT and Pitzer, each species has an unknown, so the - number of unknowns is large for a system with many - elements. Now set the maximum iterations to be - equal to the number of unknows plus the number of - equations/inequalities. + -------- + svn 4066 + -------- + Fixed bug with SIT calculations (and Pitzer). The + number of solver iterations was too few (200). With + SIT and Pitzer, each species has an unknown, so the + number of unknowns is large for a system with many + elements. Now set the maximum iterations to be + equal to the number of unknowns plus the number of + equations/inequalities. - -------- - svn 4023 - -------- - Trapped error when -mole_balance option was used in - SOLUTION_SPECIES and one of the stated elements was - not defined. - - -------- - svn 4022 - -------- - Redefined CN- and SCN- to be new elements Cyanide and - thiocyanate in llnl.dat. Former definitions were not - useful because cyanide and thiocyanate were never - stable and defining a master species as CN- caused - problems with mole balances, appearing in solutions - without any carbon. - - -------- - svn 3901 - -------- - Error with equations that included (s) or (g). The - equation and log K were correct only for the simulation - when initially read. Now equations an log Ks are correct - for all simulations. Calculates saturation index from - the equation after (s) and (g) are eliminated. - - - -------- - svn 3695 - -------- - For transport calculations, fixed step_fraction when - nmix == 1 and ishift == 0. - - -------- - svn 3684 - -------- - Added more precision in writing dump file fields. - - Multiple REACTIONS were not sorted correctly. Added sort - routine to tidy.c. + -------- + svn 4023 + -------- + Trapped error when -mole_balance option was used in + SOLUTION_SPECIES and one of the stated elements was + not defined. + + -------- + svn 4022 + -------- + Redefined CN- and SCN- to be new elements Cyanide and + thiocyanate in llnl.dat. Former definitions were not + useful because cyanide and thiocyanate were never + stable and defining a master species as CN- caused + problems with mole balances, appearing in solutions + without any carbon. + + -------- + svn 3901 + -------- + Error with equations that included (s) or (g). The + equation and log K were correct only for the simulation + when initially read. Now equations an log Ks are correct + for all simulations. Calculates saturation index from + the equation after (s) and (g) are eliminated. + + + -------- + svn 3695 + -------- + For transport calculations, fixed step_fraction when + nmix == 1 and ishift == 0. + + -------- + svn 3684 + -------- + Added more precision in writing dump file fields. + + Multiple REACTIONS were not sorted correctly. Added sort + routine to tidy.c. - -------- - svn 3640 - -------- - Print correct temperature for gas phase dump. - - Correct total moles of exchanger for function sys("X"). - - -------- - svn 3568 - -------- - minteq.dat: Changing log K of gypsum to minteq version - 4 value (-4.61). Old value (-4.848) is too stable. + -------- + svn 3640 + -------- + Print correct temperature for gas phase dump. + + Correct total moles of exchanger for function sys("X"). + + -------- + svn 3568 + -------- + minteq.dat: Changing log K of gypsum to minteq version + 4 value (-4.61). Old value (-4.848) is too stable. - -------- - svn 3483 - -------- - Alkalinity is now printed to the selected output file - when the Alkalinity is used with -totals. - - SELECTED_OUTPUT; -totals Alkalinity - - Modified numerical method to attempt to produce a numerical - solution when complexes are extremely strong. llnl.dat As and F - complexes caused PHREEQC to fail on an initial solution - calculation. The terms of the As and F mass balance equations - were identical to machine precision. One unknown log activity - was adjusted but the other was not. Now attempts an adjustment - for the unadjusted log activity. - + -------- + svn 3483 + -------- + Alkalinity is now printed to the selected output file + when the Alkalinity is used with -totals. + + SELECTED_OUTPUT; -totals Alkalinity + + Modified numerical method to attempt to produce a numerical + solution when complexes are extremely strong. llnl.dat As and F + complexes caused PHREEQC to fail on an initial solution + calculation. The terms of the As and F mass balance equations + were identical to machine precision. One unknown log activity + was adjusted but the other was not. Now attempts an adjustment + for the unadjusted log activity. + - -------- - svn 3463 - -------- - Modified handling of not-a-number in places that - affected the adjustment of log activities (reset and - revise guesses). Uses isfinite function that is available - on Linux and is ifdef'd in global.h for Visual Studio. - The NaN problem occurred rarely and was related to - bad results from the solver and when poor estimates were - available in revise_guesses. Also insured that log activity - for new master species was well defined in switch_bases. + -------- + svn 3463 + -------- + Modified handling of not-a-number in places that + affected the adjustment of log activities (reset and + revise guesses). Uses isfinite function that is available + on Linux and is ifdef'd in global.h for Visual Studio. + The NaN problem occurred rarely and was related to + bad results from the solver and when poor estimates were + available in revise_guesses. Also insured that log activity + for new master species was well defined in switch_bases. - -------- - svn 3446 - -------- - Fixed errors in casting for long double version. + -------- + svn 3446 + -------- + Fixed errors in casting for long double version. - -------- - svn 3440 - -------- - Adjusted numerical calculation to avoid extremely large - calculated specific conductances in high ionic strength - waters. + -------- + svn 3440 + -------- + Adjusted numerical calculation to avoid extremely large + calculated specific conductances in high ionic strength + waters. - -------- - svn 3433 - -------- - -dw and -millero added to phreeqc.dat, which allows - calculation of specific conductance and density. - phreeqd.dat is now redundant and removed from distribution. + -------- + svn 3433 + -------- + -dw and -millero added to phreeqc.dat, which allows + calculation of specific conductance and density. + phreeqd.dat is now redundant and removed from distribution. - -------- - svn 3425 - -------- - Added error message to require -multi_d for transport of - surfaces. + -------- + svn 3425 + -------- + Added error message to require -multi_d for transport of + surfaces. - -------- - svn 3424 - -------- - Checked for misspellings in EXCHANGE definitions, which - previously caused crash. + -------- + svn 3424 + -------- + Checked for misspellings in EXCHANGE definitions, which + previously caused crash. - -------- - svn 3423 - -------- - -dw and -millero added to pitzer.dat, which allows - calculation of specific conductance and density. + -------- + svn 3423 + -------- + -dw and -millero added to pitzer.dat, which allows + calculation of specific conductance and density. - -------- - svn 3292 - -------- - Removed redundant warnings related to transport of exchanger - and surface. + -------- + svn 3292 + -------- + Removed redundant warnings related to transport of exchanger + and surface. - -------- - svn 3287 - -------- - Fixed error in CD_MUSIC surface complexation model. - If reaction equation for a surface species was not - written with the primary surface species, the calculation - was incorrect. The logic to accumulate the change in - charges on the planes was erroneously not included when - rewriting the equations to the master species. + -------- + svn 3287 + -------- + Fixed error in CD_MUSIC surface complexation model. + If reaction equation for a surface species was not + written with the primary surface species, the calculation + was incorrect. The logic to accumulate the change in + charges on the planes was erroneously not included when + rewriting the equations to the master species. - -------- - svn 3247 - -------- - Revised donnan layer calculation with CD_MUSIC. Fixed - a bug related to moles versus concentration and stream - lined calculation. Minor differences in relevant test - cases. - - -------- - svn 3207 - -------- - Modifications to convergence criteria for surfaces - related to minerals, when moles of mineral is near - zero (<= 1e-14). + -------- + svn 3247 + -------- + Revised donnan layer calculation with CD_MUSIC. Fixed + a bug related to moles versus concentration and stream + lined calculation. Minor differences in relevant test + cases. + + -------- + svn 3207 + -------- + Modifications to convergence criteria for surfaces + related to minerals, when moles of mineral is near + zero (<= 1e-14). - -------- - svn 3100 - -------- - Error when multiple surfaces were used. Sometimes the - surface area from one surface was used for another. - Results were probably incorrect if the surfaces were - not in alphabetical order in their definition in - SURFACE. + -------- + svn 3100 + -------- + Error when multiple surfaces were used. Sometimes the + surface area from one surface was used for another. + Results were probably incorrect if the surfaces were + not in alphabetical order in their definition in + SURFACE. - -------- - svn 2711 - -------- - Cleaned up compiler warnings for functions called - with constant strings. + -------- + svn 2711 + -------- + Cleaned up compiler warnings for functions called + with constant strings. ------------------------------------------------------------ Version 2.15.0: February 5, 2008 ------------------------------------------------------------ - -------- - svn 2386 - -------- - Fixed bug for SELECTED_OUTPUT; -activities H2O. The - resulting value was -30; now produces the correct - result. + -------- + svn 2386 + -------- + Fixed bug for SELECTED_OUTPUT; -activities H2O. The + resulting value was -30; now produces the correct + result. ------------------------------------------------------------ Version 2.14.3: November 17, 2007 ------------------------------------------------------------ - -------- - svn 2386 - -------- - Fixed bug in routine find_Jstag. Incorrect index (cell_no) - caused segmentation violation in rare instances. + -------- + svn 2386 + -------- + Fixed bug in routine find_Jstag. Incorrect index (cell_no) + caused segmentation violation in rare instances. - -------- - svn 2312 - -------- - Added new option to PITZER datablock, use_etheta t/f. + -------- + svn 2312 + -------- + Added new option to PITZER datablock, use_etheta t/f. - -------- - svn 2279 - -------- - Error lost 200 moles of mineral. Should only be a problem - in some cases where moles of mineral is greater than 200. + -------- + svn 2279 + -------- + Error lost 200 moles of mineral. Should only be a problem + in some cases where moles of mineral is greater than 200. - -------- - svn 2270 - -------- - Added additional parameters Pitzer activity formulation for - neutral species, MU and ETA. + -------- + svn 2270 + -------- + Added additional parameters Pitzer activity formulation for + neutral species, MU and ETA. - -------- - svn 2269 - -------- - Fixed buffer overrun in SOLUTION_SPREAD when pasting. + -------- + svn 2269 + -------- + Fixed buffer overrun in SOLUTION_SPREAD when pasting. - -------- - svn 2268 - -------- - Fixed error in prep.c where realloc was called instead - of PHRQ_realloc, which eliminated a memory leak. + -------- + svn 2268 + -------- + Fixed error in prep.c where realloc was called instead + of PHRQ_realloc, which eliminated a memory leak. ------------------------------------------------------------ Version 2.14.2: September 17, 2007 ------------------------------------------------------------ - - -------- - svn 2267 - -------- - Fixed logic of memory checking for PhreeqcI. This serious - bug makes versions 2.14.0 and 2.14.1 unusable. + + -------- + svn 2267 + -------- + Fixed logic of memory checking for PhreeqcI. This serious + bug makes versions 2.14.0 and 2.14.1 unusable. ------------------------------------------------------------ Version 2.14.1: September 5, 2007 ------------------------------------------------------------ - -------- - svn 2219 - -------- - Updated transport.c to adjust transport in diffuse - layer to be charge balanced for MCD calculation. + -------- + svn 2219 + -------- + Updated transport.c to adjust transport in diffuse + layer to be charge balanced for MCD calculation. ------------------------------------------------------------ Version 2.14.0: August 30, 2007 ------------------------------------------------------------ - ------------- - svn 2203-2204 - ------------- - Revised logic for using phqalloc memory checker. Compiler - option USE_PHRQ_ALLOC now turns on memory checker. If - USE_PHRQ_ALLOC is defined and NDEBUG is not defined, file name - and line number are also used in memory checking. Model.c - now uses same compile options as all other files. + ------------- + svn 2203-2204 + ------------- + Revised logic for using phqalloc memory checker. Compiler + option USE_PHRQ_ALLOC now turns on memory checker. If + USE_PHRQ_ALLOC is defined and NDEBUG is not defined, file name + and line number are also used in memory checking. Model.c + now uses same compile options as all other files. - -------- - svn 2199 - -------- - Initialized variables that caused problems when rerunning - simulations in PfW and PhreeqcI. + -------- + svn 2199 + -------- + Initialized variables that caused problems when rerunning + simulations in PfW and PhreeqcI. - -------- - svn 2138 - -------- - Fixed bugs in MCD calculation related to saving solutions - after initialization. + -------- + svn 2138 + -------- + Fixed bugs in MCD calculation related to saving solutions + after initialization. - -------- - svn 2055 - -------- - Profiled and optimized of code. Automatic string in Basic - factor saves many mallocs. Reordered to minimize call to - strcmp_nocase in basicsubs.c and xsolution_save. Minimized - mallocs for solver. + -------- + svn 2055 + -------- + Profiled and optimized of code. Automatic string in Basic + factor saves many mallocs. Reordered to minimize call to + strcmp_nocase in basicsubs.c and xsolution_save. Minimized + mallocs for solver. - -------- - svn 2051 - -------- - Fixed bugs in MCD calculation. + -------- + svn 2051 + -------- + Fixed bugs in MCD calculation. - -------- - svn 2040 - -------- - Fixed warnings for type-punned with new gcc. + -------- + svn 2040 + -------- + Fixed warnings for type-punned with new gcc. - Reverted to 2.12 for infilling solutions for transport. - Only solutions are used, not additional reactants for solution - 0 and n+1. + Reverted to 2.12 for infilling solutions for transport. + Only solutions are used, not additional reactants for solution + 0 and n+1. - Added digits to printout of REACTION stoichiometry. + Added digits to printout of REACTION stoichiometry. - -------- - svn 1852 - -------- - Fixed error in CDMUSIC surface related to a phase. - Stoichiometry of H was calculated incorrectly. + -------- + svn 1852 + -------- + Fixed error in CDMUSIC surface related to a phase. + Stoichiometry of H was calculated incorrectly. - -------- - svn 1837 - -------- - Initialize flag for MCD calculation. PhreeqcI would - do MCD calculation after TRANSPORT was redefined not - to do MCD calculation. + -------- + svn 1837 + -------- + Initialize flag for MCD calculation. PhreeqcI would + do MCD calculation after TRANSPORT was redefined not + to do MCD calculation. ------------------------------------------------------------ Version 2.13.2: February 1, 2007 ------------------------------------------------------------ - -------- - svn 1700 - -------- - Fixed bug with redox elements in multi_diffusion - stagnant zones. + -------- + svn 1700 + -------- + Fixed bug with redox elements in multi_diffusion + stagnant zones. - -------- - svn 1683 - -------- - Worked on convergence problems when optimizer fails to - find a solution. Censored values greater than 1e8. + -------- + svn 1683 + -------- + Worked on convergence problems when optimizer fails to + find a solution. Censored values greater than 1e8. - -------- - svn 1637 - -------- - Fixed bug with dissolve only in ADVECTION calculations. + -------- + svn 1637 + -------- + Fixed bug with dissolve only in ADVECTION calculations. - -------- - svn 1629 - -------- - Fixed bug with redox elements in multi_diffusions. Added - Phreeqc For Windows changes from 2.13.1. + -------- + svn 1629 + -------- + Fixed bug with redox elements in multi_diffusions. Added + Phreeqc For Windows changes from 2.13.1. ------------------------------------------------------------ Version 2.13.1: January 16, 2007 ------------------------------------------------------------ - -------- - svn 1600 - -------- - Fixed logic error that required rebuilding aqueous model - when not necessary. Now runs faster (sometimes 3X) than - version 2.13.0. + -------- + svn 1600 + -------- + Fixed logic error that required rebuilding aqueous model + when not necessary. Now runs faster (sometimes 3X) than + version 2.13.0. - -------- - svn 1590 - -------- - Removed porosity from one statement to eliminate oscillations - in multicomponent diffusion calculation. + -------- + svn 1590 + -------- + Removed porosity from one statement to eliminate oscillations + in multicomponent diffusion calculation. - -------- - svn 1558 - -------- - Dissolve-only option did not work correctly for stagnant cells - in TRANSPORT calculations. The moles of equilibrium phases, - kinetics, gas_phase, and solid solutions were not initialized - at the beginning of each transport step. Thus, the printed values - for delta moles for the step in the output and punch file were - incorrect for stagnant-zone cells. "Dissolve only" was - always tested relative to the number of moles initially in the - cells, not the amount remaining at a given time step. + -------- + svn 1558 + -------- + Dissolve-only option did not work correctly for stagnant cells + in TRANSPORT calculations. The moles of equilibrium phases, + kinetics, gas_phase, and solid solutions were not initialized + at the beginning of each transport step. Thus, the printed values + for delta moles for the step in the output and punch file were + incorrect for stagnant-zone cells. "Dissolve only" was + always tested relative to the number of moles initially in the + cells, not the amount remaining at a given time step. - -------- - svn 1485 - -------- - Pitzer version with gas_phase did not work. Added - gas_phase and cd_music to numerical derivative routine. + -------- + svn 1485 + -------- + Pitzer version with gas_phase did not work. Added + gas_phase and cd_music to numerical derivative routine. - svn 1368: (1) Added multicomponent diffusion in transport and - SOLUTION_SPECIES. (2) Added BASIC functions to obtain and - modify the porosity in a cell. (3) Aded mobile surface and Donnan - option in SURFACE. (4) Added special BASIC function to change - the diffusion coefficient of a SURFACE, and hence to - change the status from mobile to immobile or immobile to - mobile. + svn 1368: (1) Added multicomponent diffusion in transport and + SOLUTION_SPECIES. (2) Added BASIC functions to obtain and + modify the porosity in a cell. (3) Added mobile surface and Donnan + option in SURFACE. (4) Added special BASIC function to change + the diffusion coefficient of a SURFACE, and hence to + change the status from mobile to immobile or immobile to + mobile. - svn 1337: Added -add_logk to NAMED_EXPRESSIONS keyword. + svn 1337: Added -add_logk to NAMED_EXPRESSIONS keyword. - svn 1306: Revised printing of distribution of species, - pure phase assemblages, and solid solutions to use - longer fields for names. More revisions to logic - for using gases and solids in equations for phases. - Revised logic for solid solutions with small (1e-25) amounts - of component. + svn 1306: Revised printing of distribution of species, + pure phase assemblages, and solid solutions to use + longer fields for names. More revisions to logic + for using gases and solids in equations for phases. + Revised logic for solid solutions with small (1e-25) amounts + of component. - svn 1282: Fixed bug when gas phase had no gas components. - Looked the same as not having a gas phase at all. + svn 1282: Fixed bug when gas phase had no gas components. + Looked the same as not having a gas phase at all. - svn 1245: Enabled redox in Pitzer model with option in - PITZER keyword. Typically, the option will be included - in the pitzer database file. + svn 1245: Enabled redox in Pitzer model with option in + PITZER keyword. Typically, the option will be included + in the pitzer database file. PITZER - -redox TRUE + -redox TRUE - The default database for the Pitzer model does not contain - any redox definitions and the default value for the option - is FALSE. At a minimum, species O2 and H2 must be defined - in the database or input file to allow redox calculations. + The default database for the Pitzer model does not contain + any redox definitions and the default value for the option + is FALSE. At a minimum, species O2 and H2 must be defined + in the database or input file to allow redox calculations. - svn 1179: New option (-sites_units density) allows alternative - units (sites/nm^2) for definition of number of sites for a - surface. This approach requires better consistency among the - parameters as both the number of sites and the surface area - are based on the mass. It makes more sense than the default, - which requires the number of sites (first numeric item in a - line) to be defined in units of moles, independently of the - number of grams of sorbent. + svn 1179: New option (-sites_units density) allows alternative + units (sites/nm^2) for definition of number of sites for a + surface. This approach requires better consistency among the + parameters as both the number of sites and the surface area + are based on the mass. It makes more sense than the default, + which requires the number of sites (first numeric item in a + line) to be defined in units of moles, independently of the + number of grams of sorbent. SURFACE 1 - -sites DENSITY - SurfOH 2.6 600. 1.0 - SurfaOH 2.6 30. 2.0 + -sites DENSITY + SurfOH 2.6 600. 1.0 + SurfaOH 2.6 30. 2.0 - In this example, Surf has a site density of 2.6 sites per - nanometer squared, a specific area of 600 meters squared per - gram, and a mass of 1 gram. Surfa has a site density of 2.6 - sites per nanometer squared, a specific area of 30 meters - squared per gram, and mass of 2 grams. + In this example, Surf has a site density of 2.6 sites per + nanometer squared, a specific area of 600 meters squared per + gram, and a mass of 1 gram. Surfa has a site density of 2.6 + sites per nanometer squared, a specific area of 30 meters + squared per gram, and mass of 2 grams. - svn 1128: Fixed bug with value of time printed to selected - output file when using cvode. Value printed was an - intermediate integration time step, not time at end - of integration. - - svn 1096: Allows solids and gases in the equations for - PHASES. This capability simplifies the definitions for - gas and solid isotopic components. Solids must be identified - with "(s)" and gases with "(g)". The first entity on the left- - hand-side of the equation must be the stoichiometric formula - of the solid of gas component being defined, optionally with - (g) or (s). In turn gases and solids included in the equation - must be defined with reactions that ultimately allow the - defined species (C[18O]2(g) in this case) in terms of aqueous - species. + svn 1128: Fixed bug with value of time printed to selected + output file when using cvode. Value printed was an + intermediate integration time step, not time at end + of integration. + + svn 1096: Allows solids and gases in the equations for + PHASES. This capability simplifies the definitions for + gas and solid isotopic components. Solids must be identified + with "(s)" and gases with "(g)". The first entity on the left- + hand-side of the equation must be the stoichiometric formula + of the solid of gas component being defined, optionally with + (g) or (s). In turn gases and solids included in the equation + must be defined with reactions that ultimately allow the + defined species (C[18O]2(g) in this case) in terms of aqueous + species. C[18O]2(g) - C[18O]2(g) + CO2(g) = 2CO[18O](g) - log_k 0.602059991327962396 # log10(4) + C[18O]2(g) + CO2(g) = 2CO[18O](g) + log_k 0.602059991327962396 # log10(4) - svn 1092: CD_MUSIC sorption model has been implemented. - Still missing logic for surfaces related to equilibrium- - phases and kinetics. Has explicit calculation of diffuse - layer composition with Donnan assumption. Old diffuse-layer - calculation will not be implemented. - - Example: + svn 1092: CD_MUSIC sorption model has been implemented. + Still missing logic for surfaces related to equilibrium- + phases and kinetics. Has explicit calculation of diffuse + layer composition with Donnan assumption. Old diffuse-layer + calculation will not be implemented. + + Example: SURFACE - Goe_uniOH .000552 96.387 1 - -capacitance 1.1 5 - Goe_triO .000432 - -cd_music - -donnan + Goe_uniOH .000552 96.387 1 + -capacitance 1.1 5 + Goe_triO .000432 + -cd_music + -donnan - 1.1 5 are capacitances for the cd-music model for 0-1 and 1-2 - planes, respectively. - -cd_music specifies that the surface is a cd-music surface. - -donnan optionally calculates the diffuse layer composition - with the Donnan model. + 1.1 5 are capacitances for the cd-music model for 0-1 and 1-2 + planes, respectively. + -cd_music specifies that the surface is a cd-music surface. + -donnan optionally calculates the diffuse layer composition + with the Donnan model. SURFACE_SPECIES - Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O - log_k 20.1 # eq 7 K1, Kin1 - -cd_music -1 -6 0 0.25 5 + Goe_uniOH-0.5 + H+ + AsO4-3 = Goe_uniOAsO3-2.5 + H2O + log_k 20.1 # eq 7 K1, Kin1 + -cd_music -1 -6 0 0.25 5 - -cd_music gives the charge contribution of the surface - species to the three planes. Plane 0 is - -1 + 0.25*5; Plane 1 is -6 + (1-0.25)*5; - Plane 2 (or d) is 0. + -cd_music gives the charge contribution of the surface + species to the three planes. Plane 0 is + -1 + 0.25*5; Plane 1 is -6 + (1-0.25)*5; + Plane 2 (or d) is 0. - svn 1030: Fixed bug in tranport. Mixing was not printed - when using -cvode in kinetics. + svn 1030: Fixed bug in transport. Mixing was not printed + when using -cvode in kinetics. - svn 984: Fixed bug in transport when cell without a - surface followed a cell with a diffuse-layer surface. - Fixed bug in TOTAL function; code ran of the end of - the list of master species; changed logic to recognize - the end of the list. + svn 984: Fixed bug in transport when cell without a + surface followed a cell with a diffuse-layer surface. + Fixed bug in TOTAL function; code ran of the end of + the list of master species; changed logic to recognize + the end of the list. - svn 874: Fixed bug in check_same_model. Thought surface - calculation was the same even though -edl switch was - different, which gave irratic results and possible - crash. Now checks more carefully to make sure calculation - for surfaces is really the same and reinitializes if - not. + svn 874: Fixed bug in check_same_model. Thought surface + calculation was the same even though -edl switch was + different, which gave irratic results and possible + crash. Now checks more carefully to make sure calculation + for surfaces is really the same and reinitializes if + not. - svn 847: Fixed bug with DESCRIPTION function. Did not - give correct solution description for reactions. + svn 847: Fixed bug with DESCRIPTION function. Did not + give correct solution description for reactions. - svn 826: Update tally.c to avoid conflicts in C++ - version of phast. + svn 826: Update tally.c to avoid conflicts in C++ + version of phast. - svn 801: Wrote around underflow in fabs in subroutine - reset. + svn 801: Wrote around underflow in fabs in subroutine + reset. - svn 794: Errors in minteq.v4.dat database. Several redox - reactions had delta H listed as kcal instead of kJ. kcal - is correct only for the following species H2, NO2-, and - NH4+. + svn 794: Errors in minteq.v4.dat database. Several redox + reactions had delta H listed as kcal instead of kJ. kcal + is correct only for the following species H2, NO2-, and + NH4+. - svn 675: - Added PRINT option to print the species that contribute - to alkalinity. Alkalinity distribution is printed in - the output file following the distribution of species. - Default at program startup is false. + svn 675: + Added PRINT option to print the species that contribute + to alkalinity. Alkalinity distribution is printed in + the output file following the distribution of species. + Default at program startup is false. - PRINT - -alkalinity true - - svn 655: - IAP and log K printed in Phase assemblage data - block were calculated from reactions rewritten to - new master species. Now the original data base - reaction is used to calculate IAP and log K. - Also fixed check that ensured all elements of - phase in are in solution before SI is calculated. + PRINT + -alkalinity true + + svn 655: + IAP and log K printed in Phase assemblage data + block were calculated from reactions rewritten to + new master species. Now the original data base + reaction is used to calculate IAP and log K. + Also fixed check that ensured all elements of + phase in are in solution before SI is calculated. - svn 631: - Fixed bug with alternate formula for equilibrium phase, - nothing happened if all other equations were satisfied - at beginning of reaction calculation. + svn 631: + Fixed bug with alternate formula for equilibrium phase, + nothing happened if all other equations were satisfied + at beginning of reaction calculation. - svn 603: - Link gmp library statically. + svn 603: + Link gmp library statically. - svn 601: - Fixed statement on multiprecision. + svn 601: + Fixed statement on multiprecision. - svn 581: - Fixed bug in PhreeqcI that did not reinitialize - Chebyschev parameters leading to incorrect results - with Pitzer activity coefficients. Results were - correct on first run, but erroneous on subsequent - runs. + svn 581: + Fixed bug in PhreeqcI that did not reinitialize + Chebyschev parameters leading to incorrect results + with Pitzer activity coefficients. Results were + correct on first run, but erroneous on subsequent + runs. - Added statement to identify multiprecision or - standard solver for inverse modeling. + Added statement to identify multiprecision or + standard solver for inverse modeling. - svn 578: + svn 578: - Distribution changes. Fixed names in README file. - Modified Makefile to use specified version. Split - Linux and source distribution procedure. + Distribution changes. Fixed names in README file. + Modified Makefile to use specified version. Split + Linux and source distribution procedure. ------------------------------------------------------------ Version 2.12 Date: Wed September 28, 2005 ------------------------------------------------------------ - Executables and output files for Sun operating systems - are no longer provided. + Executables and output files for Sun operating systems + are no longer provided. - Limited log activities of master species to be greater - than the smallest machine precision exponential number. - Avoids a matherr exception and allows trial of additional - parameter sets to attempt to solve the system of - equations. + Limited log activities of master species to be greater + than the smallest machine precision exponential number. + Avoids a matherr exception and allows trial of additional + parameter sets to attempt to solve the system of + equations. - Made aqueous activity coefficients the default activity - coefficients for exchange species when using the - Pitzer formulation. New option in EXCHANGE is - -pitzer_exchange_gammas T/F, default is true; - defining "false" sets exchange activity coefficients - to 1.0. Option has no effect for ion-association - model (non-Pitzer). + Made aqueous activity coefficients the default activity + coefficients for exchange species when using the + Pitzer formulation. New option in EXCHANGE is + -pitzer_exchange_gammas T/F, default is true; + defining "false" sets exchange activity coefficients + to 1.0. Option has no effect for ion-association + model (non-Pitzer). - Edited phreeqc.dat to add -gamma expression for - CdX2 and PbX2. + Edited phreeqc.dat to add -gamma expression for + CdX2 and PbX2. - Replaced O2(g) log K in phreeqc.dat and wateq4f.dat - with data from llnl.dat, which appears to be better. + Replaced O2(g) log K in phreeqc.dat and wateq4f.dat + with data from llnl.dat, which appears to be better. - Added multiplier format to REACTION increments, which - simplifies definition of multiple equal reaction increments. + Added multiplier format to REACTION increments, which + simplifies definition of multiple equal reaction increments. - REACTION - H2O 1 - -36 3*-4 2*-.25 -0.19 4*-0.1 3*-0.05 moles + REACTION + H2O 1 + -36 3*-4 2*-.25 -0.19 4*-0.1 3*-0.05 moles - Added Pitzer activity formulation. Use pizer.dat database - to invoke the Pitzer model. Should have same capabilities - as ion-association model except explicit diffuse layer - calculation is not implemented with the Pitzer model. + Added Pitzer activity formulation. Use pizer.dat database + to invoke the Pitzer model. Should have same capabilities + as ion-association model except explicit diffuse layer + calculation is not implemented with the Pitzer model. - Fixed bug in surface sites related to mineral and exchange - sites related to mineral. Did not have complete logic to - handle redox valence states in formula for species. + Fixed bug in surface sites related to mineral and exchange + sites related to mineral. Did not have complete logic to + handle redox valence states in formula for species. - Modified to remove non standard usage of va_list. + Modified to remove non standard usage of va_list. - Removed exchange master species from SYS("ex",..) - list of species. This species is fictive and should - not be included in the list. + Removed exchange master species from SYS("ex",..) + list of species. This species is fictive and should + not be included in the list. - Changed -redox in SOLUTION so that if one of the - redox states of a couple is not defined, then - redox defaults to pe. + Changed -redox in SOLUTION so that if one of the + redox states of a couple is not defined, then + redox defaults to pe. - Fixed buffer overrun in PhreeqcI with SOLUTION_SPREAD, - caused segmenatation fault with lines greater than - 500 characters. + Fixed buffer overrun in PhreeqcI with SOLUTION_SPREAD, + caused segmenatation fault with lines greater than + 500 characters. - Added bigger string for some error messages to avoid - access violation in cvode. + Added bigger string for some error messages to avoid + access violation in cvode. - Changed output_msg to warning_msg for combinations - of convergence parameters so that message would - be controlled by -warnings identifier. + Changed output_msg to warning_msg for combinations + of convergence parameters so that message would + be controlled by -warnings identifier. - Carriage returns are now stripped from Basic program - statements. Switching files from Windows to Unix sometimes - leaves extra carriage returns at the ends of lines, which - caused a syntax error for some Basic commands. + Carriage returns are now stripped from Basic program + statements. Switching files from Windows to Unix sometimes + leaves extra carriage returns at the ends of lines, which + caused a syntax error for some Basic commands. - Two bugs were fixed in inverse modeling. (1) Potential - models are now checked for all equality and inequality - constraints. Previously some constraints were not checked. - (2) One loop of cl1 did not include the last row when - checking for the pivot element. Also printing of headers - was slightly modified for inverse modeling. + Two bugs were fixed in inverse modeling. (1) Potential + models are now checked for all equality and inequality + constraints. Previously some constraints were not checked. + (2) One loop of cl1 did not include the last row when + checking for the pivot element. Also printing of headers + was slightly modified for inverse modeling. - A new multiple precision version of cl1 was develeped by - using the Gnu Multiple Precision package (gmp). Calculations - are carried out to about 30 significant digits. The mp - version may help in some situations where roundoff errors are - a problem, but it is still possible that roundoff errors will - cause cl1mp to fail to find a solution to the optimization - problem. The mp version has the following options in - INVERSE_MODELING: - -multiple_precision T/F--causes the mp version - to be used in inverse modeling calculations. - -mp_tolerance 1e-12--tolerance for mp version of - cl1. As in cl1, numbers less than the - tolerance are considered to be zero. - 1e-12 is the default. - -censor_mp 1e-20--as calculations occur in the - linear equation array, elements less - than this value are set to zero. Default - is 1e-20. A value of 0.0 causes no - censoring to occur. + A new multiple precision version of cl1 was develeped by + using the Gnu Multiple Precision package (gmp). Calculations + are carried out to about 30 significant digits. The mp + version may help in some situations where roundoff errors are + a problem, but it is still possible that roundoff errors will + cause cl1mp to fail to find a solution to the optimization + problem. The mp version has the following options in + INVERSE_MODELING: + -multiple_precision T/F--causes the mp version + to be used in inverse modeling calculations. + -mp_tolerance 1e-12--tolerance for mp version of + cl1. As in cl1, numbers less than the + tolerance are considered to be zero. + 1e-12 is the default. + -censor_mp 1e-20--as calculations occur in the + linear equation array, elements less + than this value are set to zero. Default + is 1e-20. A value of 0.0 causes no + censoring to occur. ------------------------------------------------------------ Version 2.11 Date: Mon February 7, 2005 ------------------------------------------------------------ - Fixed error in selected output file with mixing reaction. - MIX number was written to two columns, should be one. + Fixed error in selected output file with mixing reaction. + MIX number was written to two columns, should be one. - Fixed memory leak with PAD function. + Fixed memory leak with PAD function. - New database minteq.v4.dat has been translated from version - 4.02 of MINTEQA2. An older version of the MINTEQA2 database is - retained in file minteq.dat. + New database minteq.v4.dat has been translated from version + 4.02 of MINTEQA2. An older version of the MINTEQA2 database is + retained in file minteq.dat. - Switched version control to subversion. Simplified, - reorganized makefiles. + Switched version control to subversion. Simplified, + reorganized makefiles. - Fixed bug with PRINT; -warnings n. Use of this option - generally eliminated all warning messages instead of - all messages after the nth. Default number of warning - messages printed in now 100 per simulation. + Fixed bug with PRINT; -warnings n. Use of this option + generally eliminated all warning messages instead of + all messages after the nth. Default number of warning + messages printed in now 100 per simulation. - Fixed memory leaks in cvode that caused phreeqci to crash. - Now uses PHRQ_malloc in case of other memory leaks. Also - fixed potential memory error with PAD Basic function. + Fixed memory leaks in cvode that caused phreeqci to crash. + Now uses PHRQ_malloc in case of other memory leaks. Also + fixed potential memory error with PAD Basic function. - Saturation index phases that included water had wrong - value if distribution of species, exchange, or surface - not written also. + Saturation index phases that included water had wrong + value if distribution of species, exchange, or surface + not written also. - Fixed error message in cvode, if max iterations exceeded - the error caused a segmentation fault. + Fixed error message in cvode, if max iterations exceeded + the error caused a segmentation fault. - Made printing of parameter combination message a warning - message so that it could be turned off. + Made printing of parameter combination message a warning + message so that it could be turned off. ------------------------------------------------------------ Version 2.10 Date: Tue November 2, 2004 ------------------------------------------------------------ - Rearranged i/o for PHREEQC and reorganized driver - subroutine. The object of these changes is to make - the program more functional as a module for other - programs (PHAST) and eventually to produce a callable - C and Fortran module. + Rearranged i/o for PHREEQC and reorganized driver + subroutine. The object of these changes is to make + the program more functional as a module for other + programs (PHAST) and eventually to produce a callable + C and Fortran module. - Fixed a problem with surface related to a phase, when - phase was not part of system (for example, Fe(OH)3a when - there is no iron in system. + Fixed a problem with surface related to a phase, when + phase was not part of system (for example, Fe(OH)3a when + there is no iron in system. - Added convergence parameter set that requires mineral - transfers to produce positive concentrations in the - event that negative concentrations have been produced in - the prior Newton-Raphson iteration. (Fluorite example). + Added convergence parameter set that requires mineral + transfers to produce positive concentrations in the + event that negative concentrations have been produced in + the prior Newton-Raphson iteration. (Fluorite example). - Fixed bug with kinetics formulas; did not account for - stoichiometric coefficient correctly when using - phase names. Generalized to allow multiple phase - names in the -formula definition. + Fixed bug with kinetics formulas; did not account for + stoichiometric coefficient correctly when using + phase names. Generalized to allow multiple phase + names in the -formula definition. ------------------------------------------------------------ Version 2.9 Date: Wed September 15, 2004 ------------------------------------------------------------ - In inverse modeling, program terminates if sum of initial - solutions and phases is > 32. + In inverse modeling, program terminates if sum of initial + solutions and phases is > 32. - Fixed bug with isotopes. Log activity estimate after initial - solution calculation was inf under some conditions. An initial - surface calculation failed when using D. + Fixed bug with isotopes. Log activity estimate after initial + solution calculation was inf under some conditions. An initial + surface calculation failed when using D. - Changed saturation index print out to use reaction and log K - defined in PHASES definition. Previously, reaction could be - rewritten to predominant redox species. + Changed saturation index print out to use reaction and log K + defined in PHASES definition. Previously, reaction could be + rewritten to predominant redox species. - Fixed incorrect print of elapsed time for kinetics in advection. + Fixed incorrect print of elapsed time for kinetics in advection. - Added phrqproto.h prototype file and phrqtype.h for - switching compilation to long double. + Added phrqproto.h prototype file and phrqtype.h for + switching compilation to long double. - Fixed incorrect printout of kinetics delta moles with - advection. + Fixed incorrect printout of kinetics delta moles with + advection. - Added convergence parameter set that skips mineral - equations for first 5 iterations. + Added convergence parameter set that skips mineral + equations for first 5 iterations. - Added entity_exists for module. + Added entity_exists for module. - Tried to fix bug with mix index incorrect (-2) for - mixing with kinetics. + Tried to fix bug with mix index incorrect (-2) for + mixing with kinetics. - Added new keyword COPY that allows a data entity - to be copied from one index to a new index - or to a range of indicies. Format is + Added new keyword COPY that allows a data entity + to be copied from one index to a new index + or to a range of indices. Format is - COPY keyword index index_start[-index_end] - - where keyword is one of the following: - SOLUTION - EQUILIBRIUM_PHASES - EXCHANGE - GAS_PHASE - KINETICS - MIX - REACTION - REACTION_TEMPERATURE - SOLID_SOLUTION - SURFACE + COPY keyword index index_start[-index_end] + + where keyword is one of the following: + SOLUTION + EQUILIBRIUM_PHASES + EXCHANGE + GAS_PHASE + KINETICS + MIX + REACTION + REACTION_TEMPERATURE + SOLID_SOLUTION + SURFACE - Numerical method had a bug with ionic strength, if - mass of water was not approximately 1. Routine - revise_guesses did not divide by the mass of - water. Also changed check in routine molalities - to check by molality, not moles. + Numerical method had a bug with ionic strength, if + mass of water was not approximately 1. Routine + revise_guesses did not divide by the mass of + water. Also changed check in routine molalities + to check by molality, not moles. - Fixed a null pointer when surface was related to a - mineral and mineral was not in database. + Fixed a null pointer when surface was related to a + mineral and mineral was not in database. - Added new Basic functions - i = INSTR(a$, b$) sets i to the character position of - string b$ in a$, 0 in not found. - b$ = LTRIM(a$) trims white space from beginning of - string a$ and stores result in b$. - b$ = RTRIM(a$) trims white space from end of string - a$ and stores result in b$. - b$ = LTRIM(a$) trims white space from beginning and - end of string a$ and stores result in b$. + Added new Basic functions + i = INSTR(a$, b$) sets i to the character position of + string b$ in a$, 0 in not found. + b$ = LTRIM(a$) trims white space from beginning of + string a$ and stores result in b$. + b$ = RTRIM(a$) trims white space from end of string + a$ and stores result in b$. + b$ = LTRIM(a$) trims white space from beginning and + end of string a$ and stores result in b$. - Added new Basic function SYS that calculates the to - total amount of an element in all phases (solution, - equilibrium_phases, surfaces, exchangers, solid solutions, - and gas phase). KINETIC reactions are not included. - The function has two forms: (1) one element name as an - argument (variable names are user specified) + Added new Basic function SYS that calculates the to + total amount of an element in all phases (solution, + equilibrium_phases, surfaces, exchangers, solid solutions, + and gas phase). KINETIC reactions are not included. + The function has two forms: (1) one element name as an + argument (variable names are user specified) - 10 t = SYS("As") + 10 t = SYS("As") - the function will return the total arsenic in the system. - (2) 5 argumens + the function will return the total arsenic in the system. + (2) 5 arguments - 10 t = SYS("As", count_species, names$, types$, moles) + 10 t = SYS("As", count_species, names$, types$, moles) - will return the total arsenic in the system to tot; count_species-- - the number of species that contain arsenic, including - solution, equilibrium_phases, surfaces, exchangers, solid solutions, - and gas phase species; names$--a character array that has the - name of each species; type$--a character array that specifies the - type of phase for the species, aq, equi, surf, ex, s_s, gas, diff. - Diff refers to the amount of the element in the diffuse layer of - a surface when the explicit diffuse layer calculation is used; - moles--an array containing the number of moles of the element in - the species. The sum of moles(i) is equal to tot. + will return the total arsenic in the system to tot; count_species-- + the number of species that contain arsenic, including + solution, equilibrium_phases, surfaces, exchangers, solid solutions, + and gas phase species; names$--a character array that has the + name of each species; type$--a character array that specifies the + type of phase for the species, aq, equi, surf, ex, s_s, gas, diff. + Diff refers to the amount of the element in the diffuse layer of + a surface when the explicit diffuse layer calculation is used; + moles--an array containing the number of moles of the element in + the species. The sum of moles(i) is equal to tot. - SYS has several special arguments for the form - SYS("arg", count, names$, types$, values) - arg is one of the options listed below. - count is a single numeric value and is the number of elements - in the following arrays. - name$ is an array of string values. - type$ is an array of string values. - values is an array of numeric values. + SYS has several special arguments for the form + SYS("arg", count, names$, types$, values) + arg is one of the options listed below. + count is a single numeric value and is the number of elements + in the following arrays. + name$ is an array of string values. + type$ is an array of string values. + values is an array of numeric values. - Values of arg: + Values of arg: - elt_name returns total number of moles of element in system. - count is the number of species for the element in - the system, including aqueous, exchange, surface, - equilibrium_phase, solid solution component, and - gas phase "species". - Arrays are filled for each "species"; values are moles. - "elements" returns total number of moles of all elements, - valence states, exchangers, and surfaces. - count is number of elements, valence states, - exchangers, and surfaces. - Arrays are filled for each element, valence state, - exchanger, and surface; values are moles. - "phases" returns maximum saturation index of all phases. - count is number of phases in system. - Arrays are filled for each phase; values are - saturation indexes. - "aq" returns sum of moles of all aqueous species. - count is number of aqueous species in system. - Arrays are filled with each aqueous species; - values are moles. - "ex" returns sum of moles of all exchange species. - count is number of exchange species in system. - Arrays are filled with each exchange species; - values are moles. - "surf" returns sum of moles of all surface species. - count is number of surface species in system. - Arrays are filled with each surface species; - values are moles. - "s_s" returns sum of moles of all solid solution components. - count is number of solid solution components in system. - Arrays are filled with each solid solution component; - values are moles. - "gas" returns sum of moles of all gas components. - count is number of gas components in system. - Arrays are filled with each gas component; - values are moles. + elt_name returns total number of moles of element in system. + count is the number of species for the element in + the system, including aqueous, exchange, surface, + equilibrium_phase, solid solution component, and + gas phase "species". + Arrays are filled for each "species"; values are moles. + "elements" returns total number of moles of all elements, + valence states, exchangers, and surfaces. + count is number of elements, valence states, + exchangers, and surfaces. + Arrays are filled for each element, valence state, + exchanger, and surface; values are moles. + "phases" returns maximum saturation index of all phases. + count is number of phases in system. + Arrays are filled for each phase; values are + saturation indexes. + "aq" returns sum of moles of all aqueous species. + count is number of aqueous species in system. + Arrays are filled with each aqueous species; + values are moles. + "ex" returns sum of moles of all exchange species. + count is number of exchange species in system. + Arrays are filled with each exchange species; + values are moles. + "surf" returns sum of moles of all surface species. + count is number of surface species in system. + Arrays are filled with each surface species; + values are moles. + "s_s" returns sum of moles of all solid solution components. + count is number of solid solution components in system. + Arrays are filled with each solid solution component; + values are moles. + "gas" returns sum of moles of all gas components. + count is number of gas components in system. + Arrays are filled with each gas component; + values are moles. - Added new Basic function, DESCRIPTION, that has the value - defined for the description field of the SOLUTION keyword line. + Added new Basic function, DESCRIPTION, that has the value + defined for the description field of the SOLUTION keyword line. - Added alternative ordinary differential equation solver - called CVODE, a set of C routines from the Lawrence - Livermore National Labs. CVODE is part of the SUNDIALS - package. CVODE is used in place of the Runge Kutta method - when "-cvode true" is used within a KINETICS data block. + Added alternative ordinary differential equation solver + called CVODE, a set of C routines from the Lawrence + Livermore National Labs. CVODE is part of the SUNDIALS + package. CVODE is used in place of the Runge Kutta method + when "-cvode true" is used within a KINETICS data block. - KINETICS - -cvode true + KINETICS + -cvode true - Fixed error in SOLUTION_SPREAD, defining -redox - did not set the default redox for the solutions - that were defined; pe was always used as default. + Fixed error in SOLUTION_SPREAD, defining -redox + did not set the default redox for the solutions + that were defined; pe was always used as default. - Modified code to allocate space differently for - pp_assemblage, exchange, surface, gas_phase, - kinetics, and s_s_assemblage. Enough space is allocated - at beginning of distribute_initial_conditions. - May speed up phast initialization and make better - use of available memory. + Modified code to allocate space differently for + pp_assemblage, exchange, surface, gas_phase, + kinetics, and s_s_assemblage. Enough space is allocated + at beginning of distribute_initial_conditions. + May speed up phast initialization and make better + use of available memory. - Changed gfw of water to 18 if isotopes of water are - included. Solvent is [1H]2[16O]. + Changed gfw of water to 18 if isotopes of water are + included. Solvent is [1H]2[16O]. - Fixed a bug in surface integration where order of ions - in the list of g's was incorrect. + Fixed a bug in surface integration where order of ions + in the list of g's was incorrect. - Pyrite rate was not 0 if supersaturated in phreeqc.dat - and wateq4f.dat + Pyrite rate was not 0 if supersaturated in phreeqc.dat + and wateq4f.dat - Segmentation error if a surface species was not - defined with an equation that contained another surface - species. In this case, the surface master species - had been redefined to be an aqueous species (SOLUTION_SPECIES). + Segmentation error if a surface species was not + defined with an equation that contained another surface + species. In this case, the surface master species + had been redefined to be an aqueous species (SOLUTION_SPECIES). ------------------------------------------------------------ Version 2.8 Date: Tue April 15, 2003 ------------------------------------------------------------ - Updated arsenic data in wateq4f.dat to be consistent with - Archer and Nordstrom (2002). + Updated arsenic data in wateq4f.dat to be consistent with + Archer and Nordstrom (2002). - Revised Basic interpreter to allow lines of any length - and character strings of any length. + Revised Basic interpreter to allow lines of any length + and character strings of any length. - Renumbering basic statement that included the function - SURF in PhreeqcI caused SURF to be omitted and generated - a syntax error. SURF and other functions had not been - implemented in PhreeqcI. + Renumbering basic statement that included the function + SURF in PhreeqcI caused SURF to be omitted and generated + a syntax error. SURF and other functions had not been + implemented in PhreeqcI. - Fixed a bug in the Basic Interpreter. If elements of - a dimensioned variable (character or number) were used on - both sides of an equation, the result was erroneously - stored in the last element of the variable used on the - right-hand side instead of the element specified on the - left-hand side. + Fixed a bug in the Basic Interpreter. If elements of + a dimensioned variable (character or number) were used on + both sides of an equation, the result was erroneously + stored in the last element of the variable used on the + right-hand side instead of the element specified on the + left-hand side. - Using comma in some fields caused an infinite loop. + Using comma in some fields caused an infinite loop. - Fixed bug with SOLUTION_SPREAD, Phreeqc was not - calculating solution numbers for solution_spread - solutions without solution numbers. + Fixed bug with SOLUTION_SPREAD, Phreeqc was not + calculating solution numbers for solution_spread + solutions without solution numbers. - Fixed bug with stagnant zone calculations. If solutions - not defined for stagnant cells, PhreeqcI crashed. + Fixed bug with stagnant zone calculations. If solutions + not defined for stagnant cells, PhreeqcI crashed. - Added new state for calculations, PHAST. Previously - phast used the state TRANSPORT, which caused some - erroneous results with temperature when TRANSPORT was - used in the PHREEQC part of the calculation. + Added new state for calculations, PHAST. Previously + phast used the state TRANSPORT, which caused some + erroneous results with temperature when TRANSPORT was + used in the PHREEQC part of the calculation. - Trying to define dump file in TRANSPORT caused a file - opening error. Fixed logic so now can open a file - and the name can include blanks. + Trying to define dump file in TRANSPORT caused a file + opening error. Fixed logic so now can open a file + and the name can include blanks. ------------------------------------------------------------ Version 2.7 Date: Fri February 14, 2003 ------------------------------------------------------------ - Initialized gfw in elements structure. + Initialized gfw in elements structure. - Fixed bug where "time" would be wrong for initial - solution calculation. Needed to initialize - rate variables for PhreeqcI. + Fixed bug where "time" would be wrong for initial + solution calculation. Needed to initialize + rate variables for PhreeqcI. - Added print of simulation number to error file for - phreeqci + Added print of simulation number to error file for + phreeqci - Limited printing of cell numbers to output file in advection - calculations. Cell numbers only printed if results - for cell are going to be printed. + Limited printing of cell numbers to output file in advection + calculations. Cell numbers only printed if results + for cell are going to be printed. - PhreeqcI captured status messages for kinetics, which - made a very large error file in some cases and - a long wait to view the output file in PhreeqcI. - Now PhreeqcI does not capture these intermediate - status messages. + PhreeqcI captured status messages for kinetics, which + made a very large error file in some cases and + a long wait to view the output file in PhreeqcI. + Now PhreeqcI does not capture these intermediate + status messages. - Removed old code related to redirecting error file + Removed old code related to redirecting error file - Corrected error in transport where wrong time step was used - for integration. + Corrected error in transport where wrong time step was used + for integration. - Changes to speed up transport algorithm. + Changes to speed up transport algorithm. - Allow file names with spaces in selected_output file name and - dump_file name. + Allow file names with spaces in selected_output file name and + dump_file name. - Modifications to work with RC1 phast log file. + Modifications to work with RC1 phast log file. - Allow any characters in square brackets for element name. - - and + and perhaps others caused problems before. + Allow any characters in square brackets for element name. + - and + and perhaps others caused problems before. - Fixed log molality of water in species printout, was - equal to log activity of water. Also fixed - basic function for LM. + Fixed log molality of water in species printout, was + equal to log activity of water. Also fixed + basic function for LM. - Changed solid solution prints to print 0 if solid solution - is not present. + Changed solid solution prints to print 0 if solid solution + is not present. - Fixed bug if no rate name was defined before options - in RATES. + Fixed bug if no rate name was defined before options + in RATES. - Fixed warning on Mac compilation in fpunchf. + Fixed warning on Mac compilation in fpunchf. - Fixed bug if isotopes were used but H and O isotopes - were not defined. + Fixed bug if isotopes were used but H and O isotopes + were not defined. - Fixed bug where special initial solution calculations - were done at later calculation stages. - Needed to set initial_solution_isotopes = FALSE; + Fixed bug where special initial solution calculations + were done at later calculation stages. + Needed to set initial_solution_isotopes = FALSE; - Fixed problem in C++ if structure name is same as member name. - logk member of logk structure was renamed to log_k. + Fixed problem in C++ if structure name is same as member name. + logk member of logk structure was renamed to log_k. - Added identifier -add_constant to PHASES, EXCHANGE_SPECIES, - SOLUTION_SPECIES, and SURFACE_SPECIES. + Added identifier -add_constant to PHASES, EXCHANGE_SPECIES, + SOLUTION_SPECIES, and SURFACE_SPECIES. - -add_constant -0.301 + -add_constant -0.301 - log K is augmented by the specified constant. + log K is augmented by the specified constant. - Added punch_isotopes and punch_calculate_values to allow - printing isotope ratios and any CALCULATE_VALUES result. + Added punch_isotopes and punch_calculate_values to allow + printing isotope ratios and any CALCULATE_VALUES result. - Added KEYWORDS: + Added KEYWORDS: - ISOTOPES - Element - -isotope isotope_name units standard_ratio - -total_is_major T/F (OPTION IS DISABLED!!) + ISOTOPES + Element + -isotope isotope_name units standard_ratio + -total_is_major T/F (OPTION IS DISABLED!!) - CALCULATE_VALUES - Name - -start - Basic statements, must have SAVE - -end + CALCULATE_VALUES + Name + -start + Basic statements, must have SAVE + -end - ISOTOPE_RATIOS (for printing) - Name=Calculate_values_name Isotope_name + ISOTOPE_RATIOS (for printing) + Name=Calculate_values_name Isotope_name - ISOTOPE_ALPHAS (for printing) - Name=Calculate_values_name Named_logk=named_expression_name + ISOTOPE_ALPHAS (for printing) + Name=Calculate_values_name Named_logk=named_expression_name - Basic functions: - calc_value("calc_value_name") evaluates a definition of CALCULATE_VALUES - lk_named("name") log10(K) of definition in NAMED_EXPRESSIONS - lk_phase("name") log10(K) of definition in PHASES - lk_species("name") log10(K) of definition in (SOLUTION, EXCHANGE, SURFACE)_SPECIES - sum_gas("template","element") Sum of element in gases with specified template - template="{C,[13C],[14C]}{O,[18O]}2" includes all CO2 gases - sum_species("template","element") Sum of element in aqueous, exchange, and surface species with - specified template - sum_s_s("s_s_name","element") Sum of element in a specified solid solution + Basic functions: + calc_value("calc_value_name") evaluates a definition of CALCULATE_VALUES + lk_named("name") log10(K) of definition in NAMED_EXPRESSIONS + lk_phase("name") log10(K) of definition in PHASES + lk_species("name") log10(K) of definition in (SOLUTION, EXCHANGE, SURFACE)_SPECIES + sum_gas("template","element") Sum of element in gases with specified template + template="{C,[13C],[14C]}{O,[18O]}2" includes all CO2 gases + sum_species("template","element") Sum of element in aqueous, exchange, and surface species with + specified template + sum_s_s("s_s_name","element") Sum of element in a specified solid solution - PRINT keyword: - -initial_isotopes T/F - -isotope_ratios T/F - -isotope_alphas T/F - -censor_species 1e-8 # Omits print of species if less than relative criterion + PRINT keyword: + -initial_isotopes T/F + -isotope_ratios T/F + -isotope_alphas T/F + -censor_species 1e-8 # Omits print of species if less than relative criterion - SELECTED_OUTPUT keyword: - -calculate_values name1 name2 ... - -isotopes minor_isotope1 minor_isotope2 .... + SELECTED_OUTPUT keyword: + -calculate_values name1 name2 ... + -isotopes minor_isotope1 minor_isotope2 .... - Added functions LK_SPECIES, LK_NAMED, LK_PHASE for Basic - interpreter. LK_SPECIES("CaHCO3+") returns the - log k for the association reaction for the ion pair - CaHCO3+ at the current temperature. The log K is - for the reaction as defined in the database or - input file. Similarly, - LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)") returns the - value for the log K at the current temperature using - expressions defined in NAMED_LOG_K data block; - LK_PHASE("Calcite") returns the value of log K - for calcite at the current temperature for the - dissociation reaction defined in the database or - input file. Values are "log10" values. - Example for Basic program: + Added functions LK_SPECIES, LK_NAMED, LK_PHASE for Basic + interpreter. LK_SPECIES("CaHCO3+") returns the + log k for the association reaction for the ion pair + CaHCO3+ at the current temperature. The log K is + for the reaction as defined in the database or + input file. Similarly, + LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)") returns the + value for the log K at the current temperature using + expressions defined in NAMED_LOG_K data block; + LK_PHASE("Calcite") returns the value of log K + for calcite at the current temperature for the + dissociation reaction defined in the database or + input file. Values are "log10" values. + Example for Basic program: - 10 PRINT "Log10 KCalcite: ", LK_PHASE("Calcite") - 20 PRINT "Log10 KCaHCO3+: ", LK_SPECIES("CaHCO3+") - 30 PRINT " 1000ln(alpha): ", LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)")*LOG(10)*1000 + 10 PRINT "Log10 KCalcite: ", LK_PHASE("Calcite") + 20 PRINT "Log10 KCaHCO3+: ", LK_SPECIES("CaHCO3+") + 30 PRINT " 1000ln(alpha): ", LK_NAMED("Log_alpha_18O_CO2(aq)/CO2(g)")*LOG(10)*1000 - Added NAMED_EXPRESSIONS data block. This data block was - implemented to facilitate isotopic calculations. - It allows analytical expressions that are functions - of temperature to be defined. The purpose is to - separate the fractionation factors from the log K, - so that the fractionation factor or its temperature - dependence can be easily modified. The named - expression can be added to a log K for a species - or phase by the -add_logk identifier in SOLUTION_SPECIES - EXCHANGE_SPECIES, SURFACE_SPECIES, or PHASES data - block. + Added NAMED_EXPRESSIONS data block. This data block was + implemented to facilitate isotopic calculations. + It allows analytical expressions that are functions + of temperature to be defined. The purpose is to + separate the fractionation factors from the log K, + so that the fractionation factor or its temperature + dependence can be easily modified. The named + expression can be added to a log K for a species + or phase by the -add_logk identifier in SOLUTION_SPECIES + EXCHANGE_SPECIES, SURFACE_SPECIES, or PHASES data + block. ------------------------------------------------------------ Version 2.6 Date: Mon April 22, 2002 ------------------------------------------------------------ - PhreeqcI released. + PhreeqcI released. - All selected_output is routed through a single routine. + All selected_output is routed through a single routine. - Allow "_" inside square brackets, [A_bcd]. + Allow "_" inside square brackets, [A_bcd]. - Fixed bug match_elts_in_species, check for "e-" was wrong. + Fixed bug match_elts_in_species, check for "e-" was wrong. - Modified minteq.dat to put CuS4S5-3, Cu(S4)2-3 in - in Cu(1) mole balance equations instead of - Cu(2). Before the change, the program would - not converge if Cu(2) were defined in an - initial solution. - - Made revisions hopefully to improve SOLID_SOLUTIONS - convergence with small numbers of moles of - solids. + Modified minteq.dat to put CuS4S5-3, Cu(S4)2-3 in + in Cu(1) mole balance equations instead of + Cu(2). Before the change, the program would + not converge if Cu(2) were defined in an + initial solution. + + Made revisions hopefully to improve SOLID_SOLUTIONS + convergence with small numbers of moles of + solids. - Made changes related to dump file and PhreeqcI. + Made changes related to dump file and PhreeqcI. - Iterations now sums iterations in all kinetics calculations + Iterations now sums iterations in all kinetics calculations - Fixed bug with LA("H2O"), which was returning natural log - of activity of water. - + Fixed bug with LA("H2O"), which was returning natural log + of activity of water. + ------------------------------------------------------------ Version 2.5 Date: Mon October 1, 2001 ------------------------------------------------------------ - In llnl.dat, fixed sign errors in RRE (rare earth elements) - for some redox reactions and removed some redundant - species, generally ReeO2- was retained and Ree(OH)4- - was removed. + In llnl.dat, fixed sign errors in RRE (rare earth elements) + for some redox reactions and removed some redundant + species, generally ReeO2- was retained and Ree(OH)4- + was removed. - Added the capability to use square brackets to define an - "element" name. The brackets act like quotation marks - in that any character string can be used within the - brackets as an element name. This was introduced to - simplify expansion of the model to isotopic species. - [13C], [14C], and [18O] are legal element names. + Added the capability to use square brackets to define an + "element" name. The brackets act like quotation marks + in that any character string can be used within the + brackets as an element name. This was introduced to + simplify expansion of the model to isotopic species. + [13C], [14C], and [18O] are legal element names. - Added identifier -activity_water for a species in - SOLUTION_SPECIES data block. This identifier has been - added for future updates that will allow isotopic - calculations. It is intended to be used only for - isotopic variations of H2O, like D2O or H2[O18]. It - forces the activity coefficient for the species to be - activity(water)/55.5. This effectively sets the activity - of the species to the mole fraction in solution. + Added identifier -activity_water for a species in + SOLUTION_SPECIES data block. This identifier has been + added for future updates that will allow isotopic + calculations. It is intended to be used only for + isotopic variations of H2O, like D2O or H2[O18]. It + forces the activity coefficient for the species to be + activity(water)/55.5. This effectively sets the activity + of the species to the mole fraction in solution. - Fixed bug in checking solid solutions for presence or - absence of elements in the system. Programming - error caused segmentation fault if an error - was detected under certain conditions. + Fixed bug in checking solid solutions for presence or + absence of elements in the system. Programming + error caused segmentation fault if an error + was detected under certain conditions. - Changed return value of MOL to be molality of water - if argument is "H2O". Also changed return value - of LA to be activity of water if argument is - "H2O". + Changed return value of MOL to be molality of water + if argument is "H2O". Also changed return value + of LA to be activity of water if argument is + "H2O". - Diffuse layer calculation was incorrect if aqueous phase did not - have 1 kilogram of water. Eq. 74 of manual has molality, - but code used moles. The code was corrected by adding - the mass of water to the formulation. + Diffuse layer calculation was incorrect if aqueous phase did not + have 1 kilogram of water. Eq. 74 of manual has molality, + but code used moles. The code was corrected by adding + the mass of water to the formulation. - Stagnant zones with first-order exchange approximation (1 stagnant - cell, exchange factor, and porosities defined) did not work - correctly if mobile and immobile cells did not have equal - volumes of water. The mixing factors were revised to account - for the masses of water in the stagnant and mobile zones. + Stagnant zones with first-order exchange approximation (1 stagnant + cell, exchange factor, and porosities defined) did not work + correctly if mobile and immobile cells did not have equal + volumes of water. The mixing factors were revised to account + for the masses of water in the stagnant and mobile zones. - A fatal error was erroneously detected if the database file - had a DATABASE data block. DATABASE data block is - now ignored while reading the database file. + A fatal error was erroneously detected if the database file + had a DATABASE data block. DATABASE data block is + now ignored while reading the database file. - Added identifier -bad_step_max to KINETICS data block. - An integer following -bad_step_max gives the maximum number - of times a rate integration may fail before execution of the - program is terminated. Default is 500. + Added identifier -bad_step_max to KINETICS data block. + An integer following -bad_step_max gives the maximum number + of times a rate integration may fail before execution of the + program is terminated. Default is 500. ------------------------------------------------------------ Version 2.4.2: Date: Fri June 15, 2001 ------------------------------------------------------------ - Fixed spreadsheet bug. Program was not ignoring columns - that could not be identified as either element - names or allowed data (ph, pe, number, description, - etc). Also, the program failed if a spreadsheet solution - number was negative. + Fixed spreadsheet bug. Program was not ignoring columns + that could not be identified as either element + names or allowed data (ph, pe, number, description, + etc). Also, the program failed if a spreadsheet solution + number was negative. ------------------------------------------------------------ Version 2.4.1: Date: Mon June 4, 2001 ------------------------------------------------------------ - Fixed spreadsheet bugs with isotopes. + Fixed spreadsheet bugs with isotopes. ------------------------------------------------------------ Version 2.4: Date: Fri June 1, 2001 ------------------------------------------------------------ - Added structure for spreadsheet for use by PhreeqcI. + Added structure for spreadsheet for use by PhreeqcI. - Isotope value initialized incorrectly if only an -uncertainty was - defined in SOLUTION_SPREAD. + Isotope value initialized incorrectly if only an -uncertainty was + defined in SOLUTION_SPREAD. - Fixed segmentation violation when primary and secondary master - species were defined improperly. + Fixed segmentation violation when primary and secondary master + species were defined improperly. - Corrected enthalpies of reaction in llnl.dat. Previous release had - erroneously had enthalpies of formation in -delta_H - parameter; the values should be enthalpies of reaction. - Enthalpies of reaction were calculated from the - enthalpies of formation and these values are now included - in the -delta_H parameter. This change will have very - little impact on calculations because the analytical - expression has precedence over -delta_H in calculating - temperature dependence of log K, and nearly all species - and minerals have an analytical expression or lack both - an analytical expression and an enthalpy of reaction. + Corrected enthalpies of reaction in llnl.dat. Previous release had + erroneously had enthalpies of formation in -delta_H + parameter; the values should be enthalpies of reaction. + Enthalpies of reaction were calculated from the + enthalpies of formation and these values are now included + in the -delta_H parameter. This change will have very + little impact on calculations because the analytical + expression has precedence over -delta_H in calculating + temperature dependence of log K, and nearly all species + and minerals have an analytical expression or lack both + an analytical expression and an enthalpy of reaction. - Corrected bugs in punch of solid solution components that caused - both selected output and output file errors: moles - were incorrect in selected output, and total moles and - mole fraction were incorrect in output file. + Corrected bugs in punch of solid solution components that caused + both selected output and output file errors: moles + were incorrect in selected output, and total moles and + mole fraction were incorrect in output file. - Added surface complexation constants for Fe+2; two complexes for - weak sites and one complex for strong sites. phreeqc.dat - and wateq4f.dat modified. + Added surface complexation constants for Fe+2; two complexes for + weak sites and one complex for strong sites. phreeqc.dat + and wateq4f.dat modified. - Comment for units of parameters for calcite rate equation was - wrong. Rate equation now uses cm^2/L for area parameter. - Previously the correct units would have been 1/decimeter. - phreeqc.dat and wateq4f.dat modified. + Comment for units of parameters for calcite rate equation was + wrong. Rate equation now uses cm^2/L for area parameter. + Previously the correct units would have been 1/decimeter. + phreeqc.dat and wateq4f.dat modified. - Fixed a bug when rates were equal within tolerance, but negative - concentrations occurred because of small initial - concentrations. + Fixed a bug when rates were equal within tolerance, but negative + concentrations occurred because of small initial + concentrations. - Added -warnings to PRINT keyword for specification of maximum - number of warnings to print. Negative number allows - all warnings to be printed. + Added -warnings to PRINT keyword for specification of maximum + number of warnings to print. Negative number allows + all warnings to be printed. - Function CELL_NO in Basic now prints a number equivalent to - -solution in SELECTED_OUTPUT data block. This does not - change printing for ADVECTION or TRANSPORT calculations. + Function CELL_NO in Basic now prints a number equivalent to + -solution in SELECTED_OUTPUT data block. This does not + change printing for ADVECTION or TRANSPORT calculations. - Kinetics time is halved for advective part of reaction in - transport; time incorrectly accounted for before. + Kinetics time is halved for advective part of reaction in + transport; time incorrectly accounted for before. - -punch_ identifiers printed -1 instead of the correct solution - number for batch-reaction calculations. + -punch_ identifiers printed -1 instead of the correct solution + number for batch-reaction calculations. - -high_precision is no longer reset to false with every - SELECTED_OUTPUT data block. + -high_precision is no longer reset to false with every + SELECTED_OUTPUT data block. - SELECTED_OUTPUT file name stored for use by PhreeqcI. + SELECTED_OUTPUT file name stored for use by PhreeqcI. - Alkalinity for NH3 corrected to 1.0 in llnl.dat. + Alkalinity for NH3 corrected to 1.0 in llnl.dat. - Fixed bug with USER_PRINT of kinetics. Did not find correct - kinetics information in some cases. + Fixed bug with USER_PRINT of kinetics. Did not find correct + kinetics information in some cases. - Fixed bug in default values for SOLUTION_SPREAD. Cannot use phase - name and SI for pH or pe, and bug did not allow PHREEQC - to run. Now PHREEQC runs, but warns that this is not - allowed. + Fixed bug in default values for SOLUTION_SPREAD. Cannot use phase + name and SI for pH or pe, and bug did not allow PHREEQC + to run. Now PHREEQC runs, but warns that this is not + allowed. ------------------------------------------------------------ Version 2.3: Date: Tue January 2, 2001 ------------------------------------------------------------ - Added new keyword DATABASE. It must be the first keyword in - the input file. The character string following the - keyword is the pathname for the database file to - be used in the calculation. The file that is - specified takes precedence over any default - database name, including environmental variable - PHREEQC_DATABASE and command line arguments. + Added new keyword DATABASE. It must be the first keyword in + the input file. The character string following the + keyword is the pathname for the database file to + be used in the calculation. The file that is + specified takes precedence over any default + database name, including environmental variable + PHREEQC_DATABASE and command line arguments. - Fixed bug in SOLUTION_SPREAD. If first heading in - the spread-sheet input was an identifier--pH, - pe, units, etc--then the headings were interpreted - as an identifier and bad things happened. + Fixed bug in SOLUTION_SPREAD. If first heading in + the spread-sheet input was an identifier--pH, + pe, units, etc--then the headings were interpreted + as an identifier and bad things happened. - Added new keyword to make aqueous model similar to - LLNL and Geochemists Workbench when using - llnl.dat as the database file. Values - of Debye-Hückel a and b and bdot (ionic strength - coefficient) are read at fixed temperatures. - Linear interpolation occurs between temperatures. + Added new keyword to make aqueous model similar to + LLNL and Geochemists Workbench when using + llnl.dat as the database file. Values + of Debye-Hückel a and b and bdot (ionic strength + coefficient) are read at fixed temperatures. + Linear interpolation occurs between temperatures. - New options for SOLUTION_SPECIES are - -llnl_gamma a , where a is the ion-size parameter. - -co2_llnl_gamma , indicates the temperature dependent - function for the bdot term given in - -co2_coefs of LLNL_AQUEOUS_MODEL_PARAMETERS - will be used. Applies to uncharged - species only. + New options for SOLUTION_SPECIES are + -llnl_gamma a , where a is the ion-size parameter. + -co2_llnl_gamma , indicates the temperature dependent + function for the bdot term given in + -co2_coefs of LLNL_AQUEOUS_MODEL_PARAMETERS + will be used. Applies to uncharged + species only. LLNL_AQUEOUS_MODEL_PARAMETERS -temperatures - 0.0100 25.0000 60.0000 100.0000 - 150.0000 200.0000 250.0000 300.0000 + 0.0100 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 #debye huckel a (adh) -dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 #debye huckel b (bdh) -dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 -bdot - 0.0394 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0.0000 + 0.0394 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 #cco2 (coefficients for the Drummond (1981) polynomial) -co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 - -0.001606 - + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + - Fixed bug in basic interpreter. A number like "..524" would - cause an infinite loop. + Fixed bug in basic interpreter. A number like "..524" would + cause an infinite loop. - Added function SURF to Basic. - SURF("element", "surface") gives the amount of - element sorbed on "surface". "surface" - should be the surface name, not the - surface-site name (that is, no underscore). + Added function SURF to Basic. + SURF("element", "surface") gives the amount of + element sorbed on "surface". "surface" + should be the surface name, not the + surface-site name (that is, no underscore). - Fixed option to "runge_kutta" from "runge-kutta" to match - documentation for KINETICS. + Fixed option to "runge_kutta" from "runge-kutta" to match + documentation for KINETICS. - Fixed UO2+2 and Mn+2 reaction stoichiometry for Hfo surface complexation - in wateq4f.dat. + Fixed UO2+2 and Mn+2 reaction stoichiometry for Hfo surface complexation + in wateq4f.dat. - Added option for an equilibrium-phase to dissolve only. - "dis" is added at the end of a line defining an equilibrium- - phase. No data fields may be omitted. Should not - be used when adding an alternative reaction. - Example: - EQUILIBRIUM_PHASES - Dolomite 0.0 0.001 dis - R-K integration failed when only the final rate generated - negative concentrations. - Allow decimals in definition of secondary master species, for - example S(0.3). - Fixed bug if description was more than about 85 characters; - now allows about 400 characters. - Fixed bug for surface/exchange sites related to phases. Was - checking internal copies of surfaces/exchange with negative - numbers. - Fixed bug in quick prep that did not set the correct pointer - for gas phases. - Fixed segmentation fault that occurred if all elements for - phase-boundary mineral were not in the solution. - Only applied to a phase used to define concentration - in an initial solution calculation. - Added option to eliminate echo of input file in PRINT - data block. -echo_input T/F turns echoing on - and off. Default is on. - + Added option for an equilibrium-phase to dissolve only. + "dis" is added at the end of a line defining an equilibrium- + phase. No data fields may be omitted. Should not + be used when adding an alternative reaction. + Example: + EQUILIBRIUM_PHASES + Dolomite 0.0 0.001 dis + R-K integration failed when only the final rate generated + negative concentrations. + Allow decimals in definition of secondary master species, for + example S(0.3). + Fixed bug if description was more than about 85 characters; + now allows about 400 characters. + Fixed bug for surface/exchange sites related to phases. Was + checking internal copies of surfaces/exchange with negative + numbers. + Fixed bug in quick prep that did not set the correct pointer + for gas phases. + Fixed segmentation fault that occurred if all elements for + phase-boundary mineral were not in the solution. + Only applied to a phase used to define concentration + in an initial solution calculation. + Added option to eliminate echo of input file in PRINT + data block. -echo_input T/F turns echoing on + and off. Default is on. + ------------------------------------------------------------ Release 2.2: Date: Wed March 1, 2000 ------------------------------------------------------------ - Fixed bug in MIX if no solutions are defined. - Changed printout for surface. - Only gives net surface charge for diffuse layer - calculation. - Prints correct value for the surface charge and - surface charge density for diffuse-layer - calculation. + Fixed bug in MIX if no solutions are defined. + Changed printout for surface. + Only gives net surface charge for diffuse layer + calculation. + Prints correct value for the surface charge and + surface charge density for diffuse-layer + calculation. - Added function EDL to Basic. - EDL("element", "surface") gives the amount of - element in the diffuse layer for "surface". - not including sorbed species. "surface" should - be the surface name, not the surface-site name - (that is, no underscore). + Added function EDL to Basic. + EDL("element", "surface") gives the amount of + element in the diffuse layer for "surface". + not including sorbed species. "surface" should + be the surface name, not the surface-site name + (that is, no underscore). - Special values for "element" include: - "charge" - gives surface charge, equivalents. - "sigma" - surface charge density, C/m**2. - "psi" - potential at the surface, Volts. - "water" - mass of water in the diffuse layer, kg. - Changed distribution to be more consistent with other USGS - water-resources applications. + Special values for "element" include: + "charge" - gives surface charge, equivalents. + "sigma" - surface charge density, C/m**2. + "psi" - potential at the surface, Volts. + "water" - mass of water in the diffuse layer, kg. + Changed distribution to be more consistent with other USGS + water-resources applications. ------------------------------------------------------------ Release 2.1: Date: Wed January 19, 2000 ------------------------------------------------------------ - Added additional #ifdef's for PhreeqcI. - Fixed problem with formats for USER_PUNCH and - others with Microsoft C++ 3 digit - exponents. + Added additional #ifdef's for PhreeqcI. + Fixed problem with formats for USER_PUNCH and + others with Microsoft C++ 3 digit + exponents. Initial Release 2.0: Date: Wed December 15, 1999 Version: C_54 = Version 2.0 - + diff --git a/phreeqc3-examples/CMakeLists.txt b/phreeqc3-examples/CMakeLists.txt index 758e7fe6..4da5d523 100644 --- a/phreeqc3-examples/CMakeLists.txt +++ b/phreeqc3-examples/CMakeLists.txt @@ -1,7 +1,9 @@ cmake_minimum_required (VERSION 3.9) SET(phreeqc_EXAMPLES +co2.dat co2.tsv +co2_VP.dat ex1 ex2 ex2b @@ -17,6 +19,7 @@ ex10 ex11 ex12 ex12a +ex12b ex13a ex13ac ex13b @@ -111,6 +114,18 @@ configure_file ( "co2.tsv" ) +# co2.dat +configure_file ( + "co2.dat" + "co2.dat" + ) + +# co2_VP.dat +configure_file ( + "co2_VP.dat" + "co2_VP.dat" + ) + # # run examples for testing # diff --git a/phreeqc3-examples/co2.dat b/phreeqc3-examples/co2.dat new file mode 100644 index 00000000..42eb366c --- /dev/null +++ b/phreeqc3-examples/co2.dat @@ -0,0 +1,84 @@ +P 25.oC 50.oC 75.oC 100oC +10.7 0.3000 +26.3 0.7068 +35.8 0.9356 +50.1 1.2051 +50.1 1.2203 +75.2 1.3932 +100.2 1.4186 +101.4 1.4339 +136.0 1.4695 +150.4 1.4695 +151.6 1.4898 +176.6 1.5254 +200.5 1.5203 +202.9 1.5610 +249.4 1.5763 +299.5 1.6220 +399.8 1.7237 +9.5 0.1831 +25.3 0.433 +40.5 0.612 +50.6 0.771 +50.7 0.769 +60.6 0.908 +68.2 0.932 +70.8 0.994 +75.3 0.989 +76.0 1.005 +80.8 1.075 +87.2 0.999 +90.9 1.133 +100.9 1.162 +101 1.176 +101.3 1.180 +101.3 1.143 +101.3 1.121 +111.0 1.191 +121.0 1.214 +122.1 1.188 +126.7 1.194 +141.1 1.231 +147.5 1.257 +147.5 1.253 +152.0 1.234 +152.0 1.191 +176.8 1.285 +200 1.307 +201 1.334 +202.7 1.300 +301 1.431 +304.0 1.398 +405.3 1.485 +500 1.599 +608 1.639 +709.3 1.710 +8.4 0.0864 +25.1 0.3051 +51.3 0.5695 +75.2 0.7576 +101.4 0.9153 +150.4 1.0983 +199.3 1.1898 +201.7 1.1898 +299.5 1.3119 +399.8 1.4237 +699.3 1.6729 +3.2 0.025 +5.9 0.054 +9.1 0.088 +11.8 0.116 +14.3 0.145 +17.9 0.183 +22.8 0.231 +25.0 0.239 +50.0 0.454 +75.0 0.637 +100.0 0.788 +150.0 1.014 +197.4 1.133 +200.0 1.146 +300.0 1.317 +400.0 1.445 +493.5 1.599 +700.0 1.718 diff --git a/phreeqc3-examples/co2_VP.dat b/phreeqc3-examples/co2_VP.dat new file mode 100644 index 00000000..da032c14 --- /dev/null +++ b/phreeqc3-examples/co2_VP.dat @@ -0,0 +1,140 @@ +Vm 25ºC 50ºC 100ºC 150ºC +1.195 18.537 +0.955 22.572 +0.796 26.371 +0.684 29.865 +0.596 33.307 +0.528 36.494 +0.476 39.407 +0.432 42.170 +0.490 38.585 +0.324 50.489 +0.246 57.871 +0.200 62.155 +0.058 74.739 +0.053 109.870 +0.049 180.783 +0.046 308.620 +0.043 523.452 +0.040 864.844 +0.038 1325.170 +0.188 63.114 +0.186 63.247 +0.184 63.403 +0.180 63.451 +0.175 63.446 +0.163 63.450 +0.119 63.468 +0.077 63.467 +0.077 63.456 +0.062 63.474 +0.062 63.513 +0.062 63.593 +0.062 63.760 +0.062 64.151 +0.061 65.259 +0.061 65.370 +0.060 67.514 +0.190 62.946 +0.186 63.231 +0.184 63.377 +0.178 63.450 +0.114 63.462 +0.068 63.459 +0.062 63.550 +0.062 64.073 + +1.195 20.445 +0.955 25.026 +0.796 29.397 +0.684 33.475 +0.596 37.559 +0.528 41.400 +0.476 44.982 +0.324 59.524 +0.246 70.782 +0.200 79.158 +0.168 85.738 +0.146 90.682 +0.132 94.048 +0.119 97.232 +0.109 100.111 +0.109 100.118 +0.099 103.257 +0.091 106.665 +0.084 110.491 +0.078 115.297 +0.073 121.776 +0.068 130.848 +0.064 142.376 +0.064 145.229 +0.058 180.898 +0.053 245.038 +0.049 350.279 +0.046 518.686 +0.043 781.537 +0.040 1178.980 +0.038 1697.790 + +1.195 24.2483 +0.955 29.8914 +0.796 35.3693 +0.684 40.5672 +0.596 45.863 +0.528 50.959 +0.476 55.798 +0.490 54.413 +0.324 76.745 +0.246 95.130 +0.200 110.947 +0.168 125.564 +0.146 138.669 +0.132 149.054 +0.119 160.256 +0.109 171.567 +0.099 184.991 +0.091 199.951 +0.084 216.386 +0.078 235.395 +0.073 258.216 +0.068 286.180 +0.064 317.264 +0.064 324.641 +0.058 403.553 +0.053 522.315 +0.049 691.824 +0.043 1289.390 +0.040 1792.290 +0.038 2419.970 + +1.195 28.031 +0.955 34.713 +0.796 41.266 +0.684 47.547 +0.596 54.026 +0.528 60.318 +0.476 66.370 +0.490 64.628 +0.324 93.426 +0.246 111.587 +0.200 141.534 +0.168 164.001 +0.146 185.206 +0.132 202.746 +0.119 222.250 +0.109 242.450 +0.109 242.478 +0.099 266.859 +0.091 294.204 +0.084 324.034 +0.078 357.992 +0.073 397.723 +0.068 444.846 +0.064 495.431 +0.064 507.212 +0.058 628.422 +0.053 799.215 +0.049 1030.05 +0.043 1782.41 +0.040 2384.27 +0.038 3117.01 diff --git a/phreeqc3-examples/ex1.out b/phreeqc3-examples/ex1.out index 1e5dee3b..a6dea035 100644 --- a/phreeqc3-examples/ex1.out +++ b/phreeqc3-examples/ex1.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -124,7 +125,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) Specific Conductance (µS/cm, 25°C) = 52856 Density (g/cm³) = 1.02328 Volume (L) = 1.01278 - Viscosity (mPa s) = 0.96029 + Viscosity (mPa s) = 0.96030 Activity of water = 0.981 Ionic strength (mol/kgw) = 6.704e-01 Mass of water (kg) = 1.000e+00 @@ -141,7 +142,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) Redox couple pe Eh (volts) - N(-3)/N(5) 4.6747 0.2765 + N(-3)/N(5) 4.6753 0.2766 O(-2)/O(0) 12.4061 0.7339 ----------------------------Distribution of species---------------------------- @@ -238,9 +239,9 @@ Mn(2) 3.773e-09 Mn(3) 5.345e-26 Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0) N(-3) 1.724e-06 - NH4+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48 - NH3 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42 - NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 + NH4+ 1.601e-06 9.008e-07 -5.796 -6.045 -0.250 18.48 + NH3 7.301e-08 8.519e-08 -7.137 -7.070 0.067 24.42 + NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92 N(5) 4.847e-06 NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 @@ -248,7 +249,6 @@ Na 4.854e-01 Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 - NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0) O(0) 4.381e-04 O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40 S(6) 2.926e-02 @@ -258,7 +258,7 @@ S(6) 2.926e-02 CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 - NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 + NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92 HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) @@ -271,12 +271,12 @@ Si 7.382e-05 H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) -U(4) 9.706e-22 - U(OH)5- 9.704e-22 7.243e-22 -21.013 -21.140 -0.127 (0) - U(OH)4 1.550e-25 1.809e-25 -24.810 -24.743 0.067 (0) - U+4 0.000e+00 0.000e+00 -47.018 -49.051 -2.032 (0) -U(5) 1.521e-18 - UO2+ 1.521e-18 1.135e-18 -17.818 -17.945 -0.127 (0) +U(4) 9.680e-22 + U(OH)5- 9.679e-22 7.224e-22 -21.014 -21.141 -0.127 (0) + U(OH)4 1.546e-25 1.804e-25 -24.811 -24.744 0.067 (0) + U+4 0.000e+00 0.000e+00 -47.019 -49.052 -2.032 (0) +U(5) 1.519e-18 + UO2+ 1.519e-18 1.134e-18 -17.818 -17.945 -0.127 (0) U(6) 1.437e-08 UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) @@ -313,7 +313,7 @@ U(6) 1.437e-08 Manganite 2.40 27.74 25.34 MnOOH Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O - NH3(g) -8.86 -7.07 1.80 NH3 + NH3(g) -8.87 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 Pyrochroite -8.09 7.11 15.20 Mn(OH)2 Pyrolusite 6.97 48.35 41.38 MnO2:H2O diff --git a/phreeqc3-examples/ex10.out b/phreeqc3-examples/ex10.out index a4bf78c6..0734f3a0 100644 --- a/phreeqc3-examples/ex10.out +++ b/phreeqc3-examples/ex10.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -78,7 +79,7 @@ defined at 298.15 kelvin is valid at the critical temperature.) Log IAP (component 1): -8.338 Log Sum Pi: -8.29736 -Local minimum in the solidus curve coresponding to a maximum +Local minimum in the solidus curve corresponding to a maximum in the minimum stoichiometric saturation curve. Solid mole fraction of component 2: 0.198353 @@ -123,7 +124,7 @@ Initial solution 1. Specific Conductance (µS/cm, 25°C) = 701 Density (g/cm³) = 0.99755 Volume (L) = 1.00310 - Viscosity (mPa s) = 0.89435 + Viscosity (mPa s) = 0.89463 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.134e-02 Mass of water (kg) = 1.000e+00 @@ -206,10 +207,10 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02 pH = 6.058 Charge balance pe = 11.902 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1708 + Specific Conductance (µS/cm, 25°C) = 1684 Density (g/cm³) = 0.99860 Volume (L) = 1.00434 - Viscosity (mPa s) = 0.89962 + Viscosity (mPa s) = 0.92188 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.900e-02 Mass of water (kg) = 9.999e-01 diff --git a/phreeqc3-examples/ex11.out b/phreeqc3-examples/ex11.out index c9b25c64..cdb77f30 100644 --- a/phreeqc3-examples/ex11.out +++ b/phreeqc3-examples/ex11.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -126,7 +127,7 @@ Initial solution 1. Initial solution for column Activity of water = 1.000 Ionic strength (mol/kgw) = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.017e-18 + Total alkalinity (eq/kg) = -1.027e-18 Temperature (°C) = 25.00 Electrical balance (eq) = -9.088e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -150,7 +151,6 @@ N(5) 1.200e-03 NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.49 Na 1.000e-03 Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.47 - NaOH 9.666e-21 9.668e-21 -20.015 -20.015 0.000 (0) O(0) 5.351e-04 O2 2.676e-04 2.676e-04 -3.573 -3.572 0.000 30.40 diff --git a/phreeqc3-examples/ex11trn.sel b/phreeqc3-examples/ex11trn.sel index c1c2d809..c7d13157 100644 --- a/phreeqc3-examples/ex11trn.sel +++ b/phreeqc3-examples/ex11trn.sel @@ -56,27 +56,27 @@ 54 8.761960899973e-04 1.119606249493e-03 3.238039099878e-04 0.000000000000e+00 1.362500000000e+00 55 8.344533301406e-04 1.131625845338e-03 3.655466698441e-04 0.000000000000e+00 1.387500000000e+00 56 7.847919650475e-04 1.142020362045e-03 4.152080349369e-04 0.000000000000e+00 1.412500000000e+00 - 57 7.284538372959e-04 1.150973656035e-03 4.715461626881e-04 3.531139650212e-28 1.437500000000e+00 - 58 6.674661295231e-04 1.158656441394e-03 5.325338704605e-04 4.216133178351e-26 1.462500000000e+00 + 57 7.284538372959e-04 1.150973656035e-03 4.715461626881e-04 3.531139650213e-28 1.437500000000e+00 + 58 6.674661295231e-04 1.158656441394e-03 5.325338704605e-04 4.216133178352e-26 1.462500000000e+00 59 6.042301758578e-04 1.165225432017e-03 5.957698241254e-04 2.112623929847e-24 1.487500000000e+00 - 60 5.410707042902e-04 1.170823053923e-03 6.589292956926e-04 9.154192241146e-23 1.512500000000e+00 - 61 4.799177066706e-04 1.175577598779e-03 7.200822933118e-04 3.514353871101e-21 1.537500000000e+00 - 62 4.221746364521e-04 1.179603706071e-03 7.778253635299e-04 1.207213754641e-19 1.562500000000e+00 - 63 3.687296865690e-04 1.183003078326e-03 8.312703134126e-04 3.694071268300e-18 1.587500000000e+00 + 60 5.410707042902e-04 1.170823053923e-03 6.589292956926e-04 9.154192241148e-23 1.512500000000e+00 + 61 4.799177066706e-04 1.175577598779e-03 7.200822933118e-04 3.514353871102e-21 1.537500000000e+00 + 62 4.221746364521e-04 1.179603706071e-03 7.778253635299e-04 1.207213754642e-19 1.562500000000e+00 + 63 3.687296865690e-04 1.183003078326e-03 8.312703134126e-04 3.694071268301e-18 1.587500000000e+00 64 3.200378094467e-04 1.185865350144e-03 8.799621905343e-04 1.035721724513e-16 1.612500000000e+00 - 65 2.762284431584e-04 1.188269047043e-03 9.237715568171e-04 2.657316487699e-15 1.637500000000e+00 - 66 2.371960440990e-04 1.190282583741e-03 9.628039557559e-04 6.272120678983e-14 1.662500000000e+00 + 65 2.762284431584e-04 1.188269047043e-03 9.237715568171e-04 2.657316487700e-15 1.637500000000e+00 + 66 2.371960440990e-04 1.190282583741e-03 9.628039557559e-04 6.272120678985e-14 1.662500000000e+00 67 2.026802660677e-04 1.191965263410e-03 9.973197311041e-04 1.404108206640e-12 1.687500000000e+00 - 68 1.723175379753e-04 1.193368249524e-03 1.027682402586e-03 2.970943178733e-11 1.712500000000e+00 - 69 1.456986526365e-04 1.194535490349e-03 1.054300174205e-03 5.865691832664e-10 1.737500000000e+00 + 68 1.723175379753e-04 1.193368249524e-03 1.027682402586e-03 2.970943178734e-11 1.712500000000e+00 + 69 1.456986526365e-04 1.194535490349e-03 1.054300174205e-03 5.865691832666e-10 1.737500000000e+00 70 1.223834694923e-04 1.195504582884e-03 1.077593516927e-03 1.150677988345e-08 1.762500000000e+00 71 1.019262303182e-04 1.196307568531e-03 1.097657241059e-03 2.082643005567e-07 1.787500000000e+00 - 72 8.381480436917e-05 1.196971656899e-03 1.109525476375e-03 3.329859617447e-06 1.812500000000e+00 - 73 6.668225222783e-05 1.197519877322e-03 1.024937206784e-03 5.419027048444e-05 1.837500000000e+00 + 72 8.381480436917e-05 1.196971656899e-03 1.109525476375e-03 3.329859617448e-06 1.812500000000e+00 + 73 6.668225222783e-05 1.197519877322e-03 1.024937206784e-03 5.419027048446e-05 1.837500000000e+00 74 5.053198367604e-05 1.197971659937e-03 7.350507107061e-04 2.072086528030e-04 1.862500000000e+00 - 75 3.879701357395e-05 1.198343349753e-03 5.356918142768e-04 3.127555860708e-04 1.887500000000e+00 + 75 3.879701357395e-05 1.198343349753e-03 5.356918142767e-04 3.127555860708e-04 1.887500000000e+00 76 3.007678322722e-05 1.198648658204e-03 4.021188008094e-04 3.839022079790e-04 1.912500000000e+00 - 77 2.344463549483e-05 1.198899057198e-03 3.068522371412e-04 4.348515636801e-04 1.937500000000e+00 + 77 2.344463549483e-05 1.198899057198e-03 3.068522371411e-04 4.348515636801e-04 1.937500000000e+00 78 1.834047972307e-05 1.199104120993e-03 2.366187847945e-04 4.725203677398e-04 1.962500000000e+00 79 1.438416333582e-05 1.199271821253e-03 1.838015689086e-04 5.009071338768e-04 1.987500000000e+00 80 1.130287552755e-05 1.199408780437e-03 1.435541337153e-04 5.225714953778e-04 2.012500000000e+00 @@ -91,8 +91,8 @@ 89 1.346733078607e-06 1.199913211686e-03 1.756522033724e-05 5.905440232928e-04 2.237500000000e+00 90 1.065752199293e-06 1.199930171882e-03 1.401446577327e-05 5.924598910143e-04 2.262500000000e+00 91 8.435890597776e-07 1.199943859609e-03 1.119149963194e-05 5.939824556550e-04 2.287500000000e+00 - 92 6.678659094764e-07 1.199954896813e-03 8.944331673377e-06 5.951939012093e-04 2.312500000000e+00 - 93 5.288312745990e-07 1.199963789378e-03 7.153523668295e-06 5.961588225292e-04 2.337500000000e+00 + 92 6.678659094763e-07 1.199954896813e-03 8.944331673377e-06 5.951939012093e-04 2.312500000000e+00 + 93 5.288312745990e-07 1.199963789378e-03 7.153523668294e-06 5.961588225292e-04 2.337500000000e+00 94 4.187957414427e-07 1.199970948301e-03 5.724978921457e-06 5.969281126691e-04 2.362500000000e+00 95 3.316912256408e-07 1.199976707113e-03 4.584400974714e-06 5.975419539002e-04 2.387500000000e+00 96 2.627259549757e-07 1.199981336185e-03 3.673012861562e-06 5.980321305921e-04 2.412500000000e+00 diff --git a/phreeqc3-examples/ex12.out b/phreeqc3-examples/ex12.out index 3ce78bc9..9058b864 100644 --- a/phreeqc3-examples/ex12.out +++ b/phreeqc3-examples/ex12.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/phreeqc3-examples/ex12.sel b/phreeqc3-examples/ex12.sel index 5bafa096..50a93134 100644 --- a/phreeqc3-examples/ex12.sel +++ b/phreeqc3-examples/ex12.sel @@ -64,63 +64,63 @@ 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.166666 2.173421535788e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01 - 0.499999 1.732877881413e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01 - 0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01 - 1.16667 9.764795286473e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01 - 1.5 6.876991640216e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01 - 1.83333 4.633455928133e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01 - 2.16666 2.983966658034e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00 - 2.5 1.835677067050e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00 - 2.83333 1.078314727713e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00 - 3.16666 6.047305557783e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00 - 3.5 3.237709470080e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00 - 3.83333 1.655104664086e-01 1.651896628001e-01 2.383481033299e+01 2.816701882844e+00 - 4.16666 8.080257204240e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00 - 4.5 3.768568646672e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00 - 4.83333 1.679767756894e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00 - 5.16666 7.158752063679e-03 7.134045500782e-03 2.399286595322e+01 8.331126368298e-01 - 5.49999 2.918449214332e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01 - 5.83333 1.138722696040e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01 - 6.16666 4.254688736287e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01 - 6.49999 1.523139982618e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01 - 6.83333 5.227267557720e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01 - 7.16666 1.720732480116e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02 - 7.49999 5.436192373459e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02 - 7.83333 1.649130959657e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02 - 8.16666 4.806491381349e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02 - 8.49999 1.346725366297e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02 - 8.83332 3.634765898121e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03 - 9.16666 9.688623034758e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03 - 9.49999 3.521368975345e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03 - 9.83332 5.266906600210e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03 - 10.1667 1.826871464229e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03 - 10.5 6.734356349056e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03 - 10.8333 2.402639314420e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03 - 11.1667 8.242843018529e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02 - 11.5 2.716922549622e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02 - 11.8333 8.598959192629e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02 - 12.1667 2.611819663843e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02 - 12.5 7.608967015818e-05 7.566701745618e-05 2.399992433285e+01 8.822247450200e-02 - 12.8333 2.124941138159e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01 - 13.1667 5.685367828663e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01 - 13.5 1.456506511045e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01 - 13.8333 3.570772369452e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01 - 14.1667 8.372702446682e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01 - 14.5 1.876668623423e-02 1.871028306261e-02 2.398128971588e+01 6.972801618698e-01 - 14.8333 4.018855158439e-02 4.008246069532e-02 2.395991753791e+01 9.242091443386e-01 - 15.1667 8.218587185627e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00 - 15.5 1.604262488969e-01 1.601100284715e-01 2.383988996925e+01 1.539191520808e+00 - 15.8333 2.987859018573e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00 - 16.1667 5.307585250720e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00 - 16.5 8.989956902916e-01 8.979611508074e-01 2.310203884528e+01 2.896121734265e+00 - 16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434101e+00 - 17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732561e+00 - 17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608377e+00 - 17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898756e+00 - 18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00 - 18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00 - 18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769770e+00 - 19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340318e+00 - 19.5 1.189711477283e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00 - 19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188889e+00 + 0.166666 2.173421535646e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01 + 0.499999 1.732877881136e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01 + 0.833333 1.328084086481e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01 + 1.16667 9.764795284605e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01 + 1.5 6.876991639258e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01 + 1.83333 4.633455927868e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01 + 2.16666 2.983966658160e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00 + 2.5 1.835677067321e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00 + 2.83333 1.078314727984e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00 + 3.16666 6.047305559881e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00 + 3.5 3.237709471477e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00 + 3.83333 1.655104664919e-01 1.651896628002e-01 2.383481033299e+01 2.816701882844e+00 + 4.16666 8.080257208790e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00 + 4.5 3.768568648974e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00 + 4.83333 1.679767757983e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00 + 5.16666 7.158752068527e-03 7.134045500783e-03 2.399286595322e+01 8.331126368298e-01 + 5.49999 2.918449216371e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01 + 5.83333 1.138722696853e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01 + 6.16666 4.254688739372e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01 + 6.49999 1.523139983733e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01 + 6.83333 5.227267561574e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01 + 7.16666 1.720732481390e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02 + 7.49999 5.436192377492e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02 + 7.83333 1.649130960882e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02 + 8.16666 4.806491384918e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02 + 8.49999 1.346725367296e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02 + 8.83332 3.634765900813e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03 + 9.16666 9.688623041821e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03 + 9.49999 3.521368977494e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03 + 9.83332 5.266906602284e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03 + 10.1667 1.826871464878e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03 + 10.5 6.734356351424e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03 + 10.8333 2.402639315261e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03 + 11.1667 8.242843021403e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02 + 11.5 2.716922550563e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02 + 11.8333 8.598959195576e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02 + 12.1667 2.611819664726e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02 + 12.5 7.608967018345e-05 7.566701745618e-05 2.399992433285e+01 8.822247450201e-02 + 12.8333 2.124941138848e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01 + 13.1667 5.685367830447e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01 + 13.5 1.456506511482e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01 + 13.8333 3.570772370464e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01 + 14.1667 8.372702448878e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01 + 14.5 1.876668623866e-02 1.871028306262e-02 2.398128971588e+01 6.972801618698e-01 + 14.8333 4.018855159260e-02 4.008246069532e-02 2.395991753791e+01 9.242091443387e-01 + 15.1667 8.218587186998e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00 + 15.5 1.604262489166e-01 1.601100284715e-01 2.383988996925e+01 1.539191520809e+00 + 15.8333 2.987859018794e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00 + 16.1667 5.307585250826e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00 + 16.5 8.989956902585e-01 8.979611508074e-01 2.310203884528e+01 2.896121734266e+00 + 16.8333 1.451582042860e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00 + 17.1666 2.233972730531e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00 + 17.5 3.276610345963e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00 + 17.8333 4.580032364282e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00 + 18.1666 6.101263068319e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00 + 18.5 7.746550871479e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00 + 18.8333 9.375124347455e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00 + 19.1666 1.081616435426e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00 + 19.5 1.189711476997e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00 + 19.8333 1.247718192013e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00 diff --git a/phreeqc3-examples/ex12a.out b/phreeqc3-examples/ex12a.out index f8fc81e7..b66ac9d5 100644 --- a/phreeqc3-examples/ex12a.out +++ b/phreeqc3-examples/ex12a.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/phreeqc3-examples/ex12a.sel b/phreeqc3-examples/ex12a.sel index ed20e23d..4ad41f40 100644 --- a/phreeqc3-examples/ex12a.sel +++ b/phreeqc3-examples/ex12a.sel @@ -21,26 +21,26 @@ 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11 - 0.5 1.686181418415e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04 - 1.5 6.421492325960e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04 - 2.5 1.759908541854e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161037e-05 - 3.5 3.571924631562e-01 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7.457991576092e+00 + 19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00 -99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 diff --git a/phreeqc3-examples/ex12b b/phreeqc3-examples/ex12b new file mode 100644 index 00000000..0130b7dc --- /dev/null +++ b/phreeqc3-examples/ex12b @@ -0,0 +1,93 @@ +DATABASE ../database/phreeqc.dat +#PRINT +# -reset false + +TITLE Example 12b.--Compare traditional and multicomponent diffusive transport of heat and solutes. + Multicomponent diffusion coefficients decrease with the viscosity of the solution, changing more as temperature decreases. + +SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet + temp 24; Na 24; Cl 24 +SOLUTION 1-31 24 mM KBr, initial temp 0C + temp 0; K 24; Br 24 +EXCHANGE_SPECIES + K+ + X- = KX +EXCHANGE 1-31 + KX 0.048 +END +TRANSPORT + -cells 10 + -lengths 0.3333333 + -shifts 1 + -flow_direction diffusion + -boundary_conditions constant closed + -thermal_diffusion 3.0 # heat is retarded equal to Na + -diffusion_coefficient 0.3e-9 # m^2/s +# -multi_d true 0.3e-9 1 0.05 1.0 false +# -implicit true + -time_step 1.0e+9 1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122 +USER_GRAPH 1 Example 12b + -headings Tradit:Na Cl TC Analyt + # -headings TC Analyt + -chart_title "Compare traditional and multicomponent diffusive transport" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER", "DEGREES CELSIUS" + -initial_solutions false + -plot_concentration_vs x + -axis_scale sy_axis 0 + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = Plus + 30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus + 40 PLOT_XY x, TC, symbol = XCross, y-axis 2 : print tc, diff_c("Cl-") + 50 if (x > 10 OR SIM_TIME <= 0) THEN END + 60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 70 READ a1, a2, a3, a4, a5, a6 +# Calculate and plot Cl analytical... + 80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 + 100 PLOT_XY x, 24 * erfc, color = Green, symbol = Square, symbol_size = 8,\ + line_width = 0 +# Calculate and plot 3 times retarded Na and temperature analytical... + 110 z = z * SQRT(3.0) + 120 GOSUB 2000 + 130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Square, symbol_size = 8,\ + line_width = 0 + 140 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN + -end +END + +# Reinitialize the column... +copy cell 31 1-30 +END +TRANSPORT +-shifts 1 + -multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout + -thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na +USER_GRAPH 1 Example 12b + -headings MultiD&Visc:Na Cl TC + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red + 30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green + 40 PLOT_XY x, TC, symbol = Circle, line_width = 0, symbol_size = 5, y-axis 2, color = Blue +END +# Reinitialize the column... +copy cell 31 1-30 +USER_GRAPH 1; -connect_simulations false +END +TRANSPORT +-shifts 1 + -multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout + -thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na + -implicit true 3 -12 # max_mixf = 3, min_dif_LM = -12 +USER_GRAPH 1 Example 12b + -headings MultiD&Visc&Implicit:Na Cl TC + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Red + 30 PLOT_XY x, TOT("Cl")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Green + 40 PLOT_XY x, TC, symbol = XCross, line_width = 0, symbol_size = 9, y-axis 2, color = Blue +END diff --git a/phreeqc3-examples/ex12b.out b/phreeqc3-examples/ex12b.out new file mode 100644 index 00000000..291017e7 --- /dev/null +++ b/phreeqc3-examples/ex12b.out @@ -0,0 +1,5234 @@ + Input file: ex12b + Output file: ex12b.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + MEAN_GAMMAS + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + DATABASE ../database/phreeqc.dat + TITLE Example 12b.--Compare traditional and multicomponent diffusive transport of heat and solutes. + Multicomponent diffusion coefficients decrease with the viscosity of the solution, changing more as temperature decreases. + SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet + temp 24 + Na 24 + Cl 24 + SOLUTION 1-31 24 mM KBr, initial temp 0C + temp 0 + K 24 + Br 24 + EXCHANGE_SPECIES + K+ + X- = KX + EXCHANGE 1-31 + KX 0.048 + END +----- +TITLE +----- + + Example 12b.--Compare traditional and multicomponent diffusive transport of heat and solutes. + Multicomponent diffusion coefficients decrease with the viscosity of the solution, changing more as temperature decreases. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(297 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 1. 24 mM KBr, initial temp 0C + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (8 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 1.848e-25 + H2 9.239e-26 9.290e-26 -25.034 -25.032 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.126 -51.123 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -22.02 -25.03 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -48.46 -51.12 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 0. Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet +Using exchange 1. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 3.146e-02 3.146e-02 6.554e-01 0.000 + NaX 1.654e-02 1.654e-02 3.446e-01 -0.063 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + K 1.654e-02 1.654e-02 + Na 7.460e-03 7.460e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = -1.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 3061 + Density (g/cm³) = 0.99839 + Volume (L) = 1.00329 + Viscosity (mPa s) = 0.91170 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-15 + H2 7.109e-16 7.148e-16 -15.148 -15.146 0.002 28.61 +K 1.654e-02 + K+ 1.654e-02 1.419e-02 -1.781 -1.848 -0.067 9.08 +Na 7.460e-03 + Na+ 7.460e-03 6.447e-03 -2.127 -2.191 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.415 -62.413 0.002 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(297 K, 1 atm) + + H2(g) -12.05 -15.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -5.45 -3.88 1.57 NaCl + O2(g) -59.53 -62.41 -2.89 O2 + Sylvite -4.43 -3.53 0.89 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + TRANSPORT + cells 10 + lengths 0.3333333 + shifts 1 + flow_direction diffusion + boundary_conditions constant closed + thermal_diffusion 3.0 # heat is retarded equal to Na + diffusion_coefficient 0.3e-9 # m^2/s + time_step 1.0e+9 1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122 + USER_GRAPH 1 Example 12b +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. +WARNING: No dispersivities were read; disp = 0 assumed. + -headings Tradit:Na Cl TC Analyt + -chart_title "Compare traditional and multicomponent diffusive transport" + -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER", "DEGREES CELSIUS" + -initial_solutions false + -plot_concentration_vs x + -axis_scale sy_axis 0 + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = Plus + 30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus + 40 PLOT_XY x, TC, symbol = XCross, y-axis 2 : print tc, diff_c("Cl-") + 50 if (x > 10 OR SIM_TIME <= 0) THEN END + 60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 70 READ a1, a2, a3, a4, a5, a6 + 80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 + 100 PLOT_XY x, 24 * erfc, color = Green, symbol = Square, symbol_size = 8, line_width = 0 + 110 z = z * SQRT(3.0) + 120 GOSUB 2000 + 130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Square, symbol_size = 8, line_width = 0 + 140 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN + -end + END +------------------------------------ +Beginning of transport calculations. +------------------------------------ + +------------------------------- +Equilibrating initial solutions +------------------------------- + +Using solution 0. Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(297 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 1. 24 mM KBr, initial temp 0C +Using exchange 1. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 2. 24 mM KBr, initial temp 0C +Using exchange 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (26 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 3. 24 mM KBr, initial temp 0C +Using exchange 3. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (39 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 4. 24 mM KBr, initial temp 0C +Using exchange 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (52 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 5. 24 mM KBr, initial temp 0C +Using exchange 5. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (65 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 6. 24 mM KBr, initial temp 0C +Using exchange 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (78 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 7. 24 mM KBr, initial temp 0C +Using exchange 7. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (91 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 8. 24 mM KBr, initial temp 0C +Using exchange 8. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (104 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 9. 24 mM KBr, initial temp 0C +Using exchange 9. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (117 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 10. 24 mM KBr, initial temp 0C +Using exchange 10. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (130 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +WARNING: +Calculating transport: 10 (mobile) cells, 1 shifts, 13 mixruns... + + +Transport step 1. Mixrun 1. + +Transport step 1. Mixrun 2. + +Transport step 1. Mixrun 3. + +Transport step 1. Mixrun 4. + +Transport step 1. Mixrun 5. + +Transport step 1. Mixrun 6. + +Transport step 1. Mixrun 7. + +Transport step 1. Mixrun 8. + +Transport step 1. Mixrun 9. + +Transport step 1. Mixrun 10. + +Transport step 1. Mixrun 11. + +Transport step 1. Mixrun 12. + +Transport step 1. Mixrun 13. + +Using solution 0. Solution after simulation 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(297 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 1. +Using exchange 1. Exchange assemblage after simulation 2. + +Mixture 1. + + 4.154e-01 Solution 0 Solution after simulation 2. + 3.769e-01 Solution 1 Solution after simulation 2. + 2.077e-01 Solution 2 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + NaX 3.418e-02 3.418e-02 7.121e-01 -0.063 + KX 1.382e-02 1.382e-02 2.879e-01 0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.098e-03 4.098e-03 + Cl 1.990e-02 1.990e-02 + K 7.678e-03 7.678e-03 + Na 1.632e-02 1.632e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.086 Charge balance + pe = 12.300 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 16°C) = 2435 + Density (g/cm³) = 1.00009 + Volume (L) = 1.00162 + Viscosity (mPa s) = 1.09808 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.086e-08 + Temperature (°C) = 16.41 + Pressure (atm) = 1.00 + Electrical balance (eq) = 2.086e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.278e-08 8.203e-08 -7.033 -7.086 -0.053 0.00 + OH- 7.242e-08 6.218e-08 -7.140 -7.206 -0.066 -4.40 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.04 +Br 4.098e-03 + Br- 4.098e-03 3.507e-03 -2.387 -2.455 -0.068 24.19 +Cl 1.990e-02 + Cl- 1.990e-02 1.712e-02 -1.701 -1.766 -0.065 17.86 + HCl 4.984e-10 5.103e-10 -9.302 -9.292 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.887 -41.885 0.002 28.62 +K 7.678e-03 + K+ 7.678e-03 6.599e-03 -2.115 -2.181 -0.066 8.79 +Na 1.632e-02 + Na+ 1.632e-02 1.413e-02 -1.787 -1.850 -0.063 -1.81 +O(0) 6.791e-12 + O2 3.395e-12 3.414e-12 -11.469 -11.467 0.002 29.65 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(289 K, 1 atm) + + H2(g) -38.81 -41.88 -3.08 H2 + H2O(g) -1.73 -0.00 1.73 H2O + Halite -5.18 -3.62 1.56 NaCl + O2(g) -8.64 -11.47 -2.82 O2 + Sylvite -4.80 -3.95 0.86 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 2. +Using exchange 2. Exchange assemblage after simulation 2. + +Mixture 2. + + 2.077e-01 Solution 1 Solution after simulation 2. + 5.846e-01 Solution 2 Solution after simulation 2. + 2.077e-01 Solution 3 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 3.576e-02 3.576e-02 7.450e-01 0.000 + NaX 1.224e-02 1.224e-02 2.550e-01 -0.062 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.158e-02 1.158e-02 + Cl 1.242e-02 1.242e-02 + K 1.854e-02 1.854e-02 + Na 5.464e-03 5.464e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.138 Charge balance + pe = 13.226 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 6°C) = 2040 + Density (g/cm³) = 1.00154 + Volume (L) = 1.00067 + Viscosity (mPa s) = 1.47979 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.042e-08 + Temperature (°C) = 5.80 + Pressure (atm) = 1.00 + Electrical balance (eq) = 5.042e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.216e-08 7.276e-08 -7.085 -7.138 -0.053 0.00 + OH- 3.204e-08 2.757e-08 -7.494 -7.560 -0.065 -5.30 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 1.158e-02 + Br- 1.158e-02 9.936e-03 -1.936 -2.003 -0.067 23.24 +Cl 1.242e-02 + Cl- 1.242e-02 1.071e-02 -1.906 -1.970 -0.064 17.14 + HCl 2.953e-10 3.023e-10 -9.530 -9.520 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.792 -43.790 0.002 28.63 +K 1.854e-02 + K+ 1.854e-02 1.597e-02 -1.732 -1.797 -0.065 8.25 +Na 5.464e-03 + Na+ 5.464e-03 4.742e-03 -2.262 -2.324 -0.062 -2.69 +O(0) 7.479e-12 + O2 3.739e-12 3.760e-12 -11.427 -11.425 0.002 28.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(278 K, 1 atm) + + H2(g) -40.75 -43.79 -3.04 H2 + H2O(g) -2.03 -0.00 2.03 H2O + Halite -5.85 -4.29 1.55 NaCl + O2(g) -8.70 -11.42 -2.72 O2 + Sylvite -4.56 -3.77 0.80 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 3. +Using exchange 3. Exchange assemblage after simulation 2. + +Mixture 3. + + 2.077e-01 Solution 2 Solution after simulation 2. + 5.846e-01 Solution 3 Solution after simulation 2. + 2.077e-01 Solution 4 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.514e-02 4.514e-02 9.405e-01 0.000 + NaX 2.855e-03 2.855e-03 5.948e-02 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.728e-02 1.728e-02 + Cl 6.719e-03 6.719e-03 + K 2.276e-02 2.276e-02 + Na 1.241e-03 1.241e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.090 Charge balance + pe = 13.856 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 1°C) = 1862 + Density (g/cm³) = 1.00177 + Volume (L) = 1.00076 + Viscosity (mPa s) = 1.70216 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.292e-08 + Temperature (°C) = 1.44 + Pressure (atm) = 1.00 + Electrical balance (eq) = 7.292e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.168e-08 8.125e-08 -7.038 -7.090 -0.052 0.00 + OH- 1.895e-08 1.632e-08 -7.722 -7.787 -0.065 -5.84 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 1.728e-02 + Br- 1.728e-02 1.484e-02 -1.762 -1.829 -0.066 22.70 +Cl 6.719e-03 + Cl- 6.719e-03 5.798e-03 -2.173 -2.237 -0.064 16.70 + HCl 1.835e-10 1.879e-10 -9.736 -9.726 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.935 -44.932 0.002 28.64 +K 2.276e-02 + K+ 2.276e-02 1.962e-02 -1.643 -1.707 -0.064 7.95 +Na 1.241e-03 + Na+ 1.241e-03 1.078e-03 -2.906 -2.967 -0.061 -3.16 +O(0) 3.370e-11 + O2 1.685e-11 1.694e-11 -10.773 -10.771 0.002 27.74 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(274 K, 1 atm) + + H2(g) -41.91 -44.93 -3.02 H2 + H2O(g) -2.17 -0.00 2.17 H2O + Halite -6.75 -5.20 1.55 NaCl + O2(g) -8.10 -10.77 -2.68 O2 + Sylvite -4.72 -3.94 0.77 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 4. +Using exchange 4. Exchange assemblage after simulation 2. + +Mixture 4. + + 2.077e-01 Solution 3 Solution after simulation 2. + 5.846e-01 Solution 4 Solution after simulation 2. + 2.077e-01 Solution 5 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.753e-02 4.753e-02 9.902e-01 0.000 + NaX 4.680e-04 4.680e-04 9.751e-03 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.089e-02 2.089e-02 + Cl 3.110e-03 3.110e-03 + K 2.380e-02 2.380e-02 + Na 2.021e-04 2.021e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.043 Charge balance + pe = 14.257 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1813 + Density (g/cm³) = 1.00186 + Volume (L) = 1.00085 + Viscosity (mPa s) = 1.77161 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.717e-08 + Temperature (°C) = 0.26 + Pressure (atm) = 1.00 + Electrical balance (eq) = 8.717e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.022e-07 9.060e-08 -6.991 -7.043 -0.052 0.00 + OH- 1.513e-08 1.304e-08 -7.820 -7.885 -0.065 -6.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.089e-02 + Br- 2.089e-02 1.794e-02 -1.680 -1.746 -0.066 22.53 +Cl 3.110e-03 + Cl- 3.110e-03 2.684e-03 -2.507 -2.571 -0.064 16.57 + HCl 9.542e-11 9.769e-11 -10.020 -10.010 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.635 -45.633 0.002 28.64 +K 2.380e-02 + K+ 2.380e-02 2.052e-02 -1.623 -1.688 -0.064 7.86 +Na 2.021e-04 + Na+ 2.021e-04 1.755e-04 -3.694 -3.756 -0.061 -3.30 +O(0) 3.001e-10 + O2 1.501e-10 1.509e-10 -9.824 -9.821 0.002 27.53 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.62 -45.63 -3.01 H2 + H2O(g) -2.20 -0.00 2.20 H2O + Halite -7.88 -6.33 1.55 NaCl + O2(g) -7.16 -9.82 -2.66 O2 + Sylvite -5.02 -4.26 0.77 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 5. +Using exchange 5. Exchange assemblage after simulation 2. + +Mixture 5. + + 2.077e-01 Solution 4 Solution after simulation 2. + 5.846e-01 Solution 5 Solution after simulation 2. + 2.077e-01 Solution 6 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.794e-02 4.794e-02 9.988e-01 0.000 + NaX 5.659e-05 5.659e-05 1.179e-03 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.278e-02 2.278e-02 + Cl 1.216e-03 1.216e-03 + K 2.398e-02 2.398e-02 + Na 2.441e-05 2.441e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.017 Charge balance + pe = 14.153 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00192 + Volume (L) = 1.00088 + Viscosity (mPa s) = 1.78531 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.465e-08 + Temperature (°C) = 0.04 + Pressure (atm) = 1.00 + Electrical balance (eq) = 9.465e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.085e-07 9.622e-08 -6.964 -7.017 -0.052 0.00 + OH- 1.393e-08 1.201e-08 -7.856 -7.921 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.278e-02 + Br- 2.278e-02 1.957e-02 -1.642 -1.708 -0.066 22.49 +Cl 1.216e-03 + Cl- 1.216e-03 1.049e-03 -2.915 -2.979 -0.064 16.54 + HCl 3.967e-11 4.061e-11 -10.402 -10.391 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.374 -45.371 0.002 28.65 +K 2.398e-02 + K+ 2.398e-02 2.068e-02 -1.620 -1.685 -0.064 7.84 +Na 2.441e-05 + Na+ 2.441e-05 2.120e-05 -4.613 -4.674 -0.061 -3.33 +O(0) 7.373e-11 + O2 3.687e-11 3.707e-11 -10.433 -10.431 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.36 -45.37 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -9.20 -7.65 1.55 NaCl + O2(g) -7.77 -10.43 -2.66 O2 + Sylvite -5.43 -4.66 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 6. +Using exchange 6. Exchange assemblage after simulation 2. + +Mixture 6. + + 2.077e-01 Solution 5 Solution after simulation 2. + 5.846e-01 Solution 6 Solution after simulation 2. + 2.077e-01 Solution 7 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.799e-02 4.799e-02 9.999e-01 0.000 + NaX 5.158e-06 5.158e-06 1.074e-04 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.360e-02 2.360e-02 + Cl 3.957e-04 3.957e-04 + K 2.400e-02 2.400e-02 + Na 2.224e-06 2.224e-06 + +----------------------------Description of solution---------------------------- + + pH = 7.005 Charge balance + pe = 13.211 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1804 + Density (g/cm³) = 1.00195 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78721 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.789e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.787e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.114e-07 9.876e-08 -6.953 -7.005 -0.052 0.00 + OH- 1.353e-08 1.166e-08 -7.869 -7.933 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.360e-02 + Br- 2.360e-02 2.027e-02 -1.627 -1.693 -0.066 22.49 +Cl 3.957e-04 + Cl- 3.957e-04 3.416e-04 -3.403 -3.466 -0.064 16.53 + HCl 1.326e-11 1.357e-11 -10.878 -10.867 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.467 -43.464 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +Na 2.224e-06 + Na+ 2.224e-06 1.932e-06 -5.653 -5.714 -0.061 -3.34 +O(0) 1.099e-14 + O2 5.495e-15 5.525e-15 -14.260 -14.258 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -40.45 -43.46 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -10.73 -9.18 1.55 NaCl + O2(g) -11.60 -14.26 -2.66 O2 + Sylvite -5.91 -5.15 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 7. +Using exchange 7. Exchange assemblage after simulation 2. + +Mixture 7. + + 2.077e-01 Solution 6 Solution after simulation 2. + 5.846e-01 Solution 7 Solution after simulation 2. + 2.077e-01 Solution 8 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 3.567e-07 3.567e-07 7.432e-06 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.389e-02 2.389e-02 + Cl 1.056e-04 1.056e-04 + K 2.400e-02 2.400e-02 + Na 1.538e-07 1.538e-07 + +----------------------------Description of solution---------------------------- + + pH = 7.001 Charge balance + pe = 13.764 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1804 + Density (g/cm³) = 1.00196 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78739 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.903e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.900e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.124e-07 9.967e-08 -6.949 -7.001 -0.052 0.00 + OH- 1.341e-08 1.155e-08 -7.873 -7.937 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.389e-02 + Br- 2.389e-02 2.052e-02 -1.622 -1.688 -0.066 22.49 +Cl 1.056e-04 + Cl- 1.056e-04 9.118e-05 -3.976 -4.040 -0.064 16.53 + HCl 3.571e-12 3.656e-12 -11.447 -11.437 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.566 -44.563 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +Na 1.538e-07 + Na+ 1.538e-07 1.336e-07 -6.813 -6.874 -0.061 -3.34 +O(0) 1.729e-12 + O2 8.646e-13 8.694e-13 -12.063 -12.061 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -41.55 -44.56 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -12.46 -10.91 1.55 NaCl + O2(g) -9.40 -12.06 -2.66 O2 + Sylvite -6.49 -5.72 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 8. +Using exchange 8. Exchange assemblage after simulation 2. + +Mixture 8. + + 2.077e-01 Solution 7 Solution after simulation 2. + 5.846e-01 Solution 8 Solution after simulation 2. + 2.077e-01 Solution 9 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 1.866e-08 1.866e-08 3.887e-07 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.398e-02 2.398e-02 + Cl 2.266e-05 2.266e-05 + K 2.400e-02 2.400e-02 + Na 8.045e-09 8.045e-09 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.704 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.936e-08 + Temperature (°C) = 0.00 + Pressure (atm) = 1.00 + Electrical balance (eq) = 9.932e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.127e-07 9.993e-08 -6.948 -7.000 -0.052 0.00 + OH- 1.337e-08 1.152e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.398e-02 + Br- 2.398e-02 2.059e-02 -1.620 -1.686 -0.066 22.49 +Cl 2.266e-05 + Cl- 2.266e-05 1.956e-05 -4.645 -4.709 -0.064 16.53 + HCl 7.682e-13 7.865e-13 -12.115 -12.104 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.444 -44.441 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +Na 8.045e-09 + Na+ 8.045e-09 6.989e-09 -8.094 -8.156 -0.061 -3.34 +O(0) 9.863e-13 + O2 4.932e-13 4.959e-13 -12.307 -12.305 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -41.43 -44.44 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -14.41 -12.86 1.55 NaCl + O2(g) -9.65 -12.30 -2.66 O2 + Sylvite -7.16 -6.39 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 9. +Using exchange 9. Exchange assemblage after simulation 2. + +Mixture 9. + + 2.077e-01 Solution 8 Solution after simulation 2. + 5.846e-01 Solution 9 Solution after simulation 2. + 2.077e-01 Solution 10 Solution after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 7.270e-10 7.270e-10 1.515e-08 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + Cl 3.808e-06 3.808e-06 + K 2.400e-02 2.400e-02 + Na 3.135e-10 3.135e-10 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.610 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.943e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.940e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 9.999e-08 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Cl 3.808e-06 + Cl- 3.808e-06 3.287e-06 -5.419 -5.483 -0.064 16.53 + HCl 1.291e-13 1.322e-13 -12.889 -12.879 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.255 -44.252 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +Na 3.135e-10 + Na+ 3.135e-10 2.723e-10 -9.504 -9.565 -0.061 -3.34 +O(0) 4.131e-13 + O2 2.065e-13 2.077e-13 -12.685 -12.683 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -41.24 -44.25 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -16.60 -15.05 1.55 NaCl + O2(g) -10.02 -12.68 -2.66 O2 + Sylvite -7.93 -7.17 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 10. +Using exchange 10. Exchange assemblage after simulation 2. + +Mixture 10. + + 2.077e-01 Solution 9 Solution after simulation 2. + 7.923e-01 Solution 10 Solution after simulation 2. + 0.000e+00 Solution 11 24 mM KBr, initial temp 0C + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 2.088e-11 2.088e-11 4.350e-10 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + Cl 5.237e-07 5.237e-07 + K 2.400e-02 2.400e-02 + Na 9.004e-12 9.004e-12 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.522 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.943e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +Cl 5.237e-07 + Cl- 5.237e-07 4.521e-07 -6.281 -6.345 -0.064 16.53 + HCl 1.777e-14 1.819e-14 -13.750 -13.740 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.078 -44.076 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +Na 9.004e-12 + Na+ 9.004e-12 7.822e-12 -11.046 -11.107 -0.061 -3.34 +O(0) 1.831e-13 + O2 9.154e-14 9.204e-14 -13.038 -13.036 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -41.06 -44.08 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -19.00 -17.45 1.55 NaCl + O2(g) -10.38 -13.04 -2.66 O2 + Sylvite -8.79 -8.03 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + copy cell 31 1-30 + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + TRANSPORT + shifts 1 + multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout + thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na + USER_GRAPH 1 Example 12b +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +------------------------------------ +Column data retained from former run +------------------------------------ + + -headings MultiD&Visc:Na Cl TC + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red + 30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green + 40 PLOT_XY x, TC, symbol = Circle, line_width = 0, symbol_size = 5, y-axis 2, color = Blue + END +------------------------------------ +Beginning of transport calculations. +------------------------------------ + +------------------------------- +Equilibrating initial solutions +------------------------------- + +Using solution 0. Solution after simulation 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(297 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 1. 24 mM KBr, initial temp 0C +Using exchange 1. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 2. 24 mM KBr, initial temp 0C +Using exchange 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (26 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 3. 24 mM KBr, initial temp 0C +Using exchange 3. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (39 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 4. 24 mM KBr, initial temp 0C +Using exchange 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (52 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 5. 24 mM KBr, initial temp 0C +Using exchange 5. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (65 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 6. 24 mM KBr, initial temp 0C +Using exchange 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (78 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 7. 24 mM KBr, initial temp 0C +Using exchange 7. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (91 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 8. 24 mM KBr, initial temp 0C +Using exchange 8. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (104 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 9. 24 mM KBr, initial temp 0C +Using exchange 9. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (117 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 10. 24 mM KBr, initial temp 0C +Using exchange 10. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (130 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +WARNING: +Calculating transport: 10 (mobile) cells, 1 shifts, 373 mixruns... + + +Transport step 1. Multicomponent diffusion run 373. + +Using solution 0. Solution after simulation 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(297 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 1. +Using exchange 1. Exchange assemblage after simulation 4. + +Mixture 1. + + 0.000e+00 Solution 0 Solution after simulation 4. + 1.000e+00 Solution 1 Solution after simulation 4. + 0.000e+00 Solution 2 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + NaX 4.315e-02 4.315e-02 8.990e-01 -0.063 + KX 4.847e-03 4.847e-03 1.010e-01 0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.468e-03 1.468e-03 + Cl 2.205e-02 2.205e-02 + K 2.719e-03 2.719e-03 + Na 2.080e-02 2.080e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.015 Charge balance + pe = 12.225 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 22°C) = 2564 + Density (g/cm³) = 0.99893 + Volume (L) = 1.00256 + Viscosity (mPa s) = 0.96748 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.352e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.672e-08 + Temperature (°C) = 21.53 + Electrical balance (eq) = 1.018e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.092e-07 9.656e-08 -6.962 -7.015 -0.054 0.00 + OH- 9.314e-08 7.998e-08 -7.031 -7.097 -0.066 -4.12 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.05 +Br 1.468e-03 + Br- 1.468e-03 1.257e-03 -2.833 -2.901 -0.068 24.50 +Cl 2.205e-02 + Cl- 2.205e-02 1.897e-02 -1.657 -1.722 -0.065 18.07 + HCl 6.302e-10 6.449e-10 -9.201 -9.191 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.617 -41.615 0.002 28.61 +K 2.719e-03 + K+ 2.719e-03 2.337e-03 -2.566 -2.631 -0.066 8.99 +Na 2.080e-02 + Na+ 2.080e-02 1.801e-02 -1.682 -1.744 -0.063 -1.50 +O(0) 1.031e-10 + O2 5.156e-11 5.184e-11 -10.288 -10.285 0.002 30.12 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(294 K, 1 atm) + + H2(g) -38.52 -41.61 -3.09 H2 + H2O(g) -1.59 -0.00 1.59 H2O + Halite -5.03 -3.47 1.57 NaCl + O2(g) -7.42 -10.29 -2.87 O2 + Sylvite -5.24 -4.35 0.88 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 2. +Using exchange 2. Exchange assemblage after simulation 4. + +Mixture 2. + + 0.000e+00 Solution 1 Solution after simulation 4. + 1.000e+00 Solution 2 Solution after simulation 4. + 0.000e+00 Solution 3 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + NaX 3.173e-02 3.173e-02 6.611e-01 -0.061 + KX 1.627e-02 1.627e-02 3.389e-01 0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.424e-03 4.424e-03 + Cl 1.815e-02 1.815e-02 + K 8.416e-03 8.416e-03 + Na 1.416e-02 1.416e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.043 Charge balance + pe = 12.789 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 16°C) = 2304 + Density (g/cm³) = 1.00010 + Volume (L) = 1.00155 + Viscosity (mPa s) = 1.10687 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.258e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.923e-08 + Temperature (°C) = 16.09 + Electrical balance (eq) = 1.002e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.023e-07 9.067e-08 -6.990 -7.043 -0.052 0.00 + OH- 6.356e-08 5.480e-08 -7.197 -7.261 -0.064 -4.43 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.04 +Br 4.424e-03 + Br- 4.424e-03 3.802e-03 -2.354 -2.420 -0.066 24.16 +Cl 1.815e-02 + Cl- 1.815e-02 1.568e-02 -1.741 -1.805 -0.064 17.84 + HCl 5.062e-10 5.175e-10 -9.296 -9.286 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.776 -42.774 0.002 28.62 +K 8.416e-03 + K+ 8.416e-03 7.261e-03 -2.075 -2.139 -0.064 8.78 +Na 1.416e-02 + Na+ 1.416e-02 1.231e-02 -1.849 -1.910 -0.061 -1.84 +O(0) 3.178e-10 + O2 1.589e-10 1.597e-10 -9.799 -9.797 0.002 29.62 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(289 K, 1 atm) + + H2(g) -39.70 -42.77 -3.08 H2 + H2O(g) -1.74 -0.00 1.74 H2O + Halite -5.28 -3.71 1.56 NaCl + O2(g) -6.97 -9.80 -2.82 O2 + Sylvite -4.80 -3.94 0.85 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 3. +Using exchange 3. Exchange assemblage after simulation 4. + +Mixture 3. + + 0.000e+00 Solution 2 Solution after simulation 4. + 1.000e+00 Solution 3 Solution after simulation 4. + 0.000e+00 Solution 4 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 2.914e-02 2.914e-02 6.071e-01 0.000 + NaX 1.886e-02 1.886e-02 3.929e-01 -0.060 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 7.490e-03 7.490e-03 + Cl 1.435e-02 1.435e-02 + K 1.400e-02 1.400e-02 + Na 7.840e-03 7.840e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.059 Charge balance + pe = 13.313 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 11°C) = 2066 + Density (g/cm³) = 1.00094 + Volume (L) = 1.00090 + Viscosity (mPa s) = 1.27974 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.184e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.732e-08 + Temperature (°C) = 10.72 + Electrical balance (eq) = 9.993e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.835e-08 8.738e-08 -7.007 -7.059 -0.051 0.00 + OH- 4.144e-08 3.584e-08 -7.383 -7.446 -0.063 -4.83 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 7.490e-03 + Br- 7.490e-03 6.458e-03 -2.126 -2.190 -0.064 23.73 +Cl 1.435e-02 + Cl- 1.435e-02 1.243e-02 -1.843 -1.906 -0.062 17.52 + HCl 4.002e-10 4.088e-10 -9.398 -9.388 0.009 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.831 -43.829 0.002 28.62 +K 1.400e-02 + K+ 1.400e-02 1.212e-02 -1.854 -1.917 -0.063 8.52 +Na 7.840e-03 + Na+ 7.840e-03 6.832e-03 -2.106 -2.165 -0.060 -2.25 +O(0) 5.419e-10 + O2 2.710e-10 2.723e-10 -9.567 -9.565 0.002 29.03 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(283 K, 1 atm) + + H2(g) -40.77 -43.83 -3.06 H2 + H2O(g) -1.89 -0.00 1.89 H2O + Halite -5.63 -4.07 1.56 NaCl + O2(g) -6.79 -9.56 -2.77 O2 + Sylvite -4.65 -3.82 0.83 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 4. +Using exchange 4. Exchange assemblage after simulation 4. + +Mixture 4. + + 0.000e+00 Solution 3 Solution after simulation 4. + 1.000e+00 Solution 4 Solution after simulation 4. + 0.000e+00 Solution 5 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 3.971e-02 3.971e-02 8.274e-01 0.000 + NaX 8.286e-03 8.286e-03 1.726e-01 -0.059 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.068e-02 1.068e-02 + Cl 1.093e-02 1.093e-02 + K 1.829e-02 1.829e-02 + Na 3.309e-03 3.309e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.065 Charge balance + pe = 13.763 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 6°C) = 1889 + Density (g/cm³) = 1.00139 + Volume (L) = 1.00064 + Viscosity (mPa s) = 1.46185 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.160e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.914e-08 + Temperature (°C) = 6.19 + Electrical balance (eq) = 9.964e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.674e-08 8.605e-08 -7.014 -7.065 -0.051 0.00 + OH- 2.791e-08 2.418e-08 -7.554 -7.617 -0.062 -5.27 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 1.068e-02 + Br- 1.068e-02 9.222e-03 -1.972 -2.035 -0.064 23.28 +Cl 1.093e-02 + Cl- 1.093e-02 9.481e-03 -1.962 -2.023 -0.062 17.16 + HCl 3.092e-10 3.159e-10 -9.510 -9.501 0.009 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.722 -44.720 0.002 28.63 +K 1.829e-02 + K+ 1.829e-02 1.586e-02 -1.738 -1.800 -0.062 8.26 +Na 3.309e-03 + Na+ 3.309e-03 2.888e-03 -2.480 -2.539 -0.059 -2.66 +O(0) 7.563e-10 + O2 3.781e-10 3.800e-10 -9.422 -9.420 0.002 28.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(279 K, 1 atm) + + H2(g) -41.68 -44.72 -3.04 H2 + H2O(g) -2.02 -0.00 2.02 H2O + Halite -6.12 -4.56 1.55 NaCl + O2(g) -6.69 -9.42 -2.73 O2 + Sylvite -4.62 -3.82 0.80 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 5. +Using exchange 5. Exchange assemblage after simulation 4. + +Mixture 5. + + 0.000e+00 Solution 4 Solution after simulation 4. + 1.000e+00 Solution 5 Solution after simulation 4. + 0.000e+00 Solution 6 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.530e-02 4.530e-02 9.438e-01 0.000 + NaX 2.700e-03 2.700e-03 5.625e-02 -0.059 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.388e-02 1.388e-02 + Cl 8.013e-03 8.013e-03 + K 2.082e-02 2.082e-02 + Na 1.075e-03 1.075e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.068 Charge balance + pe = 14.080 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 3°C) = 1788 + Density (g/cm³) = 1.00158 + Volume (L) = 1.00065 + Viscosity (mPa s) = 1.61216 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.189e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.547e-08 + Temperature (°C) = 3.09 + Electrical balance (eq) = 9.935e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.621e-08 8.557e-08 -7.017 -7.068 -0.051 0.00 + OH- 2.097e-08 1.816e-08 -7.678 -7.741 -0.062 -5.63 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 1.388e-02 + Br- 1.388e-02 1.198e-02 -1.858 -1.921 -0.064 22.91 +Cl 8.013e-03 + Cl- 8.013e-03 6.951e-03 -2.096 -2.158 -0.062 16.87 + HCl 2.298e-10 2.348e-10 -9.639 -9.629 0.009 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.345 -45.343 0.002 28.64 +K 2.082e-02 + K+ 2.082e-02 1.804e-02 -1.682 -1.744 -0.062 8.06 +Na 1.075e-03 + Na+ 1.075e-03 9.384e-04 -2.968 -3.028 -0.059 -2.98 +O(0) 9.363e-10 + O2 4.682e-10 4.705e-10 -9.330 -9.327 0.002 28.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(276 K, 1 atm) + + H2(g) -42.32 -45.34 -3.03 H2 + H2O(g) -2.12 -0.00 2.11 H2O + Halite -6.74 -5.19 1.55 NaCl + O2(g) -6.63 -9.33 -2.69 O2 + Sylvite -4.68 -3.90 0.78 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 6. +Using exchange 6. Exchange assemblage after simulation 4. + +Mixture 6. + + 0.000e+00 Solution 5 Solution after simulation 4. + 1.000e+00 Solution 6 Solution after simulation 4. + 0.000e+00 Solution 7 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.730e-02 4.730e-02 9.854e-01 0.000 + NaX 7.029e-04 7.029e-04 1.464e-02 -0.060 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.678e-02 1.678e-02 + Cl 5.626e-03 5.626e-03 + K 2.212e-02 2.212e-02 + Na 2.847e-04 2.847e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.068 Charge balance + pe = 14.262 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 1°C) = 1751 + Density (g/cm³) = 1.00168 + Volume (L) = 1.00073 + Viscosity (mPa s) = 1.70747 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.241e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.855e-08 + Temperature (°C) = 1.35 + Electrical balance (eq) = 9.910e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.617e-08 8.547e-08 -7.017 -7.068 -0.051 0.00 + OH- 1.777e-08 1.538e-08 -7.750 -7.813 -0.063 -5.86 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 1.678e-02 + Br- 1.678e-02 1.447e-02 -1.775 -1.839 -0.064 22.68 +Cl 5.626e-03 + Cl- 5.626e-03 4.876e-03 -2.250 -2.312 -0.062 16.69 + HCl 1.626e-10 1.663e-10 -9.789 -9.779 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.702 -45.700 0.002 28.64 +K 2.212e-02 + K+ 2.212e-02 1.916e-02 -1.655 -1.718 -0.063 7.94 +Na 2.847e-04 + Na+ 2.847e-04 2.482e-04 -3.546 -3.605 -0.060 -3.18 +O(0) 1.066e-09 + O2 5.330e-10 5.358e-10 -9.273 -9.271 0.002 27.72 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(274 K, 1 atm) + + H2(g) -42.68 -45.70 -3.02 H2 + H2O(g) -2.17 -0.00 2.17 H2O + Halite -7.47 -5.92 1.55 NaCl + O2(g) -6.60 -9.27 -2.67 O2 + Sylvite -4.80 -4.03 0.77 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 7. +Using exchange 7. Exchange assemblage after simulation 4. + +Mixture 7. + + 0.000e+00 Solution 6 Solution after simulation 4. + 1.000e+00 Solution 7 Solution after simulation 4. + 0.000e+00 Solution 8 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.784e-02 4.784e-02 9.967e-01 0.000 + NaX 1.567e-04 1.567e-04 3.264e-03 -0.060 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.911e-02 1.911e-02 + Cl 3.791e-03 3.791e-03 + K 2.284e-02 2.284e-02 + Na 6.468e-05 6.468e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.067 Charge balance + pe = 14.352 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 1°C) = 1748 + Density (g/cm³) = 1.00175 + Volume (L) = 1.00080 + Viscosity (mPa s) = 1.75568 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.290e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.018e-08 + Temperature (°C) = 0.53 + Electrical balance (eq) = 9.886e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.645e-08 8.566e-08 -7.016 -7.067 -0.052 0.00 + OH- 1.638e-08 1.416e-08 -7.786 -7.849 -0.063 -5.98 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 1.911e-02 + Br- 1.911e-02 1.646e-02 -1.719 -1.783 -0.065 22.56 +Cl 3.791e-03 + Cl- 3.791e-03 3.282e-03 -2.421 -2.484 -0.063 16.59 + HCl 1.102e-10 1.127e-10 -9.958 -9.948 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.875 -45.873 0.002 28.64 +K 2.284e-02 + K+ 2.284e-02 1.975e-02 -1.641 -1.704 -0.063 7.88 +Na 6.468e-05 + Na+ 6.468e-05 5.633e-05 -4.189 -4.249 -0.060 -3.28 +O(0) 1.146e-09 + O2 5.732e-10 5.763e-10 -9.242 -9.239 0.002 27.58 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.86 -45.87 -3.01 H2 + H2O(g) -2.19 -0.00 2.19 H2O + Halite -8.28 -6.73 1.55 NaCl + O2(g) -6.57 -9.24 -2.66 O2 + Sylvite -4.96 -4.19 0.77 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 8. +Using exchange 8. Exchange assemblage after simulation 4. + +Mixture 8. + + 0.000e+00 Solution 7 Solution after simulation 4. + 1.000e+00 Solution 8 Solution after simulation 4. + 0.000e+00 Solution 9 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.797e-02 4.797e-02 9.994e-01 0.000 + NaX 3.110e-05 3.110e-05 6.480e-04 -0.060 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.078e-02 2.078e-02 + Cl 2.497e-03 2.497e-03 + K 2.327e-02 2.327e-02 + Na 1.303e-05 1.303e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.066 Charge balance + pe = 14.391 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1759 + Density (g/cm³) = 1.00182 + Volume (L) = 1.00084 + Viscosity (mPa s) = 1.77619 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.328e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.111e-08 + Temperature (°C) = 0.19 + Electrical balance (eq) = 9.860e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.684e-08 8.595e-08 -7.014 -7.066 -0.052 0.00 + OH- 1.581e-08 1.365e-08 -7.801 -7.865 -0.064 -6.03 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.078e-02 + Br- 2.078e-02 1.788e-02 -1.682 -1.748 -0.065 22.51 +Cl 2.497e-03 + Cl- 2.497e-03 2.159e-03 -2.603 -2.666 -0.063 16.55 + HCl 7.290e-11 7.459e-11 -10.137 -10.127 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.948 -45.946 0.002 28.65 +K 2.327e-02 + K+ 2.327e-02 2.010e-02 -1.633 -1.697 -0.063 7.85 +Na 1.303e-05 + Na+ 1.303e-05 1.134e-05 -4.885 -4.945 -0.060 -3.32 +O(0) 1.190e-09 + O2 5.952e-10 5.984e-10 -9.225 -9.223 0.002 27.52 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.93 -45.95 -3.01 H2 + H2O(g) -2.20 -0.00 2.20 H2O + Halite -9.16 -7.61 1.55 NaCl + O2(g) -6.56 -9.22 -2.66 O2 + Sylvite -5.13 -4.36 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 9. +Using exchange 9. Exchange assemblage after simulation 4. + +Mixture 9. + + 0.000e+00 Solution 8 Solution after simulation 4. + 1.000e+00 Solution 9 Solution after simulation 4. + 0.000e+00 Solution 10 Solution after simulation 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.799e-02 4.799e-02 9.999e-01 -0.000 + NaX 5.623e-06 5.623e-06 1.172e-04 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.183e-02 2.183e-02 + Cl 1.689e-03 1.689e-03 + K 2.351e-02 2.351e-02 + Na 2.379e-06 2.379e-06 + +----------------------------Description of solution---------------------------- + + pH = 7.064 Charge balance + pe = 14.406 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1771 + Density (g/cm³) = 1.00186 + Volume (L) = 1.00086 + Viscosity (mPa s) = 1.78379 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.352e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.165e-08 + Temperature (°C) = 0.06 + Electrical balance (eq) = 9.833e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.717e-08 8.621e-08 -7.012 -7.064 -0.052 0.00 + OH- 1.557e-08 1.344e-08 -7.808 -7.872 -0.064 -6.04 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.183e-02 + Br- 2.183e-02 1.877e-02 -1.661 -1.726 -0.065 22.50 +Cl 1.689e-03 + Cl- 1.689e-03 1.459e-03 -2.772 -2.836 -0.063 16.54 + HCl 4.945e-11 5.060e-11 -10.306 -10.296 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.976 -45.974 0.002 28.65 +K 2.351e-02 + K+ 2.351e-02 2.030e-02 -1.629 -1.692 -0.064 7.84 +Na 2.379e-06 + Na+ 2.379e-06 2.069e-06 -5.624 -5.684 -0.061 -3.33 +O(0) 1.212e-09 + O2 6.059e-10 6.092e-10 -9.218 -9.215 0.002 27.50 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.96 -45.97 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -10.07 -8.52 1.55 NaCl + O2(g) -6.56 -9.22 -2.66 O2 + Sylvite -5.29 -4.53 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 10. +Using exchange 10. Exchange assemblage after simulation 4. + +Mixture 10. + + 0.000e+00 Solution 9 Solution after simulation 4. + 1.000e+00 Solution 10 Solution after simulation 4. + 0.000e+00 Solution 11 24 mM KBr, initial temp 0C + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 0.000 + NaX 1.066e-06 1.066e-06 2.220e-05 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.233e-02 2.233e-02 + Cl 1.304e-03 1.304e-03 + K 2.363e-02 2.363e-02 + Na 4.529e-07 4.529e-07 + +----------------------------Description of solution---------------------------- + + pH = 7.064 Charge balance + pe = 14.412 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1777 + Density (g/cm³) = 1.00189 + Volume (L) = 1.00087 + Viscosity (mPa s) = 1.78613 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.363e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.190e-08 + Temperature (°C) = 0.02 + Electrical balance (eq) = 9.887e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.735e-08 8.636e-08 -7.012 -7.064 -0.052 0.00 + OH- 1.549e-08 1.336e-08 -7.810 -7.874 -0.064 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.233e-02 + Br- 2.233e-02 1.919e-02 -1.651 -1.717 -0.066 22.49 +Cl 1.304e-03 + Cl- 1.304e-03 1.127e-03 -2.885 -2.948 -0.063 16.54 + HCl 3.824e-11 3.913e-11 -10.418 -10.407 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.985 -45.983 0.002 28.65 +K 2.363e-02 + K+ 2.363e-02 2.040e-02 -1.627 -1.690 -0.064 7.84 +Na 4.529e-07 + Na+ 4.529e-07 3.938e-07 -6.344 -6.405 -0.061 -3.34 +O(0) 1.221e-09 + O2 6.103e-10 6.136e-10 -9.214 -9.212 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.97 -45.98 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -10.90 -9.35 1.55 NaCl + O2(g) -6.55 -9.21 -2.66 O2 + Sylvite -5.40 -4.64 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + copy cell 31 1-30 + USER_GRAPH 1 + -connect_simulations false + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + TRANSPORT + shifts 1 + multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout + thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na + implicit true 3 -12 # max_mixf = 3, min_dif_LM = -12 + USER_GRAPH 1 Example 12b +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +------------------------------------ +Column data retained from former run +------------------------------------ + + -headings MultiD&Visc&Implicit:Na Cl TC + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Red + 30 PLOT_XY x, TOT("Cl")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Green + 40 PLOT_XY x, TC, symbol = XCross, line_width = 0, symbol_size = 9, y-axis 2, color = Blue + END +------------------------------------ +Beginning of transport calculations. +------------------------------------ + +------------------------------- +Equilibrating initial solutions +------------------------------- + +Using solution 0. Solution after simulation 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(297 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 1. 24 mM KBr, initial temp 0C +Using exchange 1. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 2. 24 mM KBr, initial temp 0C +Using exchange 2. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (26 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 3. 24 mM KBr, initial temp 0C +Using exchange 3. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (39 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 4. 24 mM KBr, initial temp 0C +Using exchange 4. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (52 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 5. 24 mM KBr, initial temp 0C +Using exchange 5. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (65 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 6. 24 mM KBr, initial temp 0C +Using exchange 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (78 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 7. 24 mM KBr, initial temp 0C +Using exchange 7. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (91 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 8. 24 mM KBr, initial temp 0C +Using exchange 8. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (104 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 9. 24 mM KBr, initial temp 0C +Using exchange 9. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (117 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using solution 10. 24 mM KBr, initial temp 0C +Using exchange 10. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 1.000e+00 -0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1805 + Density (g/cm³) = 1.00197 + Volume (L) = 1.00089 + Viscosity (mPa s) = 1.78740 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.945e-08 + Temperature (°C) = 0.00 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (130 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.128e-07 1.000e-07 -6.948 -7.000 -0.052 0.00 + OH- 1.336e-08 1.151e-08 -7.874 -7.939 -0.065 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.400e-02 + Br- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 22.49 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.949 -42.947 0.002 28.65 +K 2.400e-02 + K+ 2.400e-02 2.070e-02 -1.620 -1.684 -0.064 7.84 +O(0) 1.011e-15 + O2 5.053e-16 5.081e-16 -15.296 -15.294 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.94 -42.95 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.64 -15.29 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +WARNING: +Calculating implicit transport: 10 (mobile) cells, 1 shifts, 56 mixruns, max. mixf = 3. + + +Transport step 1. Multicomponent diffusion run 56. + +Using solution 0. Solution after simulation 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 24°C) = 2687 + Density (g/cm³) = 0.99829 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.91317 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.679e-09 + Temperature (°C) = 24.00 + Electrical balance (eq) = 4.679e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + OH- 1.093e-07 9.367e-08 -6.961 -7.028 -0.067 -4.01 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.06 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.16 + HCl 6.977e-10 7.143e-10 -9.156 -9.146 0.010 (0) +H(0) 1.422e-25 + H2 7.111e-26 7.151e-26 -25.148 -25.146 0.002 28.61 +Na 2.400e-02 + Na+ 2.400e-02 2.074e-02 -1.620 -1.683 -0.063 -1.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.416 -42.413 0.002 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(297 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.53 -0.00 1.53 H2O + Halite -4.94 -3.37 1.57 NaCl + O2(g) -39.53 -42.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 1. +Using exchange 1. Exchange assemblage after simulation 6. + +Mixture 1. + + 0.000e+00 Solution 0 Solution after simulation 6. + 1.000e+00 Solution 1 Solution after simulation 6. + 0.000e+00 Solution 2 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + NaX 4.288e-02 4.288e-02 8.933e-01 -0.063 + KX 5.119e-03 5.119e-03 1.067e-01 0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.496e-03 1.496e-03 + Cl 2.204e-02 2.204e-02 + K 2.870e-03 2.870e-03 + Na 2.066e-02 2.066e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.016 Charge balance + pe = 12.155 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 21°C) = 2563 + Density (g/cm³) = 0.99896 + Volume (L) = 1.00254 + Viscosity (mPa s) = 0.96986 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.353e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.698e-08 + Temperature (°C) = 21.42 + Electrical balance (eq) = 9.963e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.090e-07 9.632e-08 -6.963 -7.016 -0.054 0.00 + OH- 9.261e-08 7.953e-08 -7.033 -7.099 -0.066 -4.12 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.05 +Br 1.496e-03 + Br- 1.496e-03 1.280e-03 -2.825 -2.893 -0.068 24.49 +Cl 2.204e-02 + Cl- 2.204e-02 1.896e-02 -1.657 -1.722 -0.065 18.07 + HCl 6.286e-10 6.432e-10 -9.202 -9.192 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.479 -41.476 0.002 28.61 +K 2.870e-03 + K+ 2.870e-03 2.467e-03 -2.542 -2.608 -0.066 8.99 +Na 2.066e-02 + Na+ 2.066e-02 1.789e-02 -1.685 -1.747 -0.063 -1.50 +O(0) 5.031e-11 + O2 2.515e-11 2.529e-11 -10.599 -10.597 0.002 30.11 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(294 K, 1 atm) + + H2(g) -38.38 -41.48 -3.09 H2 + H2O(g) -1.60 -0.00 1.60 H2O + Halite -5.04 -3.47 1.57 NaCl + O2(g) -7.73 -10.60 -2.87 O2 + Sylvite -5.21 -4.33 0.88 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 2. +Using exchange 2. Exchange assemblage after simulation 6. + +Mixture 2. + + 0.000e+00 Solution 1 Solution after simulation 6. + 1.000e+00 Solution 2 Solution after simulation 6. + 0.000e+00 Solution 3 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + NaX 3.084e-02 3.084e-02 6.425e-01 -0.061 + KX 1.716e-02 1.716e-02 3.575e-01 0.000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.518e-03 4.518e-03 + Cl 1.812e-02 1.812e-02 + K 8.876e-03 8.876e-03 + Na 1.376e-02 1.376e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.039 Charge balance + pe = 12.713 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 16°C) = 2321 + Density (g/cm³) = 1.00010 + Volume (L) = 1.00157 + Viscosity (mPa s) = 1.10528 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.264e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.020e-08 + Temperature (°C) = 16.15 + Electrical balance (eq) = 1.004e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.031e-07 9.135e-08 -6.987 -7.039 -0.052 0.00 + OH- 6.338e-08 5.463e-08 -7.198 -7.263 -0.065 -4.42 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.04 +Br 4.518e-03 + Br- 4.518e-03 3.882e-03 -2.345 -2.411 -0.066 24.17 +Cl 1.812e-02 + Cl- 1.812e-02 1.565e-02 -1.742 -1.806 -0.064 17.84 + HCl 5.088e-10 5.202e-10 -9.293 -9.284 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.617 -42.614 0.002 28.62 +K 8.876e-03 + K+ 8.876e-03 7.657e-03 -2.052 -2.116 -0.064 8.78 +Na 1.376e-02 + Na+ 1.376e-02 1.196e-02 -1.861 -1.922 -0.061 -1.84 +O(0) 1.592e-10 + O2 7.962e-11 8.003e-11 -10.099 -10.097 0.002 29.62 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(289 K, 1 atm) + + H2(g) -39.54 -42.61 -3.08 H2 + H2O(g) -1.74 -0.00 1.74 H2O + Halite -5.29 -3.73 1.56 NaCl + O2(g) -7.27 -10.10 -2.82 O2 + Sylvite -4.78 -3.92 0.85 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 3. +Using exchange 3. Exchange assemblage after simulation 6. + +Mixture 3. + + 0.000e+00 Solution 2 Solution after simulation 6. + 1.000e+00 Solution 3 Solution after simulation 6. + 0.000e+00 Solution 4 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 3.025e-02 3.025e-02 6.301e-01 0.000 + NaX 1.775e-02 1.775e-02 3.699e-01 -0.060 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 7.621e-03 7.621e-03 + Cl 1.437e-02 1.437e-02 + K 1.458e-02 1.458e-02 + Na 7.407e-03 7.407e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.052 Charge balance + pe = 13.230 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 11°C) = 2101 + Density (g/cm³) = 1.00093 + Volume (L) = 1.00093 + Viscosity (mPa s) = 1.27129 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.199e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.872e-08 + Temperature (°C) = 10.95 + Electrical balance (eq) = 9.946e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.996e-08 8.878e-08 -7.000 -7.052 -0.052 0.00 + OH- 4.165e-08 3.600e-08 -7.380 -7.444 -0.063 -4.81 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 7.621e-03 + Br- 7.621e-03 6.568e-03 -2.118 -2.183 -0.065 23.75 +Cl 1.437e-02 + Cl- 1.437e-02 1.244e-02 -1.843 -1.905 -0.063 17.53 + HCl 4.064e-10 4.153e-10 -9.391 -9.382 0.009 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.652 -43.650 0.002 28.62 +K 1.458e-02 + K+ 1.458e-02 1.262e-02 -1.836 -1.899 -0.063 8.53 +Na 7.407e-03 + Na+ 7.407e-03 6.452e-03 -2.130 -2.190 -0.060 -2.23 +O(0) 2.879e-10 + O2 1.440e-10 1.447e-10 -9.842 -9.840 0.002 29.06 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(284 K, 1 atm) + + H2(g) -40.59 -43.65 -3.06 H2 + H2O(g) -1.88 -0.00 1.88 H2O + Halite -5.65 -4.10 1.56 NaCl + O2(g) -7.06 -9.84 -2.77 O2 + Sylvite -4.63 -3.80 0.83 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 4. +Using exchange 4. Exchange assemblage after simulation 6. + +Mixture 4. + + 0.000e+00 Solution 3 Solution after simulation 6. + 1.000e+00 Solution 4 Solution after simulation 6. + 0.000e+00 Solution 5 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.013e-02 4.013e-02 8.359e-01 0.000 + NaX 7.874e-03 7.874e-03 1.641e-01 -0.059 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.083e-02 1.083e-02 + Cl 1.100e-02 1.100e-02 + K 1.866e-02 1.866e-02 + Na 3.173e-03 3.173e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.058 Charge balance + pe = 13.682 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 7°C) = 1928 + Density (g/cm³) = 1.00139 + Volume (L) = 1.00067 + Viscosity (mPa s) = 1.44790 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.184e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.033e-08 + Temperature (°C) = 6.50 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.832e-08 8.741e-08 -7.007 -7.058 -0.051 0.00 + OH- 2.830e-08 2.450e-08 -7.548 -7.611 -0.063 -5.24 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 +Br 1.083e-02 + Br- 1.083e-02 9.349e-03 -1.965 -2.029 -0.064 23.32 +Cl 1.100e-02 + Cl- 1.100e-02 9.542e-03 -1.958 -2.020 -0.062 17.19 + HCl 3.155e-10 3.223e-10 -9.501 -9.492 0.009 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.548 -44.546 0.002 28.63 +K 1.866e-02 + K+ 1.866e-02 1.617e-02 -1.729 -1.791 -0.062 8.28 +Na 3.173e-03 + Na+ 3.173e-03 2.767e-03 -2.499 -2.558 -0.059 -2.63 +O(0) 4.412e-10 + O2 2.206e-10 2.217e-10 -9.656 -9.654 0.002 28.50 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(279 K, 1 atm) + + H2(g) -41.50 -44.55 -3.04 H2 + H2O(g) -2.01 -0.00 2.01 H2O + Halite -6.13 -4.58 1.55 NaCl + O2(g) -6.92 -9.65 -2.73 O2 + Sylvite -4.61 -3.81 0.80 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 5. +Using exchange 5. Exchange assemblage after simulation 6. + +Mixture 5. + + 0.000e+00 Solution 4 Solution after simulation 6. + 1.000e+00 Solution 5 Solution after simulation 6. + 0.000e+00 Solution 6 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.519e-02 4.519e-02 9.414e-01 0.000 + NaX 2.810e-03 2.810e-03 5.855e-02 -0.059 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.401e-02 1.401e-02 + Cl 8.098e-03 8.098e-03 + K 2.098e-02 2.098e-02 + Na 1.130e-03 1.130e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.063 Charge balance + pe = 14.015 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 3°C) = 1819 + Density (g/cm³) = 1.00160 + Volume (L) = 1.00066 + Viscosity (mPa s) = 1.59878 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.211e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.635e-08 + Temperature (°C) = 3.34 + Electrical balance (eq) = 9.944e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.737e-08 8.656e-08 -7.012 -7.063 -0.051 0.00 + OH- 2.126e-08 1.840e-08 -7.673 -7.735 -0.063 -5.60 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 1.401e-02 + Br- 1.401e-02 1.209e-02 -1.853 -1.917 -0.064 22.94 +Cl 8.098e-03 + Cl- 8.098e-03 7.020e-03 -2.092 -2.154 -0.062 16.90 + HCl 2.343e-10 2.395e-10 -9.630 -9.621 0.009 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.207 -45.205 0.002 28.64 +K 2.098e-02 + K+ 2.098e-02 1.817e-02 -1.678 -1.741 -0.062 8.08 +Na 1.130e-03 + Na+ 1.130e-03 9.857e-04 -2.947 -3.006 -0.059 -2.95 +O(0) 6.194e-10 + O2 3.097e-10 3.113e-10 -9.509 -9.507 0.002 28.04 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(276 K, 1 atm) + + H2(g) -42.18 -45.21 -3.03 H2 + H2O(g) -2.11 -0.00 2.11 H2O + Halite -6.71 -5.16 1.55 NaCl + O2(g) -6.81 -9.51 -2.70 O2 + Sylvite -4.68 -3.89 0.78 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 6. +Using exchange 6. Exchange assemblage after simulation 6. + +Mixture 6. + + 0.000e+00 Solution 5 Solution after simulation 6. + 1.000e+00 Solution 6 Solution after simulation 6. + 0.000e+00 Solution 7 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.713e-02 4.713e-02 9.819e-01 0.000 + NaX 8.677e-04 8.677e-04 1.808e-02 -0.060 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.686e-02 1.686e-02 + Cl 5.701e-03 5.701e-03 + K 2.221e-02 2.221e-02 + Na 3.538e-04 3.538e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.064 Charge balance + pe = 14.222 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 2°C) = 1769 + Density (g/cm³) = 1.00169 + Volume (L) = 1.00073 + Viscosity (mPa s) = 1.69862 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.256e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.938e-08 + Temperature (°C) = 1.50 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.709e-08 8.627e-08 -7.013 -7.064 -0.051 0.00 + OH- 1.788e-08 1.546e-08 -7.748 -7.811 -0.063 -5.84 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 1.686e-02 + Br- 1.686e-02 1.454e-02 -1.773 -1.838 -0.064 22.70 +Cl 5.701e-03 + Cl- 5.701e-03 4.938e-03 -2.244 -2.306 -0.062 16.70 + HCl 1.661e-10 1.698e-10 -9.780 -9.770 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.615 -45.612 0.002 28.64 +K 2.221e-02 + K+ 2.221e-02 1.922e-02 -1.653 -1.716 -0.063 7.95 +Na 3.538e-04 + Na+ 3.538e-04 3.083e-04 -3.451 -3.511 -0.060 -3.16 +O(0) 8.151e-10 + O2 4.076e-10 4.097e-10 -9.390 -9.388 0.002 27.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(274 K, 1 atm) + + H2(g) -42.59 -45.61 -3.02 H2 + H2O(g) -2.16 -0.00 2.16 H2O + Halite -7.37 -5.82 1.55 NaCl + O2(g) -6.71 -9.39 -2.68 O2 + Sylvite -4.80 -4.02 0.77 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 7. +Using exchange 7. Exchange assemblage after simulation 6. + +Mixture 7. + + 0.000e+00 Solution 6 Solution after simulation 6. + 1.000e+00 Solution 7 Solution after simulation 6. + 0.000e+00 Solution 8 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.776e-02 4.776e-02 9.949e-01 0.000 + NaX 2.446e-04 2.446e-04 5.096e-03 -0.060 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.913e-02 1.913e-02 + Cl 3.862e-03 3.862e-03 + K 2.289e-02 2.289e-02 + Na 1.014e-04 1.014e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.064 Charge balance + pe = 14.334 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 1°C) = 1759 + Density (g/cm³) = 1.00176 + Volume (L) = 1.00080 + Viscosity (mPa s) = 1.75105 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.299e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.102e-08 + Temperature (°C) = 0.60 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.728e-08 8.638e-08 -7.012 -7.064 -0.052 0.00 + OH- 1.637e-08 1.415e-08 -7.786 -7.849 -0.064 -5.97 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 1.913e-02 + Br- 1.913e-02 1.648e-02 -1.718 -1.783 -0.065 22.57 +Cl 3.862e-03 + Cl- 3.862e-03 3.342e-03 -2.413 -2.476 -0.063 16.60 + HCl 1.131e-10 1.157e-10 -9.946 -9.937 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.834 -45.831 0.002 28.64 +K 2.289e-02 + K+ 2.289e-02 1.979e-02 -1.640 -1.704 -0.063 7.88 +Na 1.014e-04 + Na+ 1.014e-04 8.826e-05 -3.994 -4.054 -0.060 -3.27 +O(0) 1.013e-09 + O2 5.067e-10 5.094e-10 -9.295 -9.293 0.002 27.59 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.82 -45.83 -3.01 H2 + H2O(g) -2.19 -0.00 2.19 H2O + Halite -8.08 -6.53 1.55 NaCl + O2(g) -6.63 -9.29 -2.67 O2 + Sylvite -4.95 -4.18 0.77 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 8. +Using exchange 8. Exchange assemblage after simulation 6. + +Mixture 8. + + 0.000e+00 Solution 7 Solution after simulation 6. + 1.000e+00 Solution 8 Solution after simulation 6. + 0.000e+00 Solution 9 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.794e-02 4.794e-02 9.986e-01 0.000 + NaX 6.490e-05 6.490e-05 1.352e-03 -0.060 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.075e-02 2.075e-02 + Cl 2.570e-03 2.570e-03 + K 2.329e-02 2.329e-02 + Na 2.724e-05 2.724e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.062 Charge balance + pe = 14.391 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1764 + Density (g/cm³) = 1.00182 + Volume (L) = 1.00084 + Viscosity (mPa s) = 1.77408 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.332e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.198e-08 + Temperature (°C) = 0.22 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.764e-08 8.665e-08 -7.010 -7.062 -0.052 0.00 + OH- 1.573e-08 1.358e-08 -7.803 -7.867 -0.064 -6.02 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.075e-02 + Br- 2.075e-02 1.786e-02 -1.683 -1.748 -0.065 22.52 +Cl 2.570e-03 + Cl- 2.570e-03 2.222e-03 -2.590 -2.653 -0.063 16.56 + HCl 7.561e-11 7.735e-11 -10.121 -10.112 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.942 -45.940 0.002 28.65 +K 2.329e-02 + K+ 2.329e-02 2.012e-02 -1.633 -1.696 -0.064 7.85 +Na 2.724e-05 + Na+ 2.724e-05 2.370e-05 -4.565 -4.625 -0.060 -3.31 +O(0) 1.193e-09 + O2 5.966e-10 5.998e-10 -9.224 -9.222 0.002 27.53 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.93 -45.94 -3.01 H2 + H2O(g) -2.20 -0.00 2.20 H2O + Halite -8.83 -7.28 1.55 NaCl + O2(g) -6.56 -9.22 -2.66 O2 + Sylvite -5.11 -4.35 0.77 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 9. +Using exchange 9. Exchange assemblage after simulation 6. + +Mixture 9. + + 0.000e+00 Solution 8 Solution after simulation 6. + 1.000e+00 Solution 9 Solution after simulation 6. + 0.000e+00 Solution 10 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.798e-02 4.798e-02 9.997e-01 0.000 + NaX 1.662e-05 1.662e-05 3.462e-04 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.177e-02 2.177e-02 + Cl 1.765e-03 1.765e-03 + K 2.352e-02 2.352e-02 + Na 7.034e-06 7.034e-06 + +----------------------------Description of solution---------------------------- + + pH = 7.061 Charge balance + pe = 14.419 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1773 + Density (g/cm³) = 1.00186 + Volume (L) = 1.00086 + Viscosity (mPa s) = 1.78288 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.353e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.253e-08 + Temperature (°C) = 0.08 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.795e-08 8.690e-08 -7.009 -7.061 -0.052 0.00 + OH- 1.547e-08 1.335e-08 -7.810 -7.875 -0.064 -6.04 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.177e-02 + Br- 2.177e-02 1.872e-02 -1.662 -1.728 -0.066 22.50 +Cl 1.765e-03 + Cl- 1.765e-03 1.526e-03 -2.753 -2.817 -0.063 16.54 + HCl 5.210e-11 5.331e-11 -10.283 -10.273 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.994 -45.992 0.002 28.65 +K 2.352e-02 + K+ 2.352e-02 2.031e-02 -1.628 -1.692 -0.064 7.84 +Na 7.034e-06 + Na+ 7.034e-06 6.117e-06 -5.153 -5.213 -0.061 -3.33 +O(0) 1.331e-09 + O2 6.656e-10 6.693e-10 -9.177 -9.174 0.002 27.50 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -42.98 -45.99 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -9.58 -8.03 1.55 NaCl + O2(g) -6.51 -9.17 -2.66 O2 + Sylvite -5.27 -4.51 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Using mix 10. +Using exchange 10. Exchange assemblage after simulation 6. + +Mixture 10. + + 0.000e+00 Solution 9 Solution after simulation 6. + 1.000e+00 Solution 10 Solution after simulation 6. + 0.000e+00 Solution 11 Solution after simulation 6. + +-----------------------------Exchange composition------------------------------ + +X 4.800e-02 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 4.800e-02 4.800e-02 9.999e-01 0.000 + NaX 4.922e-06 4.922e-06 1.025e-04 -0.061 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.225e-02 2.225e-02 + Cl 1.383e-03 1.383e-03 + K 2.363e-02 2.363e-02 + Na 2.092e-06 2.092e-06 + +----------------------------Description of solution---------------------------- + + pH = 7.060 Charge balance + pe = 14.430 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 1778 + Density (g/cm³) = 1.00188 + Volume (L) = 1.00087 + Viscosity (mPa s) = 1.78568 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.363e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.279e-08 + Temperature (°C) = 0.03 + Electrical balance (eq) = 9.945e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.813e-08 8.704e-08 -7.008 -7.060 -0.052 0.00 + OH- 1.538e-08 1.327e-08 -7.813 -7.877 -0.064 -6.05 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 +Br 2.225e-02 + Br- 2.225e-02 1.913e-02 -1.653 -1.718 -0.066 22.49 +Cl 1.383e-03 + Cl- 1.383e-03 1.195e-03 -2.859 -2.923 -0.063 16.54 + HCl 4.088e-11 4.184e-11 -10.388 -10.378 0.010 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -46.015 -46.012 0.002 28.65 +K 2.363e-02 + K+ 2.363e-02 2.040e-02 -1.627 -1.690 -0.064 7.84 +Na 2.092e-06 + Na+ 2.092e-06 1.819e-06 -5.680 -5.740 -0.061 -3.34 +O(0) 1.407e-09 + O2 7.033e-10 7.071e-10 -9.153 -9.151 0.002 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -43.00 -46.01 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + Halite -10.21 -8.66 1.55 NaCl + O2(g) -6.49 -9.15 -2.66 O2 + Sylvite -5.38 -4.61 0.76 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + +------------------------------- +End of Run after 0.327 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex13a.out b/phreeqc3-examples/ex13a.out index 566b957b..466f1b4d 100644 --- a/phreeqc3-examples/ex13a.out +++ b/phreeqc3-examples/ex13a.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -87,7 +88,6 @@ N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 - NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 diff --git a/phreeqc3-examples/ex13ac.out b/phreeqc3-examples/ex13ac.out index 6d99ba6b..270f50d0 100644 --- a/phreeqc3-examples/ex13ac.out +++ b/phreeqc3-examples/ex13ac.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -87,7 +88,6 @@ N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 - NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 diff --git a/phreeqc3-examples/ex13b.out b/phreeqc3-examples/ex13b.out index 83257bbb..f344d133 100644 --- a/phreeqc3-examples/ex13b.out +++ b/phreeqc3-examples/ex13b.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -87,7 +88,6 @@ N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 - NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 diff --git a/phreeqc3-examples/ex13c.out b/phreeqc3-examples/ex13c.out index 5102e6e4..133a732a 100644 --- a/phreeqc3-examples/ex13c.out +++ b/phreeqc3-examples/ex13c.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -87,7 +88,6 @@ N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 - NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 diff --git a/phreeqc3-examples/ex14.out b/phreeqc3-examples/ex14.out index 71a465f4..c9a70376 100644 --- a/phreeqc3-examples/ex14.out +++ b/phreeqc3-examples/ex14.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -88,10 +89,10 @@ Initial solution 1. Brine pH = 5.713 pe = 14.962 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 243000 + Specific Conductance (µS/cm, 25°C) = 242995 Density (g/cm³) = 1.21629 Volume (L) = 1.13700 - Viscosity (mPa s) = 1.95441 + Viscosity (mPa s) = 1.95446 Activity of water = 0.785 Ionic strength (mol/kgw) = 7.270e+00 Mass of water (kg) = 1.000e+00 @@ -152,7 +153,6 @@ Na 5.402e+00 Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 - NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0) O(0) 9.585e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 @@ -249,10 +249,10 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03 pH = 5.720 Charge balance pe = 14.955 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 242937 + Specific Conductance (µS/cm, 25°C) = 242932 Density (g/cm³) = 1.21626 Volume (L) = 1.13699 - Viscosity (mPa s) = 1.95490 + Viscosity (mPa s) = 1.95495 Activity of water = 0.785 Ionic strength (mol/kgw) = 7.270e+00 Mass of water (kg) = 1.000e+00 @@ -313,7 +313,6 @@ Na 5.402e+00 Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 - NaOH 8.380e-19 4.469e-18 -18.077 -17.350 0.727 (0) O(0) 9.585e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 @@ -523,7 +522,6 @@ Na 1.227e-04 Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48 NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 - NaOH 4.751e-24 4.753e-24 -23.323 -23.323 0.000 (0) O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 S(-2) 0.000e+00 @@ -599,10 +597,10 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03 pH = 7.047 Charge balance pe = 13.576 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 603 + Specific Conductance (µS/cm, 25°C) = 602 Density (g/cm³) = 0.99746 Volume (L) = 1.00305 - Viscosity (mPa s) = 0.89401 + Viscosity (mPa s) = 0.89550 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.649e-03 Mass of water (kg) = 9.999e-01 @@ -658,7 +656,6 @@ Na 1.227e-04 Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 - NaOH 1.240e-21 1.243e-21 -20.907 -20.906 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 @@ -1002,7 +999,7 @@ X 1.000e+00 mol Specific Conductance (µS/cm, 25°C) = 602 Density (g/cm³) = 0.99746 Volume (L) = 1.00305 - Viscosity (mPa s) = 0.89401 + Viscosity (mPa s) = 0.89550 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.645e-03 Mass of water (kg) = 9.999e-01 @@ -1063,7 +1060,6 @@ Na 1.227e-04 Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 - NaOH 1.239e-21 1.242e-21 -20.907 -20.906 0.001 (0) O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 diff --git a/phreeqc3-examples/ex16.out b/phreeqc3-examples/ex16.out index b6bac07b..be43be0f 100644 --- a/phreeqc3-examples/ex16.out +++ b/phreeqc3-examples/ex16.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -82,7 +83,7 @@ Initial solution 1. Specific Conductance (µS/cm, 25°C) = 38 Density (g/cm³) = 0.99708 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89038 + Viscosity (mPa s) = 0.89070 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.855e-04 Mass of water (kg) = 1.000e+00 @@ -141,7 +142,6 @@ Na 1.340e-04 Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49 NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 - NaOH 2.095e-22 2.096e-22 -21.679 -21.679 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 S(6) 1.000e-05 @@ -212,7 +212,7 @@ Initial solution 2. Specific Conductance (µS/cm, 25°C) = 97 Density (g/cm³) = 0.99712 Volume (L) = 1.00301 - Viscosity (mPa s) = 0.89080 + Viscosity (mPa s) = 0.89116 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.317e-03 Mass of water (kg) = 1.000e+00 @@ -271,7 +271,6 @@ Na 2.590e-04 Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 - NaOH 1.587e-21 1.587e-21 -20.800 -20.799 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 S(6) 2.500e-05 diff --git a/phreeqc3-examples/ex17.out b/phreeqc3-examples/ex17.out index 261b7534..144f5053 100644 --- a/phreeqc3-examples/ex17.out +++ b/phreeqc3-examples/ex17.out @@ -10,6 +10,7 @@ Reading data base. SOLUTION_SPECIES PHASES PITZER + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -91,10 +92,10 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 29777 + Specific Conductance (µS/cm, 25°C) = 29778 Density (g/cm³) = 1.01091 Volume (L) = 1.00789 - Viscosity (mPa s) = 0.92658 + Viscosity (mPa s) = 0.92655 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -213,10 +214,10 @@ Initial solution 2. Composition during halite precipitation pH = 5.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 150248 + Specific Conductance (µS/cm, 25°C) = 150307 Density (g/cm³) = 1.27237 Volume (L) = 1.13163 - Viscosity (mPa s) = 3.75438 + Viscosity (mPa s) = 3.75254 Activity of water = 0.678 Ionic strength (mol/kgw) = 1.111e+01 Mass of water (kg) = 1.000e+00 diff --git a/phreeqc3-examples/ex17b.out b/phreeqc3-examples/ex17b.out index 1d5ea13f..54395b15 100644 --- a/phreeqc3-examples/ex17b.out +++ b/phreeqc3-examples/ex17b.out @@ -10,6 +10,7 @@ Reading data base. SOLUTION_SPECIES PHASES PITZER + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -93,10 +94,10 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 29777 + Specific Conductance (µS/cm, 25°C) = 29778 Density (g/cm³) = 1.01091 Volume (L) = 1.00789 - Viscosity (mPa s) = 0.92658 + Viscosity (mPa s) = 0.92655 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -256,10 +257,10 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00 pH = 8.000 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 29777 + Specific Conductance (µS/cm, 25°C) = 29778 Density (g/cm³) = 1.01091 Volume (L) = 1.00789 - Viscosity (mPa s) = 0.92658 + Viscosity (mPa s) = 0.92655 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.751e-01 Mass of water (kg) = 1.000e+00 @@ -415,10 +416,10 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.848 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 73063 + Specific Conductance (µS/cm, 25°C) = 73067 Density (g/cm³) = 1.03527 Volume (L) = 0.35767 - Viscosity (mPa s) = 0.99372 + Viscosity (mPa s) = 0.99366 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.065e+00 Mass of water (kg) = 3.514e-01 @@ -574,10 +575,10 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 pH = 7.793 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 88035 + Specific Conductance (µS/cm, 25°C) = 88040 Density (g/cm³) = 1.04464 Volume (L) = 0.28547 - Viscosity (mPa s) = 1.02215 + Viscosity (mPa s) = 1.02207 Activity of water = 0.965 Ionic strength (mol/kgw) = 1.340e+00 Mass of water (kg) = 2.794e-01 @@ -733,10 +734,10 @@ Polyhalite -5.93 -19.68 -13.74 0.000e+00 0 0.000e+00 pH = 7.710 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 111017 + Specific Conductance (µS/cm, 25°C) = 111026 Density (g/cm³) = 1.06016 Volume (L) = 0.21331 - Viscosity (mPa s) = 1.07296 + Viscosity (mPa s) = 1.07286 Activity of water = 0.952 Ionic strength (mol/kgw) = 1.805e+00 Mass of water (kg) = 2.073e-01 @@ -892,10 +893,10 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00 pH = 7.595 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 149892 + Specific Conductance (µS/cm, 25°C) = 149908 Density (g/cm³) = 1.09018 Volume (L) = 0.14120 - Viscosity (mPa s) = 1.18635 + Viscosity (mPa s) = 1.18620 Activity of water = 0.923 Ionic strength (mol/kgw) = 2.742e+00 Mass of water (kg) = 1.352e-01 @@ -1051,10 +1052,10 @@ Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00 pH = 7.573 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 163822 + Specific Conductance (µS/cm, 25°C) = 163840 Density (g/cm³) = 1.10237 Volume (L) = 0.12317 - Viscosity (mPa s) = 1.23905 + Viscosity (mPa s) = 1.23888 Activity of water = 0.909 Ionic strength (mol/kgw) = 3.136e+00 Mass of water (kg) = 1.172e-01 @@ -1210,10 +1211,10 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 pH = 7.546 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 180062 + Specific Conductance (µS/cm, 25°C) = 180084 Density (g/cm³) = 1.11850 Volume (L) = 0.10515 - Viscosity (mPa s) = 1.31607 + Viscosity (mPa s) = 1.31587 Activity of water = 0.890 Ionic strength (mol/kgw) = 3.673e+00 Mass of water (kg) = 9.912e-02 @@ -1369,10 +1370,10 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00 pH = 7.508 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 198454 + Specific Conductance (µS/cm, 25°C) = 198480 Density (g/cm³) = 1.14090 Volume (L) = 0.08716 - Viscosity (mPa s) = 1.43886 + Viscosity (mPa s) = 1.43861 Activity of water = 0.861 Ionic strength (mol/kgw) = 4.446e+00 Mass of water (kg) = 8.107e-02 @@ -1528,10 +1529,10 @@ Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00 pH = 7.454 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 217024 + Specific Conductance (µS/cm, 25°C) = 217055 Density (g/cm³) = 1.17419 Volume (L) = 0.06922 - Viscosity (mPa s) = 1.66307 + Viscosity (mPa s) = 1.66275 Activity of water = 0.811 Ionic strength (mol/kgw) = 5.663e+00 Mass of water (kg) = 6.302e-02 @@ -1687,10 +1688,10 @@ Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00 pH = 7.359 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 226248 + Specific Conductance (µS/cm, 25°C) = 226285 Density (g/cm³) = 1.21418 Volume (L) = 0.05088 - Viscosity (mPa s) = 2.03087 + Viscosity (mPa s) = 2.03044 Activity of water = 0.739 Ionic strength (mol/kgw) = 7.301e+00 Mass of water (kg) = 4.504e-02 @@ -1846,10 +1847,10 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 pH = 7.364 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 214242 + Specific Conductance (µS/cm, 25°C) = 214294 Density (g/cm³) = 1.21997 Volume (L) = 0.03050 - Viscosity (mPa s) = 2.19817 + Viscosity (mPa s) = 2.19748 Activity of water = 0.729 Ionic strength (mol/kgw) = 7.901e+00 Mass of water (kg) = 2.709e-02 @@ -2005,10 +2006,10 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 pH = 7.367 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 207916 + Specific Conductance (µS/cm, 25°C) = 207974 Density (g/cm³) = 1.22336 Volume (L) = 0.02541 - Viscosity (mPa s) = 2.30055 + Viscosity (mPa s) = 2.29973 Activity of water = 0.724 Ionic strength (mol/kgw) = 8.219e+00 Mass of water (kg) = 2.260e-02 @@ -2164,10 +2165,10 @@ Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00 pH = 7.371 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 197853 + Specific Conductance (µS/cm, 25°C) = 197917 Density (g/cm³) = 1.22919 Volume (L) = 0.02033 - Viscosity (mPa s) = 2.48495 + Viscosity (mPa s) = 2.48392 Activity of water = 0.714 Ionic strength (mol/kgw) = 8.723e+00 Mass of water (kg) = 1.810e-02 @@ -2323,10 +2324,10 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 pH = 7.375 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 186206 + Specific Conductance (µS/cm, 25°C) = 186274 Density (g/cm³) = 1.23656 Volume (L) = 0.01675 - Viscosity (mPa s) = 2.73450 + Viscosity (mPa s) = 2.73323 Activity of water = 0.702 Ionic strength (mol/kgw) = 9.307e+00 Mass of water (kg) = 1.493e-02 @@ -2482,10 +2483,10 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 181678 + Specific Conductance (µS/cm, 25°C) = 181746 Density (g/cm³) = 1.23961 Volume (L) = 0.01574 - Viscosity (mPa s) = 2.84317 + Viscosity (mPa s) = 2.84181 Activity of water = 0.697 Ionic strength (mol/kgw) = 9.534e+00 Mass of water (kg) = 1.403e-02 @@ -2641,10 +2642,10 @@ Polyhalite -0.08 -13.82 -13.74 0.000e+00 0 0.000e+00 pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 176353 + Specific Conductance (µS/cm, 25°C) = 176422 Density (g/cm³) = 1.24332 Volume (L) = 0.01472 - Viscosity (mPa s) = 2.98015 + Viscosity (mPa s) = 2.97868 Activity of water = 0.691 Ionic strength (mol/kgw) = 9.803e+00 Mass of water (kg) = 1.313e-02 @@ -2800,10 +2801,10 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04 pH = 7.379 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 170258 + Specific Conductance (µS/cm, 25°C) = 170327 Density (g/cm³) = 1.24638 Volume (L) = 0.01369 - Viscosity (mPa s) = 3.12540 + Viscosity (mPa s) = 3.12380 Activity of water = 0.686 Ionic strength (mol/kgw) = 1.005e+01 Mass of water (kg) = 1.221e-02 @@ -2959,10 +2960,10 @@ Polyhalite 0.00 -13.74 -13.74 2.746e-04 7.008e-04 4.262e-04 pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 163252 + Specific Conductance (µS/cm, 25°C) = 163322 Density (g/cm³) = 1.24930 Volume (L) = 0.01264 - Viscosity (mPa s) = 3.29229 + Viscosity (mPa s) = 3.29053 Activity of water = 0.680 Ionic strength (mol/kgw) = 1.029e+01 Mass of water (kg) = 1.130e-02 @@ -3118,10 +3119,10 @@ Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 pH = 7.377 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 158442 + Specific Conductance (µS/cm, 25°C) = 158512 Density (g/cm³) = 1.25155 Volume (L) = 0.01201 - Viscosity (mPa s) = 3.41850 + Viscosity (mPa s) = 3.41663 Activity of water = 0.676 Ionic strength (mol/kgw) = 1.047e+01 Mass of water (kg) = 1.075e-02 @@ -3277,10 +3278,10 @@ Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 pH = 7.376 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 153077 + Specific Conductance (µS/cm, 25°C) = 153147 Density (g/cm³) = 1.25429 Volume (L) = 0.01139 - Viscosity (mPa s) = 3.57162 + Viscosity (mPa s) = 3.56962 Activity of water = 0.672 Ionic strength (mol/kgw) = 1.068e+01 Mass of water (kg) = 1.020e-02 @@ -3436,10 +3437,10 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 pH = 7.378 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 147417 + Specific Conductance (µS/cm, 25°C) = 147486 Density (g/cm³) = 1.25755 Volume (L) = 0.01081 - Viscosity (mPa s) = 3.74839 + Viscosity (mPa s) = 3.74624 Activity of water = 0.667 Ionic strength (mol/kgw) = 1.091e+01 Mass of water (kg) = 9.689e-03 @@ -3595,10 +3596,10 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04 pH = 7.386 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 140319 + Specific Conductance (µS/cm, 25°C) = 140386 Density (g/cm³) = 1.26219 Volume (L) = 0.01020 - Viscosity (mPa s) = 3.99402 + Viscosity (mPa s) = 3.99168 Activity of water = 0.660 Ionic strength (mol/kgw) = 1.122e+01 Mass of water (kg) = 9.142e-03 @@ -3754,10 +3755,10 @@ Polyhalite 0.00 -13.74 -13.74 1.563e-03 1.740e-03 1.768e-04 pH = 7.394 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 132216 + Specific Conductance (µS/cm, 25°C) = 132282 Density (g/cm³) = 1.26804 Volume (L) = 0.00958 - Viscosity (mPa s) = 4.31212 + Viscosity (mPa s) = 4.30954 Activity of water = 0.652 Ionic strength (mol/kgw) = 1.158e+01 Mass of water (kg) = 8.595e-03 diff --git a/phreeqc3-examples/ex18.out b/phreeqc3-examples/ex18.out index dc9986e5..a049fc33 100644 --- a/phreeqc3-examples/ex18.out +++ b/phreeqc3-examples/ex18.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -121,7 +122,7 @@ Initial solution 1. Recharge number 3 Specific Conductance (µS/cm, 10°C) = 278 Density (g/cm³) = 0.99999 Volume (L) = 1.00035 - Viscosity (mPa s) = 1.31358 + Viscosity (mPa s) = 1.31401 Activity of water = 1.000 Ionic strength (mol/kgw) = 6.588e-03 Mass of water (kg) = 1.000e+00 @@ -193,7 +194,6 @@ Na 2.000e-05 Na+ 1.994e-05 1.835e-05 -4.700 -4.736 -0.036 -2.42 NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 - NaOH 1.896e-22 1.898e-22 -21.722 -21.722 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 S(6) 1.600e-04 @@ -256,10 +256,10 @@ Initial solution 2. Mysse pH = 6.610 pe = 0.000 - Specific Conductance (µS/cm, 63°C) = 10507 + Specific Conductance (µS/cm, 63°C) = 10503 Density (g/cm³) = 0.98520 Volume (L) = 1.01942 - Viscosity (mPa s) = 0.45606 + Viscosity (mPa s) = 0.45647 Activity of water = 0.999 Ionic strength (mol/kgw) = 7.101e-02 Mass of water (kg) = 1.000e+00 @@ -339,7 +339,6 @@ Na 3.189e-02 Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09 NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 - NaOH 1.044e-18 1.062e-18 -17.981 -17.974 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -63.096 -63.088 0.007 32.51 S(-2) 2.600e-04 diff --git a/phreeqc3-examples/ex19.out b/phreeqc3-examples/ex19.out index c2e5f346..50db0d4f 100644 --- a/phreeqc3-examples/ex19.out +++ b/phreeqc3-examples/ex19.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/phreeqc3-examples/ex19b.out b/phreeqc3-examples/ex19b.out index b006a676..9d4101bb 100644 --- a/phreeqc3-examples/ex19b.out +++ b/phreeqc3-examples/ex19b.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/phreeqc3-examples/ex2.out b/phreeqc3-examples/ex2.out index 84e5f510..cd8e570f 100644 --- a/phreeqc3-examples/ex2.out +++ b/phreeqc3-examples/ex2.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -306,7 +307,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 Specific Conductance (µS/cm, 27°C) = 2606 Density (g/cm³) = 0.99849 Volume (L) = 0.96794 - Viscosity (mPa s) = 0.85909 + Viscosity (mPa s) = 0.85911 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.185e-02 Mass of water (kg) = 9.645e-01 @@ -389,7 +390,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 Specific Conductance (µS/cm, 28°C) = 2667 Density (g/cm³) = 0.99821 Volume (L) = 0.96822 - Viscosity (mPa s) = 0.84040 + Viscosity (mPa s) = 0.84043 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.189e-02 Mass of water (kg) = 9.645e-01 @@ -472,7 +473,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 Specific Conductance (µS/cm, 29°C) = 2727 Density (g/cm³) = 0.99793 Volume (L) = 0.96850 - Viscosity (mPa s) = 0.82236 + Viscosity (mPa s) = 0.82239 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.193e-02 Mass of water (kg) = 9.645e-01 @@ -555,7 +556,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 Specific Conductance (µS/cm, 30°C) = 2788 Density (g/cm³) = 0.99763 Volume (L) = 0.96879 - Viscosity (mPa s) = 0.80493 + Viscosity (mPa s) = 0.80498 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.196e-02 Mass of water (kg) = 9.645e-01 @@ -638,7 +639,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 Specific Conductance (µS/cm, 31°C) = 2849 Density (g/cm³) = 0.99733 Volume (L) = 0.96909 - Viscosity (mPa s) = 0.78810 + Viscosity (mPa s) = 0.78815 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.198e-02 Mass of water (kg) = 9.645e-01 @@ -721,7 +722,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Specific Conductance (µS/cm, 32°C) = 2910 Density (g/cm³) = 0.99702 Volume (L) = 0.96940 - Viscosity (mPa s) = 0.77182 + Viscosity (mPa s) = 0.77188 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.200e-02 Mass of water (kg) = 9.645e-01 @@ -804,7 +805,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Specific Conductance (µS/cm, 33°C) = 2971 Density (g/cm³) = 0.99669 Volume (L) = 0.96972 - Viscosity (mPa s) = 0.75608 + Viscosity (mPa s) = 0.75615 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.201e-02 Mass of water (kg) = 9.645e-01 @@ -887,7 +888,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Specific Conductance (µS/cm, 34°C) = 3031 Density (g/cm³) = 0.99636 Volume (L) = 0.97005 - Viscosity (mPa s) = 0.74085 + Viscosity (mPa s) = 0.74093 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.201e-02 Mass of water (kg) = 9.645e-01 @@ -970,7 +971,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 Specific Conductance (µS/cm, 35°C) = 3092 Density (g/cm³) = 0.99603 Volume (L) = 0.97038 - Viscosity (mPa s) = 0.72612 + Viscosity (mPa s) = 0.72620 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.200e-02 Mass of water (kg) = 9.645e-01 @@ -1050,10 +1051,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 pH = 6.922 Charge balance pe = 10.009 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 36°C) = 3153 + Specific Conductance (µS/cm, 36°C) = 3152 Density (g/cm³) = 0.99568 Volume (L) = 0.97072 - Viscosity (mPa s) = 0.71185 + Viscosity (mPa s) = 0.71194 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.199e-02 Mass of water (kg) = 9.645e-01 @@ -1136,7 +1137,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 Specific Conductance (µS/cm, 37°C) = 3213 Density (g/cm³) = 0.99532 Volume (L) = 0.97107 - Viscosity (mPa s) = 0.69803 + Viscosity (mPa s) = 0.69812 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.197e-02 Mass of water (kg) = 9.645e-01 @@ -1219,7 +1220,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 Specific Conductance (µS/cm, 38°C) = 3273 Density (g/cm³) = 0.99496 Volume (L) = 0.97143 - Viscosity (mPa s) = 0.68464 + Viscosity (mPa s) = 0.68474 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.194e-02 Mass of water (kg) = 9.645e-01 @@ -1302,7 +1303,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 Specific Conductance (µS/cm, 39°C) = 3333 Density (g/cm³) = 0.99459 Volume (L) = 0.97179 - Viscosity (mPa s) = 0.67166 + Viscosity (mPa s) = 0.67177 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.191e-02 Mass of water (kg) = 9.645e-01 @@ -1385,7 +1386,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Specific Conductance (µS/cm, 40°C) = 3392 Density (g/cm³) = 0.99421 Volume (L) = 0.97216 - Viscosity (mPa s) = 0.65908 + Viscosity (mPa s) = 0.65919 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.187e-02 Mass of water (kg) = 9.645e-01 @@ -1468,7 +1469,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Specific Conductance (µS/cm, 41°C) = 3452 Density (g/cm³) = 0.99382 Volume (L) = 0.97254 - Viscosity (mPa s) = 0.64688 + Viscosity (mPa s) = 0.64699 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.182e-02 Mass of water (kg) = 9.645e-01 @@ -1551,7 +1552,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Specific Conductance (µS/cm, 42°C) = 3511 Density (g/cm³) = 0.99343 Volume (L) = 0.97293 - Viscosity (mPa s) = 0.63504 + Viscosity (mPa s) = 0.63516 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.177e-02 Mass of water (kg) = 9.645e-01 @@ -1631,10 +1632,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 pH = 6.839 Charge balance pe = 9.566 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 43°C) = 3570 + Specific Conductance (µS/cm, 43°C) = 3569 Density (g/cm³) = 0.99302 Volume (L) = 0.97332 - Viscosity (mPa s) = 0.62355 + Viscosity (mPa s) = 0.62367 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.171e-02 Mass of water (kg) = 9.645e-01 @@ -1717,7 +1718,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 Specific Conductance (µS/cm, 44°C) = 3628 Density (g/cm³) = 0.99261 Volume (L) = 0.97372 - Viscosity (mPa s) = 0.61239 + Viscosity (mPa s) = 0.61252 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.165e-02 Mass of water (kg) = 9.645e-01 @@ -1800,7 +1801,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 Specific Conductance (µS/cm, 45°C) = 3686 Density (g/cm³) = 0.99220 Volume (L) = 0.97413 - Viscosity (mPa s) = 0.60156 + Viscosity (mPa s) = 0.60169 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.158e-02 Mass of water (kg) = 9.645e-01 @@ -1880,10 +1881,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 pH = 6.805 Charge balance pe = 9.381 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 46°C) = 3744 + Specific Conductance (µS/cm, 46°C) = 3743 Density (g/cm³) = 0.99177 Volume (L) = 0.97454 - Viscosity (mPa s) = 0.59103 + Viscosity (mPa s) = 0.59117 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.151e-02 Mass of water (kg) = 9.645e-01 @@ -1963,10 +1964,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 pH = 6.794 Charge balance pe = 9.319 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 47°C) = 3801 + Specific Conductance (µS/cm, 47°C) = 3800 Density (g/cm³) = 0.99134 Volume (L) = 0.97497 - Viscosity (mPa s) = 0.58080 + Viscosity (mPa s) = 0.58095 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.142e-02 Mass of water (kg) = 9.645e-01 @@ -2046,10 +2047,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 pH = 6.783 Charge balance pe = 9.215 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 48°C) = 3858 + Specific Conductance (µS/cm, 48°C) = 3857 Density (g/cm³) = 0.99090 Volume (L) = 0.97540 - Viscosity (mPa s) = 0.57086 + Viscosity (mPa s) = 0.57101 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.134e-02 Mass of water (kg) = 9.645e-01 @@ -2129,10 +2130,10 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.773 Charge balance pe = 9.197 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 49°C) = 3914 + Specific Conductance (µS/cm, 49°C) = 3913 Density (g/cm³) = 0.99045 Volume (L) = 0.97583 - Viscosity (mPa s) = 0.56120 + Viscosity (mPa s) = 0.56135 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.125e-02 Mass of water (kg) = 9.645e-01 @@ -2212,10 +2213,10 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.762 Charge balance pe = -1.655 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 3970 + Specific Conductance (µS/cm, 50°C) = 3969 Density (g/cm³) = 0.99000 Volume (L) = 0.97627 - Viscosity (mPa s) = 0.55180 + Viscosity (mPa s) = 0.55195 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.115e-02 Mass of water (kg) = 9.645e-01 @@ -2295,10 +2296,10 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 pH = 6.752 Charge balance pe = -2.096 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 51°C) = 4025 + Specific Conductance (µS/cm, 51°C) = 4024 Density (g/cm³) = 0.98954 Volume (L) = 0.97672 - Viscosity (mPa s) = 0.54265 + Viscosity (mPa s) = 0.54281 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.105e-02 Mass of water (kg) = 9.645e-01 @@ -2381,7 +2382,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 Specific Conductance (µS/cm, 52°C) = 4079 Density (g/cm³) = 0.98908 Volume (L) = 0.97718 - Viscosity (mPa s) = 0.53376 + Viscosity (mPa s) = 0.53392 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.094e-02 Mass of water (kg) = 9.645e-01 @@ -2461,10 +2462,10 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 pH = 6.732 Charge balance pe = 8.915 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 53°C) = 4134 + Specific Conductance (µS/cm, 53°C) = 4133 Density (g/cm³) = 0.98860 Volume (L) = 0.97764 - Viscosity (mPa s) = 0.52510 + Viscosity (mPa s) = 0.52526 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.083e-02 Mass of water (kg) = 9.645e-01 @@ -2547,7 +2548,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 Specific Conductance (µS/cm, 54°C) = 4187 Density (g/cm³) = 0.98812 Volume (L) = 0.97811 - Viscosity (mPa s) = 0.51666 + Viscosity (mPa s) = 0.51684 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.071e-02 Mass of water (kg) = 9.645e-01 @@ -2630,7 +2631,7 @@ Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 55°C) = 4201 Density (g/cm³) = 0.98762 Volume (L) = 1.05117 - Viscosity (mPa s) = 0.50842 + Viscosity (mPa s) = 0.50859 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.020e-02 Mass of water (kg) = 1.036e+00 @@ -2713,7 +2714,7 @@ Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 56°C) = 4190 Density (g/cm³) = 0.98709 Volume (L) = 1.05168 - Viscosity (mPa s) = 0.50037 + Viscosity (mPa s) = 0.50054 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.946e-02 Mass of water (kg) = 1.036e+00 @@ -2796,7 +2797,7 @@ Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 57°C) = 4178 Density (g/cm³) = 0.98656 Volume (L) = 1.05221 - Viscosity (mPa s) = 0.49252 + Viscosity (mPa s) = 0.49270 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.874e-02 Mass of water (kg) = 1.036e+00 @@ -2879,7 +2880,7 @@ Gypsum -0.04 -4.68 -4.64 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 58°C) = 4165 Density (g/cm³) = 0.98602 Volume (L) = 1.05274 - Viscosity (mPa s) = 0.48488 + Viscosity (mPa s) = 0.48506 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.802e-02 Mass of water (kg) = 1.036e+00 @@ -2962,7 +2963,7 @@ Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 59°C) = 4151 Density (g/cm³) = 0.98548 Volume (L) = 1.05328 - Viscosity (mPa s) = 0.47744 + Viscosity (mPa s) = 0.47762 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.731e-02 Mass of water (kg) = 1.036e+00 @@ -3042,10 +3043,10 @@ Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 pH = 6.658 Charge balance pe = 8.549 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 60°C) = 4137 + Specific Conductance (µS/cm, 60°C) = 4136 Density (g/cm³) = 0.98493 Volume (L) = 1.05382 - Viscosity (mPa s) = 0.47018 + Viscosity (mPa s) = 0.47036 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.662e-02 Mass of water (kg) = 1.036e+00 @@ -3125,10 +3126,10 @@ Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 pH = 6.648 Charge balance pe = 8.493 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 61°C) = 4121 + Specific Conductance (µS/cm, 61°C) = 4120 Density (g/cm³) = 0.98438 Volume (L) = 1.05438 - Viscosity (mPa s) = 0.46310 + Viscosity (mPa s) = 0.46328 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.594e-02 Mass of water (kg) = 1.036e+00 @@ -3208,10 +3209,10 @@ Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 pH = 6.638 Charge balance pe = 8.491 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 62°C) = 4105 + Specific Conductance (µS/cm, 62°C) = 4104 Density (g/cm³) = 0.98382 Volume (L) = 1.05493 - Viscosity (mPa s) = 0.45620 + Viscosity (mPa s) = 0.45638 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.526e-02 Mass of water (kg) = 1.036e+00 @@ -3294,7 +3295,7 @@ Gypsum -0.08 -4.75 -4.66 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 63°C) = 4087 Density (g/cm³) = 0.98326 Volume (L) = 1.05550 - Viscosity (mPa s) = 0.44947 + Viscosity (mPa s) = 0.44965 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.460e-02 Mass of water (kg) = 1.036e+00 @@ -3377,7 +3378,7 @@ Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 64°C) = 4069 Density (g/cm³) = 0.98269 Volume (L) = 1.05607 - Viscosity (mPa s) = 0.44290 + Viscosity (mPa s) = 0.44309 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.395e-02 Mass of water (kg) = 1.036e+00 @@ -3457,10 +3458,10 @@ Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 pH = 6.608 Charge balance pe = 8.273 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 65°C) = 4051 + Specific Conductance (µS/cm, 65°C) = 4050 Density (g/cm³) = 0.98212 Volume (L) = 1.05665 - Viscosity (mPa s) = 0.43649 + Viscosity (mPa s) = 0.43668 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.331e-02 Mass of water (kg) = 1.036e+00 @@ -3540,10 +3541,10 @@ Gypsum -0.11 -4.79 -4.67 1.000e+00 0 -1.000e+00 pH = 6.598 Charge balance pe = 8.218 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 66°C) = 4031 + Specific Conductance (µS/cm, 66°C) = 4030 Density (g/cm³) = 0.98154 Volume (L) = 1.05724 - Viscosity (mPa s) = 0.43024 + Viscosity (mPa s) = 0.43043 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.268e-02 Mass of water (kg) = 1.036e+00 @@ -3623,10 +3624,10 @@ Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 pH = 6.589 Charge balance pe = 8.164 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 67°C) = 4011 + Specific Conductance (µS/cm, 67°C) = 4010 Density (g/cm³) = 0.98095 Volume (L) = 1.05783 - Viscosity (mPa s) = 0.42414 + Viscosity (mPa s) = 0.42433 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.206e-02 Mass of water (kg) = 1.036e+00 @@ -3706,10 +3707,10 @@ Gypsum -0.13 -4.81 -4.68 1.000e+00 0 -1.000e+00 pH = 6.579 Charge balance pe = 8.110 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 68°C) = 3990 + Specific Conductance (µS/cm, 68°C) = 3989 Density (g/cm³) = 0.98037 Volume (L) = 1.05843 - Viscosity (mPa s) = 0.41818 + Viscosity (mPa s) = 0.41837 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.145e-02 Mass of water (kg) = 1.036e+00 @@ -3789,10 +3790,10 @@ Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 pH = 6.570 Charge balance pe = 8.057 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 69°C) = 3969 + Specific Conductance (µS/cm, 69°C) = 3968 Density (g/cm³) = 0.97977 Volume (L) = 1.05904 - Viscosity (mPa s) = 0.41236 + Viscosity (mPa s) = 0.41255 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.086e-02 Mass of water (kg) = 1.036e+00 @@ -3875,7 +3876,7 @@ Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 70°C) = 3946 Density (g/cm³) = 0.97917 Volume (L) = 1.05965 - Viscosity (mPa s) = 0.40667 + Viscosity (mPa s) = 0.40686 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.027e-02 Mass of water (kg) = 1.036e+00 @@ -3955,10 +3956,10 @@ Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00 pH = 6.552 Charge balance pe = 7.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 71°C) = 3924 + Specific Conductance (µS/cm, 71°C) = 3923 Density (g/cm³) = 0.97857 Volume (L) = 1.06027 - Viscosity (mPa s) = 0.40112 + Viscosity (mPa s) = 0.40131 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.969e-02 Mass of water (kg) = 1.036e+00 @@ -4041,7 +4042,7 @@ Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 72°C) = 3900 Density (g/cm³) = 0.97796 Volume (L) = 1.06090 - Viscosity (mPa s) = 0.39569 + Viscosity (mPa s) = 0.39588 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.912e-02 Mass of water (kg) = 1.036e+00 @@ -4124,7 +4125,7 @@ Gypsum -0.18 -4.88 -4.70 1.000e+00 0 -1.000e+00 Specific Conductance (µS/cm, 73°C) = 3876 Density (g/cm³) = 0.97735 Volume (L) = 1.06153 - Viscosity (mPa s) = 0.39039 + Viscosity (mPa s) = 0.39058 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.856e-02 Mass of water (kg) = 1.036e+00 @@ -4204,10 +4205,10 @@ Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 pH = 6.525 Charge balance pe = 7.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 74°C) = 3852 + Specific Conductance (µS/cm, 74°C) = 3851 Density (g/cm³) = 0.97673 Volume (L) = 1.06217 - Viscosity (mPa s) = 0.38521 + Viscosity (mPa s) = 0.38540 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.802e-02 Mass of water (kg) = 1.036e+00 @@ -4287,10 +4288,10 @@ Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00 pH = 6.516 Charge balance pe = 7.738 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 3827 + Specific Conductance (µS/cm, 75°C) = 3826 Density (g/cm³) = 0.97611 Volume (L) = 1.06282 - Viscosity (mPa s) = 0.38014 + Viscosity (mPa s) = 0.38033 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.748e-02 Mass of water (kg) = 1.036e+00 diff --git a/phreeqc3-examples/ex21.out b/phreeqc3-examples/ex21.out index 339f19af..d0770472 100644 --- a/phreeqc3-examples/ex21.out +++ b/phreeqc3-examples/ex21.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -139,7 +140,6 @@ H(0) 1.416e-25 H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61 Na 1.000e-03 Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.48 - NaOH 9.767e-21 9.769e-21 -20.010 -20.010 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 @@ -436,10 +436,10 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (µS/cm, 23°C) = 29068 + Specific Conductance (µS/cm, 23°C) = 29069 Density (g/cm³) = 1.01168 Volume (L) = 0.20147 - Viscosity (mPa s) = 0.96935 + Viscosity (mPa s) = 0.96932 Activity of water = 0.990 Ionic strength (mol/kgw) = 3.633e-01 Mass of water (kg) = 2.000e-01 @@ -502,7 +502,6 @@ Na 2.400e-01 Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85 NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 - NaOH 5.351e-18 5.818e-18 -17.272 -17.235 0.036 (0) O(0) 2.438e-04 O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24 S(6) 1.410e-02 diff --git a/phreeqc3-examples/ex22 b/phreeqc3-examples/ex22 index 0bc0fb9e..7309ad8e 100644 --- a/phreeqc3-examples/ex22 +++ b/phreeqc3-examples/ex22 @@ -1,58 +1,67 @@ -TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure - with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. +TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with + Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. +#PRINT; -reset false SOLUTION 1 GAS_PHASE 1 -fixed_volume CO2(g) 0 H2O(g) 0 REACTION - CO2 1; 0 27*1 + CO2 1; 0 31*1 INCREMENTAL_REACTIONS true -USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C - -plot_tsv_file co2.tsv - -axis_titles "Pressure, in atmospheres" \ - "CO2 concentration, in moles per kilogram water" +USER_GRAPH 1 Example 22, + -chart_title "CO2 solubility at high pressures, 25 - 100 ºC" + -plot_csv_file co2.dat + -axis_titles "Pressure / atm" "CO2 / (mol/kgw)" -axis_scale x_axis 0 500 -axis_scale y_axis 0 2 -connect_simulations false 10 graph_x PR_P("CO2(g)") 20 graph_y TOT("C(4)") -end -USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C - -headings 25C - -axis_titles "Molar volume of CO2 gas, in liters per mole" \ - "CO2 pressure, in atmospheres" - -axis_scale x_axis 0 1 - -axis_scale y_axis 0 500 +USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC + -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937" + -plot_csv_file co2_VP.dat + -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm" + -axis_scale x_axis 0 0.7 + -axis_scale y_axis 0 700 -connect_simulations false - 10 plot_xy gas_vm, gas_p symbol = None - -end + 10 graph_x gas_vm : graph_y gas_p END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 29*1 REACTION_TEMPERATURE 2 50 -USER_GRAPH 2 - -headings 50C END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 27*1 REACTION_TEMPERATURE 3 75 -USER_GRAPH 2 - -headings 75C +USER_GRAPH 2; -active false END USE solution 1 USE gas_phase 1 -USE reaction 1 +REACTION + CO2 1; 0 28*1 REACTION_TEMPERATURE 4 100 -USER_GRAPH 2 - -headings 100C +USER_GRAPH 2; -active true +END + +USE solution 1 +USE gas_phase 1 +REACTION + CO2 1; 0 26*1 +REACTION_TEMPERATURE 5 + 150 +USER_GRAPH 1; -active false +USER_GRAPH 2; -active true END diff --git a/phreeqc3-examples/ex22.out b/phreeqc3-examples/ex22.out index baa2a407..9b1020d5 100644 --- a/phreeqc3-examples/ex22.out +++ b/phreeqc3-examples/ex22.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -20,8 +21,8 @@ Reading data base. Reading input data for simulation 1. ------------------------------------ - TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure - with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. + TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with + Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. SOLUTION 1 GAS_PHASE 1 fixed_volume @@ -29,32 +30,33 @@ Reading input data for simulation 1. H2O(g) 0 REACTION CO2 1 - 0 27*1 + 0 31*1 INCREMENTAL_REACTIONS true - USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C - -plot_tsv_file co2.tsv - -axis_titles "Pressure, in atmospheres" "CO2 concentration, in moles per kilogram water" + USER_GRAPH 1 Example 22, + -chart_title "CO2 solubility at high pressures, 25 - 100 ºC" + -plot_csv_file co2.dat + -axis_titles "Pressure / atm" "CO2 / (mol/kgw)" -axis_scale x_axis 0 500 -axis_scale y_axis 0 2 -connect_simulations false 10 graph_x PR_P("CO2(g)") 20 graph_y TOT("C(4)") -end - USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C - -headings 25C - -axis_titles "Molar volume of CO2 gas, in liters per mole" "CO2 pressure, in atmospheres" - -axis_scale x_axis 0 1 - -axis_scale y_axis 0 500 + USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC + -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937" + -plot_csv_file co2_VP.dat + -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm" + -axis_scale x_axis 0 0.7 + -axis_scale y_axis 0 700 -connect_simulations false - 10 plot_xy gas_vm, gas_p symbol = None - -end + 10 graph_x gas_vm : graph_y gas_p END ----- TITLE ----- - Example 22.--Compare experimental CO2 solubilities at high CO2 pressure - with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. + Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with + Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. ------------------------------------------- Beginning of initial solution calculations. @@ -245,10 +247,10 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 pH = 3.368 Charge balance pe = 14.672 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 165 + Specific Conductance (µS/cm, 25°C) = 164 Density (g/cm³) = 1.00156 Volume (L) = 1.01670 - Viscosity (mPa s) = 0.89006 + Viscosity (mPa s) = 0.91920 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.384e-04 Mass of water (kg) = 1.000e+00 @@ -339,10 +341,10 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 pH = 3.241 Charge balance pe = 14.793 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 218 + Specific Conductance (µS/cm, 25°C) = 216 Density (g/cm³) = 1.00523 Volume (L) = 1.02762 - Viscosity (mPa s) = 0.88995 + Viscosity (mPa s) = 0.94202 Activity of water = 0.987 Ionic strength (mol/kgw) = 5.901e-04 Mass of water (kg) = 1.000e+00 @@ -433,10 +435,10 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 pH = 3.178 Charge balance pe = 14.865 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 248 + Specific Conductance (µS/cm, 25°C) = 245 Density (g/cm³) = 1.00802 Volume (L) = 1.03574 - Viscosity (mPa s) = 0.88983 + Viscosity (mPa s) = 0.95902 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.833e-04 Mass of water (kg) = 9.999e-01 @@ -527,10 +529,10 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 pH = 3.142 Charge balance pe = 14.877 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 267 + Specific Conductance (µS/cm, 25°C) = 263 Density (g/cm³) = 1.01002 Volume (L) = 1.04130 - Viscosity (mPa s) = 0.88973 + Viscosity (mPa s) = 0.97075 Activity of water = 0.980 Ionic strength (mol/kgw) = 7.422e-04 Mass of water (kg) = 9.999e-01 @@ -621,10 +623,10 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 pH = 3.122 Charge balance pe = 14.890 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 278 + Specific Conductance (µS/cm, 25°C) = 273 Density (g/cm³) = 1.01134 Volume (L) = 1.04476 - Viscosity (mPa s) = 0.88965 + Viscosity (mPa s) = 0.97819 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.783e-04 Mass of water (kg) = 9.999e-01 @@ -715,10 +717,10 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 pH = 3.111 Charge balance pe = 14.943 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 284 + Specific Conductance (µS/cm, 25°C) = 279 Density (g/cm³) = 1.01215 Volume (L) = 1.04668 - Viscosity (mPa s) = 0.88959 + Viscosity (mPa s) = 0.98243 Activity of water = 0.978 Ionic strength (mol/kgw) = 7.989e-04 Mass of water (kg) = 9.999e-01 @@ -809,10 +811,10 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 pH = 3.105 Charge balance pe = 14.977 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 287 + Specific Conductance (µS/cm, 25°C) = 282 Density (g/cm³) = 1.01257 Volume (L) = 1.04759 - Viscosity (mPa s) = 0.88955 + Viscosity (mPa s) = 0.98452 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.092e-04 Mass of water (kg) = 9.999e-01 @@ -903,10 +905,10 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 pH = 3.103 Charge balance pe = 14.980 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 289 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01273 Volume (L) = 1.04788 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98529 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.131e-04 Mass of water (kg) = 9.998e-01 @@ -997,10 +999,10 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 pH = 3.103 Charge balance pe = 14.928 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 289 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01275 Volume (L) = 1.04787 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98535 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.134e-04 Mass of water (kg) = 9.998e-01 @@ -1091,10 +1093,10 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 pH = 3.103 Charge balance pe = 14.901 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 289 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01275 Volume (L) = 1.04780 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98532 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.133e-04 Mass of water (kg) = 9.997e-01 @@ -1185,10 +1187,10 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 pH = 3.103 Charge balance pe = 14.638 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 289 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01273 Volume (L) = 1.04770 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98522 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.129e-04 Mass of water (kg) = 9.997e-01 @@ -1279,10 +1281,10 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 pH = 3.104 Charge balance pe = 2.312 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 288 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01271 Volume (L) = 1.04756 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98509 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.123e-04 Mass of water (kg) = 9.996e-01 @@ -1373,10 +1375,10 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 pH = 3.104 Charge balance pe = 14.806 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 288 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01269 Volume (L) = 1.04741 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98492 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.116e-04 Mass of water (kg) = 9.995e-01 @@ -1467,10 +1469,10 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 pH = 3.104 Charge balance pe = 14.718 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 288 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01267 Volume (L) = 1.04724 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98477 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.110e-04 Mass of water (kg) = 9.995e-01 @@ -1561,10 +1563,10 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 pH = 3.105 Charge balance pe = 14.909 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 288 + Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01265 Volume (L) = 1.04709 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98465 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.105e-04 Mass of water (kg) = 9.994e-01 @@ -1655,10 +1657,10 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 pH = 3.105 Charge balance pe = 14.952 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 288 + Specific Conductance (µS/cm, 25°C) = 282 Density (g/cm³) = 1.01265 Volume (L) = 1.04696 - Viscosity (mPa s) = 0.88954 + Viscosity (mPa s) = 0.98459 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.102e-04 Mass of water (kg) = 9.993e-01 @@ -1749,10 +1751,10 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 pH = 3.102 Charge balance pe = 14.961 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 290 + Specific Conductance (µS/cm, 25°C) = 284 Density (g/cm³) = 1.01297 Volume (L) = 1.04694 - Viscosity (mPa s) = 0.88947 + Viscosity (mPa s) = 0.98520 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.154e-04 Mass of water (kg) = 9.992e-01 @@ -1843,10 +1845,10 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 pH = 3.097 Charge balance pe = 14.914 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 293 + Specific Conductance (µS/cm, 25°C) = 287 Density (g/cm³) = 1.01354 Volume (L) = 1.04694 - Viscosity (mPa s) = 0.88936 + Viscosity (mPa s) = 0.98618 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.244e-04 Mass of water (kg) = 9.991e-01 @@ -1937,10 +1939,10 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 pH = 3.091 Charge balance pe = 14.977 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 297 + Specific Conductance (µS/cm, 25°C) = 291 Density (g/cm³) = 1.01434 Volume (L) = 1.04689 - Viscosity (mPa s) = 0.88921 + Viscosity (mPa s) = 0.98743 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.368e-04 Mass of water (kg) = 9.989e-01 @@ -2031,10 +2033,10 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 pH = 3.083 Charge balance pe = 14.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 303 + Specific Conductance (µS/cm, 25°C) = 297 Density (g/cm³) = 1.01543 Volume (L) = 1.04675 - Viscosity (mPa s) = 0.88900 + Viscosity (mPa s) = 0.98895 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.532e-04 Mass of water (kg) = 9.988e-01 @@ -2125,10 +2127,10 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 pH = 3.072 Charge balance pe = 14.978 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 311 + Specific Conductance (µS/cm, 25°C) = 305 Density (g/cm³) = 1.01684 Volume (L) = 1.04648 - Viscosity (mPa s) = 0.88875 + Viscosity (mPa s) = 0.99076 Activity of water = 0.975 Ionic strength (mol/kgw) = 8.742e-04 Mass of water (kg) = 9.987e-01 @@ -2226,10 +2228,10 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 pH = 3.059 Charge balance pe = 15.552 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 320 + Specific Conductance (µS/cm, 25°C) = 314 Density (g/cm³) = 1.01866 Volume (L) = 1.04600 - Viscosity (mPa s) = 0.88844 + Viscosity (mPa s) = 0.99284 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.010e-04 Mass of water (kg) = 9.986e-01 @@ -2327,10 +2329,10 @@ H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 pH = 3.044 Charge balance pe = 16.115 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 333 + Specific Conductance (µS/cm, 25°C) = 326 Density (g/cm³) = 1.02093 Volume (L) = 1.04525 - Viscosity (mPa s) = 0.88812 + Viscosity (mPa s) = 0.99523 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.345e-04 Mass of water (kg) = 9.985e-01 @@ -2428,10 +2430,10 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 pH = 3.025 Charge balance pe = 16.133 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 349 + Specific Conductance (µS/cm, 25°C) = 341 Density (g/cm³) = 1.02376 Volume (L) = 1.04415 - Viscosity (mPa s) = 0.88780 + Viscosity (mPa s) = 0.99796 Activity of water = 0.973 Ionic strength (mol/kgw) = 9.763e-04 Mass of water (kg) = 9.983e-01 @@ -2529,10 +2531,10 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 pH = 3.003 Charge balance pe = 16.153 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 368 + Specific Conductance (µS/cm, 25°C) = 360 Density (g/cm³) = 1.02723 Volume (L) = 1.04258 - Viscosity (mPa s) = 0.88755 + Viscosity (mPa s) = 1.00108 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.028e-03 Mass of water (kg) = 9.982e-01 @@ -2630,10 +2632,10 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 pH = 2.976 Charge balance pe = 16.178 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 393 + Specific Conductance (µS/cm, 25°C) = 384 Density (g/cm³) = 1.03147 Volume (L) = 1.04041 - Viscosity (mPa s) = 0.88750 + Viscosity (mPa s) = 1.00471 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.094e-03 Mass of water (kg) = 9.981e-01 @@ -2731,10 +2733,10 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 pH = 2.945 Charge balance pe = 16.206 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 425 + Specific Conductance (µS/cm, 25°C) = 415 Density (g/cm³) = 1.03663 Volume (L) = 1.03747 - Viscosity (mPa s) = 0.88783 + Viscosity (mPa s) = 1.00901 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.176e-03 Mass of water (kg) = 9.980e-01 @@ -2781,6 +2783,410 @@ O(0) 7.167e-10 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. +Reaction step 29. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 705.72 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.80e-02 liters/mole + P * Vm / RT: 1.09694 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.85 7.028e+02 0.191 2.524e+01 2.619e+01 9.441e-01 +H2O(g) 0.47 2.960e+00 0.017 1.071e-01 1.103e-01 3.179e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.818e+00 1.815e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.909 Charge balance + pe = 16.239 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 454 + Density (g/cm³) = 1.04287 + Volume (L) = 1.03356 + Viscosity (mPa s) = 1.01430 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 1.280e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.818e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 705.72 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 (138 overall) + Total H = 1.107918e+02 + Total O = 5.902505e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.280e-03 1.234e-03 -2.893 -2.909 -0.016 0.00 + OH- 1.451e-11 1.395e-11 -10.838 -10.855 -0.017 -1.95 + H2O 5.551e+01 9.700e-01 1.744 -0.013 0.000 17.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.999 -128.998 0.000 36.18 +C(4) 1.818e+00 + CO2 1.710e+00 1.710e+00 0.233 0.233 0.000 34.11 + (CO2)2 5.365e-02 5.367e-02 -1.270 -1.270 0.000 68.22 + HCO3- 1.280e-03 1.232e-03 -2.893 -2.909 -0.017 26.56 + CO3-2 1.121e-10 9.622e-11 -9.950 -10.017 -0.066 1.56 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.800 -41.800 0.000 28.34 +O(0) 7.167e-10 + O2 3.583e-10 3.585e-10 -9.446 -9.446 0.000 29.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 706 atm) + + CH4(g) -125.74 -129.00 -3.25 CH4 + CO2(g) 2.13 0.23 -1.89 CO2 Pressure 702.8 atm, phi 0.191 + H2(g) -38.34 -41.80 -3.46 H2 + H2O(g) -1.30 -0.01 1.28 H2O Pressure 3.0 atm, phi 0.017 + O2(g) -6.18 -9.45 -3.26 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 893.08 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.67e-02 liters/mole + P * Vm / RT: 1.33993 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.95 8.894e+02 0.201 2.619e+01 2.713e+01 9.449e-01 +H2O(g) 0.56 3.666e+00 0.016 1.103e-01 1.118e-01 1.531e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.873e+00 1.870e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.866 Charge balance + pe = 16.278 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 505 + Density (g/cm³) = 1.05046 + Volume (L) = 1.02838 + Viscosity (mPa s) = 1.02112 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 1.414e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.873e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 893.08 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 (147 overall) + Total H = 1.107888e+02 + Total O = 5.913372e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.414e-03 1.361e-03 -2.849 -2.866 -0.017 0.00 + OH- 1.496e-11 1.436e-11 -10.825 -10.843 -0.018 -1.51 + H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.42 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.076 -129.076 0.000 36.31 +C(4) 1.873e+00 + CO2 1.759e+00 1.759e+00 0.245 0.245 0.000 34.03 + (CO2)2 5.677e-02 5.679e-02 -1.246 -1.246 0.000 68.06 + HCO3- 1.414e-03 1.359e-03 -2.849 -2.867 -0.017 26.97 + CO3-2 1.330e-10 1.135e-10 -9.876 -9.945 -0.069 2.69 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.886 -41.886 0.000 28.28 +O(0) 7.167e-10 + O2 3.584e-10 3.585e-10 -9.446 -9.446 0.000 29.38 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 893 atm) + + CH4(g) -125.70 -129.08 -3.38 CH4 + CO2(g) 2.25 0.25 -2.01 CO2 Pressure 889.4 atm, phi 0.201 + H2(g) -38.34 -41.89 -3.55 H2 + H2O(g) -1.24 -0.01 1.23 H2O Pressure 3.7 atm, phi 0.016 + O2(g) -6.09 -9.45 -3.36 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1134.73 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.55e-02 liters/mole + P * Vm / RT: 1.64522 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.05 1.130e+03 0.226 2.713e+01 2.808e+01 9.490e-01 +H2O(g) 0.65 4.478e+00 0.015 1.118e-01 1.112e-01 -5.962e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.925e+00 1.921e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.816 Charge balance + pe = 16.323 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 572 + Density (g/cm³) = 1.05981 + Volume (L) = 1.02144 + Viscosity (mPa s) = 1.03051 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.591e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.925e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 1134.73 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 54 (155 overall) + Total H = 1.107900e+02 + Total O = 5.923633e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.591e-03 1.529e-03 -2.798 -2.816 -0.017 0.00 + OH- 1.558e-11 1.493e-11 -10.807 -10.826 -0.018 -0.99 + H2O 5.551e+01 9.683e-01 1.744 -0.014 0.000 17.26 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.181 -129.181 0.000 36.45 +C(4) 1.925e+00 + CO2 1.804e+00 1.804e+00 0.256 0.256 0.000 33.93 + (CO2)2 5.971e-02 5.974e-02 -1.224 -1.224 0.000 67.87 + HCO3- 1.591e-03 1.527e-03 -2.798 -2.816 -0.018 27.45 + CO3-2 1.638e-10 1.387e-10 -9.786 -9.858 -0.072 4.01 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.996 -41.995 0.000 28.22 +O(0) 7.167e-10 + O2 3.584e-10 3.585e-10 -9.446 -9.446 0.000 29.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1135 atm) + + CH4(g) -125.65 -129.18 -3.54 CH4 + CO2(g) 2.41 0.26 -2.15 CO2 Pressure 1130.2 atm, phi 0.226 + H2(g) -38.33 -42.00 -3.67 H2 + H2O(g) -1.17 -0.01 1.16 H2O Pressure 4.5 atm, phi 0.015 + O2(g) -5.97 -9.45 -3.48 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1452.23 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.43e-02 liters/mole + P * Vm / RT: 2.03657 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.16 1.447e+03 0.278 2.808e+01 2.904e+01 9.583e-01 +H2O(g) 0.73 5.375e+00 0.016 1.112e-01 1.079e-01 -3.372e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.966e+00 1.962e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.756 Charge balance + pe = 16.377 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 663 + Density (g/cm³) = 1.07179 + Volume (L) = 1.01178 + Viscosity (mPa s) = 1.04480 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.831e-03 + Mass of water (kg) = 9.980e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.966e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 1452.23 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 67 (168 overall) + Total H = 1.107967e+02 + Total O = 5.932304e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.831e-03 1.755e-03 -2.737 -2.756 -0.018 0.00 + OH- 1.644e-11 1.572e-11 -10.784 -10.804 -0.020 -0.40 + H2O 5.551e+01 9.676e-01 1.744 -0.014 0.000 17.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -129.327 -129.327 0.000 36.60 +C(4) 1.966e+00 + CO2 1.840e+00 1.841e+00 0.265 0.265 0.000 33.81 + (CO2)2 6.216e-02 6.218e-02 -1.207 -1.206 0.000 67.63 + HCO3- 1.831e-03 1.752e-03 -2.737 -2.756 -0.019 28.01 + CO3-2 2.117e-10 1.776e-10 -9.674 -9.751 -0.076 5.53 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.140 -42.140 0.000 28.15 +O(0) 7.167e-10 + O2 3.583e-10 3.585e-10 -9.446 -9.446 0.000 28.96 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1452 atm) + + CH4(g) -125.58 -129.33 -3.74 CH4 + CO2(g) 2.60 0.26 -2.34 CO2 Pressure 1446.9 atm, phi 0.278 + H2(g) -38.31 -42.14 -3.83 H2 + H2O(g) -1.08 -0.01 1.06 H2O Pressure 5.4 atm, phi 0.016 + O2(g) -5.81 -9.45 -3.64 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + ------------------ End of simulation. ------------------ @@ -2791,11 +3197,11 @@ Reading input data for simulation 2. USE solution 1 USE gas_phase 1 - USE reaction 1 + REACTION + CO2 1 + 0 29*1 REACTION_TEMPERATURE 2 50 - USER_GRAPH 2 - -headings 50C END ----------------------------------------- Beginning of batch-reaction calculations. @@ -2835,7 +3241,7 @@ Total pressure: 0.12 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) -99.99 0.000e+00 0.191 0.000e+00 0.000e+00 0.000e+00 +CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00 H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 -----------------------------Solution composition------------------------------ @@ -2936,7 +3342,7 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 Specific Conductance (µS/cm, 50°C) = 205 Density (g/cm³) = 0.99137 Volume (L) = 1.02222 - Viscosity (mPa s) = 0.54698 + Viscosity (mPa s) = 0.55428 Activity of water = 0.995 Ionic strength (mol/kgw) = 4.059e-04 Mass of water (kg) = 9.999e-01 @@ -3028,10 +3434,10 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 pH = 3.277 Charge balance pe = 2.454 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 270 + Specific Conductance (µS/cm, 50°C) = 269 Density (g/cm³) = 0.99409 Volume (L) = 1.03007 - Viscosity (mPa s) = 0.54734 + Viscosity (mPa s) = 0.56005 Activity of water = 0.991 Ionic strength (mol/kgw) = 5.432e-04 Mass of water (kg) = 9.999e-01 @@ -3123,10 +3529,10 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 pH = 3.215 Charge balance pe = 2.643 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 308 + Specific Conductance (µS/cm, 50°C) = 307 Density (g/cm³) = 0.99620 Volume (L) = 1.03584 - Viscosity (mPa s) = 0.54765 + Viscosity (mPa s) = 0.56436 Activity of water = 0.988 Ionic strength (mol/kgw) = 6.276e-04 Mass of water (kg) = 9.998e-01 @@ -3218,10 +3624,10 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 pH = 3.178 Charge balance pe = 12.681 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 333 + Specific Conductance (µS/cm, 50°C) = 330 Density (g/cm³) = 0.99780 Volume (L) = 1.03988 - Viscosity (mPa s) = 0.54791 + Viscosity (mPa s) = 0.56749 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.831e-04 Mass of water (kg) = 9.998e-01 @@ -3313,10 +3719,10 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 pH = 3.156 Charge balance pe = 12.723 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 349 + Specific Conductance (µS/cm, 50°C) = 346 Density (g/cm³) = 0.99898 Volume (L) = 1.04261 - Viscosity (mPa s) = 0.54813 + Viscosity (mPa s) = 0.56971 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.202e-04 Mass of water (kg) = 9.997e-01 @@ -3408,10 +3814,10 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 pH = 3.141 Charge balance pe = 12.654 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 359 + Specific Conductance (µS/cm, 50°C) = 357 Density (g/cm³) = 0.99985 Volume (L) = 1.04438 - Viscosity (mPa s) = 0.54831 + Viscosity (mPa s) = 0.57126 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.453e-04 Mass of water (kg) = 9.997e-01 @@ -3503,10 +3909,10 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 pH = 3.131 Charge balance pe = 2.402 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 367 + Specific Conductance (µS/cm, 50°C) = 364 Density (g/cm³) = 1.00049 Volume (L) = 1.04551 - Viscosity (mPa s) = 0.54846 + Viscosity (mPa s) = 0.57234 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.626e-04 Mass of water (kg) = 9.996e-01 @@ -3598,10 +4004,10 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 pH = 3.125 Charge balance pe = 12.650 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 372 + Specific Conductance (µS/cm, 50°C) = 369 Density (g/cm³) = 1.00098 Volume (L) = 1.04621 - Viscosity (mPa s) = 0.54858 + Viscosity (mPa s) = 0.57310 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.747e-04 Mass of water (kg) = 9.995e-01 @@ -3693,10 +4099,10 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 pH = 3.120 Charge balance pe = 12.901 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 376 + Specific Conductance (µS/cm, 50°C) = 373 Density (g/cm³) = 1.00135 Volume (L) = 1.04665 - Viscosity (mPa s) = 0.54868 + Viscosity (mPa s) = 0.57368 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.838e-04 Mass of water (kg) = 9.994e-01 @@ -3788,10 +4194,10 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 pH = 3.116 Charge balance pe = 12.991 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 379 + Specific Conductance (µS/cm, 50°C) = 376 Density (g/cm³) = 1.00168 Volume (L) = 1.04693 - Viscosity (mPa s) = 0.54877 + Viscosity (mPa s) = 0.57414 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.911e-04 Mass of water (kg) = 9.993e-01 @@ -3883,10 +4289,10 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 pH = 3.112 Charge balance pe = 12.971 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 382 + Specific Conductance (µS/cm, 50°C) = 379 Density (g/cm³) = 1.00199 Volume (L) = 1.04712 - Viscosity (mPa s) = 0.54887 + Viscosity (mPa s) = 0.57456 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.977e-04 Mass of water (kg) = 9.992e-01 @@ -3978,10 +4384,10 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 pH = 3.109 Charge balance pe = 12.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 385 + Specific Conductance (µS/cm, 50°C) = 381 Density (g/cm³) = 1.00231 Volume (L) = 1.04725 - Viscosity (mPa s) = 0.54897 + Viscosity (mPa s) = 0.57497 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.043e-04 Mass of water (kg) = 9.990e-01 @@ -4073,10 +4479,10 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 pH = 3.105 Charge balance pe = 12.852 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 388 + Specific Conductance (µS/cm, 50°C) = 384 Density (g/cm³) = 1.00268 Volume (L) = 1.04734 - Viscosity (mPa s) = 0.54910 + Viscosity (mPa s) = 0.57542 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.115e-04 Mass of water (kg) = 9.989e-01 @@ -4168,10 +4574,10 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 pH = 3.100 Charge balance pe = 12.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 391 + Specific Conductance (µS/cm, 50°C) = 388 Density (g/cm³) = 1.00313 Volume (L) = 1.04741 - Viscosity (mPa s) = 0.54926 + Viscosity (mPa s) = 0.57595 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.198e-04 Mass of water (kg) = 9.987e-01 @@ -4263,10 +4669,10 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 pH = 3.095 Charge balance pe = 13.004 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 396 + Specific Conductance (µS/cm, 50°C) = 392 Density (g/cm³) = 1.00368 Volume (L) = 1.04745 - Viscosity (mPa s) = 0.54946 + Viscosity (mPa s) = 0.57656 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.298e-04 Mass of water (kg) = 9.985e-01 @@ -4358,10 +4764,10 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 pH = 3.089 Charge balance pe = 13.053 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 401 + Specific Conductance (µS/cm, 50°C) = 398 Density (g/cm³) = 1.00438 Volume (L) = 1.04745 - Viscosity (mPa s) = 0.54972 + Viscosity (mPa s) = 0.57730 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.417e-04 Mass of water (kg) = 9.983e-01 @@ -4453,10 +4859,10 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 pH = 3.082 Charge balance pe = 12.930 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 408 + Specific Conductance (µS/cm, 50°C) = 404 Density (g/cm³) = 1.00524 Volume (L) = 1.04738 - Viscosity (mPa s) = 0.55006 + Viscosity (mPa s) = 0.57819 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.561e-04 Mass of water (kg) = 9.981e-01 @@ -4548,10 +4954,10 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 pH = 3.073 Charge balance pe = 12.959 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 416 + Specific Conductance (µS/cm, 50°C) = 412 Density (g/cm³) = 1.00631 Volume (L) = 1.04724 - Viscosity (mPa s) = 0.55049 + Viscosity (mPa s) = 0.57925 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.735e-04 Mass of water (kg) = 9.979e-01 @@ -4643,10 +5049,10 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 pH = 3.063 Charge balance pe = 13.006 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 425 + Specific Conductance (µS/cm, 50°C) = 421 Density (g/cm³) = 1.00763 Volume (L) = 1.04697 - Viscosity (mPa s) = 0.55104 + Viscosity (mPa s) = 0.58051 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.944e-04 Mass of water (kg) = 9.977e-01 @@ -4738,10 +5144,10 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 pH = 3.051 Charge balance pe = 13.077 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 437 + Specific Conductance (µS/cm, 50°C) = 432 Density (g/cm³) = 1.00924 Volume (L) = 1.04656 - Viscosity (mPa s) = 0.55174 + Viscosity (mPa s) = 0.58202 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.196e-04 Mass of water (kg) = 9.975e-01 @@ -4833,10 +5239,10 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 pH = 3.037 Charge balance pe = 13.058 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 451 + Specific Conductance (µS/cm, 50°C) = 446 Density (g/cm³) = 1.01120 Volume (L) = 1.04594 - Viscosity (mPa s) = 0.55262 + Viscosity (mPa s) = 0.58381 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.498e-04 Mass of water (kg) = 9.973e-01 @@ -4935,10 +5341,10 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 pH = 3.021 Charge balance pe = 14.519 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 467 + Specific Conductance (µS/cm, 50°C) = 463 Density (g/cm³) = 1.01357 Volume (L) = 1.04507 - Viscosity (mPa s) = 0.55373 + Viscosity (mPa s) = 0.58594 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.860e-04 Mass of water (kg) = 9.971e-01 @@ -5037,10 +5443,10 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 pH = 3.003 Charge balance pe = 14.536 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 488 + Specific Conductance (µS/cm, 50°C) = 482 Density (g/cm³) = 1.01643 Volume (L) = 1.04387 - Viscosity (mPa s) = 0.55513 + Viscosity (mPa s) = 0.58847 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.030e-03 Mass of water (kg) = 9.969e-01 @@ -5139,10 +5545,10 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 pH = 2.981 Charge balance pe = 14.556 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 512 + Specific Conductance (µS/cm, 50°C) = 507 Density (g/cm³) = 1.01986 Volume (L) = 1.04226 - Viscosity (mPa s) = 0.55689 + Viscosity (mPa s) = 0.59150 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.082e-03 Mass of water (kg) = 9.967e-01 @@ -5241,10 +5647,10 @@ H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 pH = 2.957 Charge balance pe = 14.579 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 542 + Specific Conductance (µS/cm, 50°C) = 536 Density (g/cm³) = 1.02395 Volume (L) = 1.04014 - Viscosity (mPa s) = 0.55913 + Viscosity (mPa s) = 0.59512 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.146e-03 Mass of water (kg) = 9.966e-01 @@ -5343,10 +5749,10 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 pH = 2.929 Charge balance pe = 14.605 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 579 + Specific Conductance (µS/cm, 50°C) = 572 Density (g/cm³) = 1.02885 Volume (L) = 1.03737 - Viscosity (mPa s) = 0.56199 + Viscosity (mPa s) = 0.59952 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.223e-03 Mass of water (kg) = 9.965e-01 @@ -5445,10 +5851,10 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 pH = 2.897 Charge balance pe = 14.634 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 623 + Specific Conductance (µS/cm, 50°C) = 616 Density (g/cm³) = 1.03468 Volume (L) = 1.03381 - Viscosity (mPa s) = 0.56567 + Viscosity (mPa s) = 0.60489 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.318e-03 Mass of water (kg) = 9.964e-01 @@ -5495,6 +5901,210 @@ O(0) 1.070e-08 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. +Reaction step 29. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 996.34 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.78e-02 liters/mole + P * Vm / RT: 1.41885 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.00 9.887e+02 0.296 2.534e+01 2.628e+01 9.435e-01 +H2O(g) 0.88 7.621e+00 0.030 2.004e-01 2.025e-01 2.166e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.728e+00 1.721e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.860 Charge balance + pe = 14.667 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 670 + Density (g/cm³) = 1.04167 + Volume (L) = 1.02922 + Viscosity (mPa s) = 0.61160 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.435e-03 + Mass of water (kg) = 9.963e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.728e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 996.34 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 42 (143 overall) + Total H = 1.106074e+02 + Total O = 5.874637e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.435e-03 1.379e-03 -2.843 -2.860 -0.017 0.00 + OH- 9.204e-11 8.821e-11 -10.036 -10.054 -0.018 -4.50 + H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.53 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.478 -119.478 0.000 37.68 +C(4) 1.728e+00 + CO2 1.547e+00 1.547e+00 0.189 0.189 0.000 34.74 + (CO2)2 8.981e-02 8.984e-02 -1.047 -1.047 0.000 69.48 + HCO3- 1.435e-03 1.377e-03 -2.843 -2.861 -0.018 28.52 + CO3-2 1.982e-10 1.679e-10 -9.703 -9.775 -0.072 3.97 +H(0) 3.431e-39 + H2 1.716e-39 1.716e-39 -38.766 -38.765 0.000 28.24 +O(0) 1.070e-08 + O2 5.348e-09 5.350e-09 -8.272 -8.272 0.000 30.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 996 atm) + + CH4(g) -115.90 -119.48 -3.57 CH4 + CO2(g) 2.47 0.19 -2.28 CO2 Pressure 988.7 atm, phi 0.296 + H2(g) -35.17 -38.77 -3.60 H2 + H2O(g) -0.64 -0.01 0.63 H2O Pressure 7.6 atm, phi 0.030 + O2(g) -4.75 -8.27 -3.52 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1220.78 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.65e-02 liters/mole + P * Vm / RT: 1.67866 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.08 1.212e+03 0.331 2.628e+01 2.722e+01 9.445e-01 +H2O(g) 0.95 8.967e+00 0.029 2.025e-01 2.014e-01 -1.108e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.783e+00 1.777e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.818 Charge balance + pe = 14.705 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 739 + Density (g/cm³) = 1.05008 + Volume (L) = 1.02332 + Viscosity (mPa s) = 0.62017 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 1.583e-03 + Mass of water (kg) = 9.963e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.783e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 1220.78 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 (156 overall) + Total H = 1.106096e+02 + Total O = 5.885843e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.583e-03 1.519e-03 -2.801 -2.818 -0.018 0.00 + OH- 1.005e-10 9.618e-11 -9.998 -10.017 -0.019 -4.59 + H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 17.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.569 -119.569 0.000 37.71 +C(4) 1.783e+00 + CO2 1.592e+00 1.592e+00 0.202 0.202 0.000 34.57 + (CO2)2 9.511e-02 9.514e-02 -1.022 -1.022 0.000 69.15 + HCO3- 1.583e-03 1.516e-03 -2.801 -2.819 -0.019 29.00 + CO3-2 2.378e-10 2.002e-10 -9.624 -9.699 -0.075 5.14 +H(0) 2.761e-39 + H2 1.381e-39 1.381e-39 -38.860 -38.860 0.000 28.18 +O(0) 1.070e-08 + O2 5.348e-09 5.350e-09 -8.272 -8.272 0.000 29.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 1221 atm) + + CH4(g) -115.86 -119.57 -3.71 CH4 + CO2(g) 2.60 0.20 -2.40 CO2 Pressure 1211.8 atm, phi 0.331 + H2(g) -35.16 -38.86 -3.70 H2 + H2O(g) -0.58 -0.01 0.57 H2O Pressure 9.0 atm, phi 0.029 + O2(g) -4.64 -8.27 -3.63 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + ------------------ End of simulation. ------------------ @@ -5505,11 +6115,13 @@ Reading input data for simulation 3. USE solution 1 USE gas_phase 1 - USE reaction 1 + REACTION + CO2 1 + 0 27*1 REACTION_TEMPERATURE 3 75 USER_GRAPH 2 - -headings 75C + -active false END ----------------------------------------- Beginning of batch-reaction calculations. @@ -5549,7 +6161,7 @@ Total pressure: 0.38 atmospheres (Peng-Robinson calculation) ---------------------------------- Component log P P phi Initial Final Delta -CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00 +CO2(g) -99.99 0.000e+00 0.331 0.000e+00 0.000e+00 0.000e+00 H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 -----------------------------Solution composition------------------------------ @@ -5650,7 +6262,7 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 Specific Conductance (µS/cm, 75°C) = 215 Density (g/cm³) = 0.97762 Volume (L) = 1.03384 - Viscosity (mPa s) = 0.37804 + Viscosity (mPa s) = 0.38078 Activity of water = 0.996 Ionic strength (mol/kgw) = 3.505e-04 Mass of water (kg) = 9.997e-01 @@ -5742,10 +6354,10 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 pH = 3.339 Charge balance pe = 2.019 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 285 + Specific Conductance (µS/cm, 75°C) = 284 Density (g/cm³) = 0.97995 Volume (L) = 1.04028 - Viscosity (mPa s) = 0.37856 + Viscosity (mPa s) = 0.38322 Activity of water = 0.993 Ionic strength (mol/kgw) = 4.703e-04 Mass of water (kg) = 9.996e-01 @@ -5837,10 +6449,10 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 pH = 3.275 Charge balance pe = 1.995 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 327 + Specific Conductance (µS/cm, 75°C) = 326 Density (g/cm³) = 0.98185 Volume (L) = 1.04514 - Viscosity (mPa s) = 0.37903 + Viscosity (mPa s) = 0.38514 Activity of water = 0.990 Ionic strength (mol/kgw) = 5.462e-04 Mass of water (kg) = 9.995e-01 @@ -5932,10 +6544,10 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 pH = 3.236 Charge balance pe = 2.005 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 356 + Specific Conductance (µS/cm, 75°C) = 354 Density (g/cm³) = 0.98339 Volume (L) = 1.04871 - Viscosity (mPa s) = 0.37944 + Viscosity (mPa s) = 0.38665 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.986e-04 Mass of water (kg) = 9.994e-01 @@ -6027,10 +6639,10 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 pH = 3.209 Charge balance pe = 1.984 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 376 + Specific Conductance (µS/cm, 75°C) = 374 Density (g/cm³) = 0.98464 Volume (L) = 1.05128 - Viscosity (mPa s) = 0.37980 + Viscosity (mPa s) = 0.38784 Activity of water = 0.987 Ionic strength (mol/kgw) = 6.364e-04 Mass of water (kg) = 9.993e-01 @@ -6122,10 +6734,10 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 pH = 3.191 Charge balance pe = 1.945 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 391 + Specific Conductance (µS/cm, 75°C) = 389 Density (g/cm³) = 0.98568 Volume (L) = 1.05312 - Viscosity (mPa s) = 0.38013 + Viscosity (mPa s) = 0.38880 Activity of water = 0.986 Ionic strength (mol/kgw) = 6.648e-04 Mass of water (kg) = 9.992e-01 @@ -6217,10 +6829,10 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 pH = 3.177 Charge balance pe = 1.879 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 402 + Specific Conductance (µS/cm, 75°C) = 400 Density (g/cm³) = 0.98654 Volume (L) = 1.05442 - Viscosity (mPa s) = 0.38042 + Viscosity (mPa s) = 0.38959 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.867e-04 Mass of water (kg) = 9.990e-01 @@ -6312,10 +6924,10 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 pH = 3.166 Charge balance pe = 1.968 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 411 + Specific Conductance (µS/cm, 75°C) = 409 Density (g/cm³) = 0.98730 Volume (L) = 1.05534 - Viscosity (mPa s) = 0.38069 + Viscosity (mPa s) = 0.39026 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.045e-04 Mass of water (kg) = 9.988e-01 @@ -6407,10 +7019,10 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 pH = 3.157 Charge balance pe = 2.153 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 419 + Specific Conductance (µS/cm, 75°C) = 417 Density (g/cm³) = 0.98799 Volume (L) = 1.05600 - Viscosity (mPa s) = 0.38095 + Viscosity (mPa s) = 0.39085 Activity of water = 0.984 Ionic strength (mol/kgw) = 7.197e-04 Mass of water (kg) = 9.986e-01 @@ -6502,10 +7114,10 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 pH = 3.149 Charge balance pe = 2.246 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 426 + Specific Conductance (µS/cm, 75°C) = 424 Density (g/cm³) = 0.98864 Volume (L) = 1.05647 - Viscosity (mPa s) = 0.38121 + Viscosity (mPa s) = 0.39141 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.333e-04 Mass of water (kg) = 9.984e-01 @@ -6597,10 +7209,10 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 pH = 3.141 Charge balance pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 433 + Specific Conductance (µS/cm, 75°C) = 431 Density (g/cm³) = 0.98930 Volume (L) = 1.05681 - Viscosity (mPa s) = 0.38149 + Viscosity (mPa s) = 0.39196 Activity of water = 0.983 Ionic strength (mol/kgw) = 7.462e-04 Mass of water (kg) = 9.982e-01 @@ -6692,10 +7304,10 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 pH = 3.134 Charge balance pe = 1.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 440 + Specific Conductance (µS/cm, 75°C) = 437 Density (g/cm³) = 0.98999 Volume (L) = 1.05704 - Viscosity (mPa s) = 0.38179 + Viscosity (mPa s) = 0.39252 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.592e-04 Mass of water (kg) = 9.979e-01 @@ -6787,10 +7399,10 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 pH = 3.126 Charge balance pe = 1.990 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 447 + Specific Conductance (µS/cm, 75°C) = 444 Density (g/cm³) = 0.99075 Volume (L) = 1.05719 - Viscosity (mPa s) = 0.38213 + Viscosity (mPa s) = 0.39313 Activity of water = 0.982 Ionic strength (mol/kgw) = 7.726e-04 Mass of water (kg) = 9.976e-01 @@ -6882,10 +7494,10 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 pH = 3.118 Charge balance pe = 2.109 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 454 + Specific Conductance (µS/cm, 75°C) = 452 Density (g/cm³) = 0.99159 Volume (L) = 1.05726 - Viscosity (mPa s) = 0.38252 + Viscosity (mPa s) = 0.39381 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.871e-04 Mass of water (kg) = 9.973e-01 @@ -6977,10 +7589,10 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 pH = 3.110 Charge balance pe = 2.181 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 462 + Specific Conductance (µS/cm, 75°C) = 460 Density (g/cm³) = 0.99256 Volume (L) = 1.05726 - Viscosity (mPa s) = 0.38298 + Viscosity (mPa s) = 0.39457 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.031e-04 Mass of water (kg) = 9.970e-01 @@ -7072,10 +7684,10 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 pH = 3.100 Charge balance pe = 2.157 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 472 + Specific Conductance (µS/cm, 75°C) = 469 Density (g/cm³) = 0.99369 Volume (L) = 1.05716 - Viscosity (mPa s) = 0.38353 + Viscosity (mPa s) = 0.39545 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.210e-04 Mass of water (kg) = 9.967e-01 @@ -7167,10 +7779,10 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 pH = 3.090 Charge balance pe = 2.124 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 482 + Specific Conductance (µS/cm, 75°C) = 480 Density (g/cm³) = 0.99500 Volume (L) = 1.05696 - Viscosity (mPa s) = 0.38420 + Viscosity (mPa s) = 0.39647 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.413e-04 Mass of water (kg) = 9.964e-01 @@ -7262,10 +7874,10 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 pH = 3.078 Charge balance pe = 2.151 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 495 + Specific Conductance (µS/cm, 75°C) = 492 Density (g/cm³) = 0.99654 Volume (L) = 1.05664 - Viscosity (mPa s) = 0.38499 + Viscosity (mPa s) = 0.39765 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.646e-04 Mass of water (kg) = 9.960e-01 @@ -7357,10 +7969,10 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 pH = 3.065 Charge balance pe = 2.230 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 509 + Specific Conductance (µS/cm, 75°C) = 506 Density (g/cm³) = 0.99835 Volume (L) = 1.05616 - Viscosity (mPa s) = 0.38595 + Viscosity (mPa s) = 0.39904 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.914e-04 Mass of water (kg) = 9.957e-01 @@ -7452,10 +8064,10 @@ H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 pH = 3.050 Charge balance pe = 2.295 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 525 + Specific Conductance (µS/cm, 75°C) = 522 Density (g/cm³) = 1.00048 Volume (L) = 1.05549 - Viscosity (mPa s) = 0.38711 + Viscosity (mPa s) = 0.40068 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.224e-04 Mass of water (kg) = 9.954e-01 @@ -7554,10 +8166,10 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 pH = 3.034 Charge balance pe = 12.341 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 544 + Specific Conductance (µS/cm, 75°C) = 541 Density (g/cm³) = 1.00298 Volume (L) = 1.05459 - Viscosity (mPa s) = 0.38850 + Viscosity (mPa s) = 0.40260 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.585e-04 Mass of water (kg) = 9.951e-01 @@ -7656,10 +8268,10 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 pH = 3.016 Charge balance pe = 12.359 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 567 + Specific Conductance (µS/cm, 75°C) = 563 Density (g/cm³) = 1.00591 Volume (L) = 1.05341 - Viscosity (mPa s) = 0.39018 + Viscosity (mPa s) = 0.40487 Activity of water = 0.977 Ionic strength (mol/kgw) = 1.001e-03 Mass of water (kg) = 9.948e-01 @@ -7758,10 +8370,10 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 pH = 2.995 Charge balance pe = 12.378 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 593 + Specific Conductance (µS/cm, 75°C) = 589 Density (g/cm³) = 1.00936 Volume (L) = 1.05188 - Viscosity (mPa s) = 0.39221 + Viscosity (mPa s) = 0.40755 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.050e-03 Mass of water (kg) = 9.945e-01 @@ -7860,10 +8472,10 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 pH = 2.972 Charge balance pe = 12.400 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 624 + Specific Conductance (µS/cm, 75°C) = 619 Density (g/cm³) = 1.01339 Volume (L) = 1.04992 - Viscosity (mPa s) = 0.39467 + Viscosity (mPa s) = 0.41074 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.108e-03 Mass of water (kg) = 9.943e-01 @@ -7962,10 +8574,10 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 pH = 2.946 Charge balance pe = 12.424 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 660 + Specific Conductance (µS/cm, 75°C) = 655 Density (g/cm³) = 1.01812 Volume (L) = 1.04745 - Viscosity (mPa s) = 0.39767 + Viscosity (mPa s) = 0.41455 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.177e-03 Mass of water (kg) = 9.941e-01 @@ -8064,10 +8676,10 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 pH = 2.917 Charge balance pe = 12.450 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 704 + Specific Conductance (µS/cm, 75°C) = 698 Density (g/cm³) = 1.02365 Volume (L) = 1.04435 - Viscosity (mPa s) = 0.40132 + Viscosity (mPa s) = 0.41911 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.259e-03 Mass of water (kg) = 9.939e-01 @@ -8166,10 +8778,10 @@ H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 pH = 2.885 Charge balance pe = 12.480 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 756 + Specific Conductance (µS/cm, 75°C) = 749 Density (g/cm³) = 1.03011 Volume (L) = 1.04050 - Viscosity (mPa s) = 0.40581 + Viscosity (mPa s) = 0.42463 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.357e-03 Mass of water (kg) = 9.939e-01 @@ -8226,11 +8838,13 @@ Reading input data for simulation 4. USE solution 1 USE gas_phase 1 - USE reaction 1 + REACTION + CO2 1 + 0 28*1 REACTION_TEMPERATURE 4 100 USER_GRAPH 2 - -headings 100C + -active true END ----------------------------------------- Beginning of batch-reaction calculations. @@ -8368,10 +8982,10 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 pH = 3.544 Charge balance pe = 9.305 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 206 + Specific Conductance (µS/cm, 100°C) = 205 Density (g/cm³) = 0.96086 Volume (L) = 1.05014 - Viscosity (mPa s) = 0.28228 + Viscosity (mPa s) = 0.28374 Activity of water = 0.996 Ionic strength (mol/kgw) = 2.920e-04 Mass of water (kg) = 9.993e-01 @@ -8466,7 +9080,7 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 Specific Conductance (µS/cm, 100°C) = 273 Density (g/cm³) = 0.96303 Volume (L) = 1.05598 - Viscosity (mPa s) = 0.28288 + Viscosity (mPa s) = 0.28529 Activity of water = 0.993 Ionic strength (mol/kgw) = 3.941e-04 Mass of water (kg) = 9.991e-01 @@ -8561,7 +9175,7 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 Specific Conductance (µS/cm, 100°C) = 316 Density (g/cm³) = 0.96489 Volume (L) = 1.06054 - Viscosity (mPa s) = 0.28342 + Viscosity (mPa s) = 0.28658 Activity of water = 0.991 Ionic strength (mol/kgw) = 4.610e-04 Mass of water (kg) = 9.989e-01 @@ -8656,7 +9270,7 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 Specific Conductance (µS/cm, 100°C) = 346 Density (g/cm³) = 0.96649 Volume (L) = 1.06404 - Viscosity (mPa s) = 0.28391 + Viscosity (mPa s) = 0.28766 Activity of water = 0.989 Ionic strength (mol/kgw) = 5.093e-04 Mass of water (kg) = 9.987e-01 @@ -8748,10 +9362,10 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 pH = 3.276 Charge balance pe = 2.016 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 369 + Specific Conductance (µS/cm, 100°C) = 368 Density (g/cm³) = 0.96788 Volume (L) = 1.06668 - Viscosity (mPa s) = 0.28436 + Viscosity (mPa s) = 0.28859 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.462e-04 Mass of water (kg) = 9.985e-01 @@ -8843,10 +9457,10 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 pH = 3.253 Charge balance pe = 1.941 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 386 + Specific Conductance (µS/cm, 100°C) = 385 Density (g/cm³) = 0.96910 Volume (L) = 1.06867 - Viscosity (mPa s) = 0.28479 + Viscosity (mPa s) = 0.28940 Activity of water = 0.986 Ionic strength (mol/kgw) = 5.755e-04 Mass of water (kg) = 9.982e-01 @@ -8938,10 +9552,10 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 pH = 3.236 Charge balance pe = 1.889 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 400 + Specific Conductance (µS/cm, 100°C) = 399 Density (g/cm³) = 0.97021 Volume (L) = 1.07015 - Viscosity (mPa s) = 0.28519 + Viscosity (mPa s) = 0.29013 Activity of water = 0.985 Ionic strength (mol/kgw) = 5.997e-04 Mass of water (kg) = 9.979e-01 @@ -9033,10 +9647,10 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 pH = 3.221 Charge balance pe = 1.824 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 413 + Specific Conductance (µS/cm, 100°C) = 411 Density (g/cm³) = 0.97124 Volume (L) = 1.07126 - Viscosity (mPa s) = 0.28558 + Viscosity (mPa s) = 0.29080 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.205e-04 Mass of water (kg) = 9.976e-01 @@ -9128,10 +9742,10 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 pH = 3.208 Charge balance pe = 1.845 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 423 + Specific Conductance (µS/cm, 100°C) = 422 Density (g/cm³) = 0.97222 Volume (L) = 1.07208 - Viscosity (mPa s) = 0.28597 + Viscosity (mPa s) = 0.29143 Activity of water = 0.984 Ionic strength (mol/kgw) = 6.392e-04 Mass of water (kg) = 9.973e-01 @@ -9223,10 +9837,10 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 pH = 3.197 Charge balance pe = 1.796 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 434 + Specific Conductance (µS/cm, 100°C) = 432 Density (g/cm³) = 0.97320 Volume (L) = 1.07268 - Viscosity (mPa s) = 0.28637 + Viscosity (mPa s) = 0.29207 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.566e-04 Mass of water (kg) = 9.969e-01 @@ -9318,10 +9932,10 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 pH = 3.186 Charge balance pe = 1.849 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 443 + Specific Conductance (µS/cm, 100°C) = 442 Density (g/cm³) = 0.97420 Volume (L) = 1.07311 - Viscosity (mPa s) = 0.28679 + Viscosity (mPa s) = 0.29271 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.734e-04 Mass of water (kg) = 9.965e-01 @@ -9413,10 +10027,10 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 pH = 3.175 Charge balance pe = 1.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 453 + Specific Conductance (µS/cm, 100°C) = 451 Density (g/cm³) = 0.97525 Volume (L) = 1.07339 - Viscosity (mPa s) = 0.28725 + Viscosity (mPa s) = 0.29339 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.903e-04 Mass of water (kg) = 9.960e-01 @@ -9508,10 +10122,10 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 pH = 3.165 Charge balance pe = 1.850 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 463 + Specific Conductance (µS/cm, 100°C) = 461 Density (g/cm³) = 0.97639 Volume (L) = 1.07355 - Viscosity (mPa s) = 0.28776 + Viscosity (mPa s) = 0.29411 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.077e-04 Mass of water (kg) = 9.956e-01 @@ -9603,10 +10217,10 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 pH = 3.154 Charge balance pe = 1.840 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 474 + Specific Conductance (µS/cm, 100°C) = 472 Density (g/cm³) = 0.97763 Volume (L) = 1.07359 - Viscosity (mPa s) = 0.28833 + Viscosity (mPa s) = 0.29491 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.261e-04 Mass of water (kg) = 9.951e-01 @@ -9698,10 +10312,10 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 pH = 3.142 Charge balance pe = 1.755 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 485 + Specific Conductance (µS/cm, 100°C) = 483 Density (g/cm³) = 0.97902 Volume (L) = 1.07352 - Viscosity (mPa s) = 0.28899 + Viscosity (mPa s) = 0.29581 Activity of water = 0.980 Ionic strength (mol/kgw) = 7.459e-04 Mass of water (kg) = 9.946e-01 @@ -9793,10 +10407,10 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 pH = 3.130 Charge balance pe = 1.795 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 497 + Specific Conductance (µS/cm, 100°C) = 495 Density (g/cm³) = 0.98059 Volume (L) = 1.07333 - Viscosity (mPa s) = 0.28974 + Viscosity (mPa s) = 0.29682 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.676e-04 Mass of water (kg) = 9.941e-01 @@ -9888,10 +10502,10 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 pH = 3.117 Charge balance pe = 1.787 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 511 + Specific Conductance (µS/cm, 100°C) = 509 Density (g/cm³) = 0.98238 Volume (L) = 1.07300 - Viscosity (mPa s) = 0.29062 + Viscosity (mPa s) = 0.29797 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.916e-04 Mass of water (kg) = 9.936e-01 @@ -9983,10 +10597,10 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 pH = 3.102 Charge balance pe = 1.799 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 526 + Specific Conductance (µS/cm, 100°C) = 524 Density (g/cm³) = 0.98441 Volume (L) = 1.07253 - Viscosity (mPa s) = 0.29164 + Viscosity (mPa s) = 0.29929 Activity of water = 0.978 Ionic strength (mol/kgw) = 8.184e-04 Mass of water (kg) = 9.931e-01 @@ -10078,10 +10692,10 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 pH = 3.087 Charge balance pe = 1.822 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 544 + Specific Conductance (µS/cm, 100°C) = 541 Density (g/cm³) = 0.98675 Volume (L) = 1.07187 - Viscosity (mPa s) = 0.29284 + Viscosity (mPa s) = 0.30082 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.487e-04 Mass of water (kg) = 9.926e-01 @@ -10173,10 +10787,10 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 pH = 3.070 Charge balance pe = 1.820 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 563 + Specific Conductance (µS/cm, 100°C) = 560 Density (g/cm³) = 0.98942 Volume (L) = 1.07102 - Viscosity (mPa s) = 0.29424 + Viscosity (mPa s) = 0.30258 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.829e-04 Mass of water (kg) = 9.922e-01 @@ -10232,6 +10846,13 @@ WARNING: Numerical method failed with this set of convergence parameters. WARNING: Trying smaller step size, pe step size 10, 5 ... +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + Using solution 1. Using gas phase 1. Using temperature 4. @@ -10275,10 +10896,10 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 pH = 3.051 Charge balance pe = 1.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 586 + Specific Conductance (µS/cm, 100°C) = 582 Density (g/cm³) = 0.99250 Volume (L) = 1.06991 - Viscosity (mPa s) = 0.29588 + Viscosity (mPa s) = 0.30463 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.220e-04 Mass of water (kg) = 9.917e-01 @@ -10377,10 +10998,10 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 pH = 3.031 Charge balance pe = 1.764 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 611 + Specific Conductance (µS/cm, 100°C) = 607 Density (g/cm³) = 0.99605 Volume (L) = 1.06852 - Viscosity (mPa s) = 0.29782 + Viscosity (mPa s) = 0.30701 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.668e-04 Mass of water (kg) = 9.913e-01 @@ -10479,10 +11100,10 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 pH = 3.009 Charge balance pe = 11.341 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 640 + Specific Conductance (µS/cm, 100°C) = 636 Density (g/cm³) = 1.00012 Volume (L) = 1.06679 - Viscosity (mPa s) = 0.30011 + Viscosity (mPa s) = 0.30980 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.018e-03 Mass of water (kg) = 9.910e-01 @@ -10581,10 +11202,10 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 pH = 2.984 Charge balance pe = 11.364 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 674 + Specific Conductance (µS/cm, 100°C) = 669 Density (g/cm³) = 1.00480 Volume (L) = 1.06465 - Viscosity (mPa s) = 0.30281 + Viscosity (mPa s) = 0.31306 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.078e-03 Mass of water (kg) = 9.907e-01 @@ -10683,10 +11304,10 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 pH = 2.958 Charge balance pe = 11.389 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 713 + Specific Conductance (µS/cm, 100°C) = 708 Density (g/cm³) = 1.01017 Volume (L) = 1.06205 - Viscosity (mPa s) = 0.30601 + Viscosity (mPa s) = 0.31689 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.147e-03 Mass of water (kg) = 9.905e-01 @@ -10785,10 +11406,10 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 pH = 2.929 Charge balance pe = 11.416 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 758 + Specific Conductance (µS/cm, 100°C) = 752 Density (g/cm³) = 1.01630 Volume (L) = 1.05892 - Viscosity (mPa s) = 0.30979 + Viscosity (mPa s) = 0.32138 Activity of water = 0.970 Ionic strength (mol/kgw) = 1.228e-03 Mass of water (kg) = 9.904e-01 @@ -10887,10 +11508,10 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 pH = 2.897 Charge balance pe = 11.445 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 100°C) = 810 + Specific Conductance (µS/cm, 100°C) = 803 Density (g/cm³) = 1.02323 Volume (L) = 1.05524 - Viscosity (mPa s) = 0.31423 + Viscosity (mPa s) = 0.32664 Activity of water = 0.969 Ionic strength (mol/kgw) = 1.323e-03 Mass of water (kg) = 9.904e-01 @@ -10937,11 +11558,2750 @@ O(0) 3.160e-09 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. +Reaction step 29. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1460.80 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.79e-02 liters/mole + P * Vm / RT: 1.80635 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.16 1.432e+03 0.606 2.497e+01 2.589e+01 9.161e-01 +H2O(g) 1.46 2.896e+01 0.077 5.304e-01 5.236e-01 -6.811e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.133e+00 2.113e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.862 Charge balance + pe = 11.476 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 864 + Density (g/cm³) = 1.03092 + Volume (L) = 1.05107 + Viscosity (mPa s) = 0.33268 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.435e-03 + Mass of water (kg) = 9.905e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 2.133e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 1460.80 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 57 (158 overall) + Total H = 1.099653e+02 + Total O = 5.920895e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.435e-03 1.374e-03 -2.843 -2.862 -0.019 0.00 + OH- 1.595e-09 1.523e-09 -8.797 -8.817 -0.020 -9.96 + H2O 5.551e+01 9.679e-01 1.744 -0.014 0.000 17.73 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -99.776 -99.776 0.000 39.77 +C(4) 2.133e+00 + CO2 1.635e+00 1.636e+00 0.214 0.214 0.000 36.00 + (CO2)2 2.483e-01 2.483e-01 -0.605 -0.605 0.000 71.99 + HCO3- 1.435e-03 1.372e-03 -2.843 -2.863 -0.019 29.47 + CO3-2 2.835e-10 2.370e-10 -9.547 -9.625 -0.078 3.83 +H(0) 4.307e-33 + H2 2.154e-33 2.154e-33 -32.667 -32.667 0.000 28.11 +O(0) 3.160e-09 + O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 30.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 1461 atm) + + CH4(g) -95.95 -99.78 -3.83 CH4 + CO2(g) 2.94 0.21 -2.72 CO2 Pressure 1431.8 atm, phi 0.606 + H2(g) -28.98 -32.67 -3.68 H2 + H2O(g) 0.35 -0.01 -0.36 H2O Pressure 29.0 atm, phi 0.077 + O2(g) -5.05 -8.80 -3.75 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + REACTION + CO2 1 + 0 26*1 + REACTION_TEMPERATURE 5 + 150 + USER_GRAPH 1 + -active false + USER_GRAPH 2 + -active true + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 0.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 4.70 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.17e+00 liters/mole + P * Vm / RT: 0.97037 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+00 0.606 0.000e+00 0.000e+00 0.000e+00 +H2O(g) 0.67 4.702e+00 0.971 0.000e+00 1.395e-01 1.395e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 5.813 Charge balance + pe = 4.695 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 1 + Density (g/cm³) = 0.91701 + Volume (L) = 1.08776 + Viscosity (mPa s) = 0.18261 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.541e-06 + Mass of water (kg) = 9.975e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Temperature (°C) = 150.00 + Pressure (atm) = 4.70 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 31 + Total H = 1.107333e+02 + Total O = 5.536667e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.542e-06 1.539e-06 -5.812 -5.813 -0.001 -12.11 + H+ 1.540e-06 1.537e-06 -5.812 -5.813 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 19.65 +H(0) 5.655e-25 + H2 2.828e-25 2.828e-25 -24.549 -24.549 0.000 28.56 +O(0) 2.751e-15 + O2 1.376e-15 1.376e-15 -14.862 -14.862 0.000 35.91 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 5 atm) + + H2(g) -21.57 -24.55 -2.98 H2 + H2O(g) 0.66 -0.00 -0.66 H2O Pressure 4.7 atm, phi 0.971 + O2(g) -11.82 -14.86 -3.04 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 30.98 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.05e+00 liters/mole + P * Vm / RT: 0.93531 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.41 2.567e+01 0.952 0.000e+00 7.904e-01 7.904e-01 +H2O(g) 0.73 5.310e+00 0.870 1.395e-01 1.635e-01 2.395e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.102e-01 2.096e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.727 Charge balance + pe = 1.888 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 157 + Density (g/cm³) = 0.91912 + Volume (L) = 1.09483 + Viscosity (mPa s) = 0.18399 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.914e-04 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 2.102e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 30.98 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.106854e+02 + Total O = 5.576192e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.914e-04 1.874e-04 -3.718 -3.727 -0.009 0.00 + OH- 1.316e-08 1.288e-08 -7.881 -7.890 -0.009 -12.11 + H2O 5.551e+01 9.965e-01 1.744 -0.002 0.000 19.61 +C(-4) 1.161e-35 + CH4 1.161e-35 1.161e-35 -34.935 -34.935 0.000 46.77 +C(4) 2.102e-01 + CO2 1.989e-01 1.990e-01 -0.701 -0.701 0.000 44.58 + (CO2)2 5.541e-03 5.541e-03 -2.256 -2.256 0.000 89.15 + HCO3- 1.914e-04 1.873e-04 -3.718 -3.727 -0.009 17.09 + CO3-2 4.629e-11 4.250e-11 -10.335 -10.372 -0.037 -24.46 +H(0) 3.385e-15 + H2 1.693e-15 1.693e-15 -14.771 -14.771 0.000 28.55 +O(0) 7.320e-35 + O2 3.660e-35 3.660e-35 -34.436 -34.436 0.000 35.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 31 atm) + + CH4(g) -32.02 -34.94 -2.91 CH4 + CO2(g) 1.39 -0.70 -2.09 CO2 Pressure 25.7 atm, phi 0.952 + H2(g) -11.78 -14.77 -2.99 H2 + H2O(g) 0.66 -0.00 -0.67 H2O Pressure 5.3 atm, phi 0.870 + O2(g) -31.38 -34.44 -3.05 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 55.85 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.57e-01 liters/mole + P * Vm / RT: 0.89570 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.70 4.992e+01 0.913 7.904e-01 1.605e+00 8.147e-01 +H2O(g) 0.77 5.925e+00 0.788 1.635e-01 1.905e-01 2.700e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.962e-01 3.949e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.592 Charge balance + pe = 1.691 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 211 + Density (g/cm³) = 0.92109 + Volume (L) = 1.10082 + Viscosity (mPa s) = 0.18503 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 2.622e-04 + Mass of water (kg) = 9.966e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 3.962e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 55.85 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.106314e+02 + Total O = 5.610546e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.622e-04 2.559e-04 -3.581 -3.592 -0.011 0.00 + OH- 9.869e-09 9.625e-09 -8.006 -8.017 -0.011 -12.16 + H2O 5.551e+01 9.936e-01 1.744 -0.003 0.000 19.58 +C(-4) 9.231e-33 + CH4 9.231e-33 9.231e-33 -32.035 -32.035 0.000 46.64 +C(4) 3.962e-01 + CO2 3.597e-01 3.598e-01 -0.444 -0.444 0.000 44.40 + (CO2)2 1.812e-02 1.812e-02 -1.742 -1.742 0.000 88.80 + HCO3- 2.621e-04 2.557e-04 -3.581 -3.592 -0.011 17.38 + CO3-2 4.832e-11 4.375e-11 -10.316 -10.359 -0.043 -23.81 +H(0) 1.528e-14 + H2 7.639e-15 7.640e-15 -14.117 -14.117 0.000 28.53 +O(0) 3.438e-36 + O2 1.719e-36 1.719e-36 -35.765 -35.765 0.000 35.67 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 56 atm) + + CH4(g) -29.11 -32.03 -2.93 CH4 + CO2(g) 1.66 -0.44 -2.10 CO2 Pressure 49.9 atm, phi 0.913 + H2(g) -11.12 -14.12 -3.00 H2 + H2O(g) 0.67 -0.00 -0.67 H2O Pressure 5.9 atm, phi 0.788 + O2(g) -32.70 -35.76 -3.06 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 79.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.75e-01 liters/mole + P * Vm / RT: 0.86026 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.86 7.297e+01 0.880 1.605e+00 2.443e+00 8.376e-01 +H2O(g) 0.82 6.593e+00 0.716 1.905e-01 2.207e-01 3.020e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.595e-01 5.572e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.518 Charge balance + pe = 1.836 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 248 + Density (g/cm³) = 0.92293 + Volume (L) = 1.10577 + Viscosity (mPa s) = 0.18596 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 3.114e-04 + Mass of water (kg) = 9.960e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 5.595e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 79.56 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.105710e+02 + Total O = 5.640001e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.114e-04 3.033e-04 -3.507 -3.518 -0.011 0.00 + OH- 8.504e-09 8.275e-09 -8.070 -8.082 -0.012 -12.20 + H2O 5.551e+01 9.911e-01 1.744 -0.004 0.000 19.56 +C(-4) 3.349e-33 + CH4 3.349e-33 3.349e-33 -32.475 -32.475 0.000 46.52 +C(4) 5.595e-01 + CO2 4.915e-01 4.915e-01 -0.308 -0.308 0.000 44.24 + (CO2)2 3.382e-02 3.382e-02 -1.471 -1.471 0.000 88.47 + HCO3- 3.114e-04 3.032e-04 -3.507 -3.518 -0.012 17.65 + CO3-2 5.008e-11 4.496e-11 -10.300 -10.347 -0.047 -23.21 +H(0) 1.082e-14 + H2 5.409e-15 5.410e-15 -14.267 -14.267 0.000 28.52 +O(0) 6.578e-36 + O2 3.289e-36 3.289e-36 -35.483 -35.483 0.000 35.57 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 80 atm) + + CH4(g) -29.53 -32.48 -2.94 CH4 + CO2(g) 1.81 -0.31 -2.12 CO2 Pressure 73.0 atm, phi 0.880 + H2(g) -11.26 -14.27 -3.01 H2 + H2O(g) 0.67 -0.00 -0.68 H2O Pressure 6.6 atm, phi 0.716 + O2(g) -32.41 -35.48 -3.07 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 102.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.81e-01 liters/mole + P * Vm / RT: 0.82934 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.505e+01 0.850 2.443e+00 3.301e+00 8.578e-01 +H2O(g) 0.86 7.320e+00 0.652 2.207e-01 2.542e-01 3.349e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.026e-01 6.994e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.469 Charge balance + pe = 6.992 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 275 + Density (g/cm³) = 0.92467 + Volume (L) = 1.10980 + Viscosity (mPa s) = 0.18681 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 3.496e-04 + Mass of water (kg) = 9.954e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 7.026e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 102.37 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.105041e+02 + Total O = 5.665087e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.496e-04 3.400e-04 -3.456 -3.469 -0.012 0.00 + OH- 7.742e-09 7.522e-09 -8.111 -8.124 -0.012 -12.24 + H2O 5.551e+01 9.889e-01 1.744 -0.005 0.000 19.53 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -73.252 -73.252 0.000 46.41 +C(4) 7.026e-01 + CO2 6.011e-01 6.012e-01 -0.221 -0.221 0.000 44.08 + (CO2)2 5.059e-02 5.059e-02 -1.296 -1.296 0.000 88.16 + HCO3- 3.496e-04 3.398e-04 -3.456 -3.469 -0.012 17.90 + CO3-2 5.169e-11 4.614e-11 -10.287 -10.336 -0.049 -22.66 +H(0) 6.493e-25 + H2 3.247e-25 3.247e-25 -24.489 -24.489 0.000 28.51 +O(0) 1.756e-15 + O2 8.778e-16 8.778e-16 -15.057 -15.057 0.000 35.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 102 atm) + + CH4(g) -70.30 -73.25 -2.95 CH4 + CO2(g) 1.91 -0.22 -2.13 CO2 Pressure 95.0 atm, phi 0.850 + H2(g) -21.47 -24.49 -3.02 H2 + H2O(g) 0.68 -0.00 -0.68 H2O Pressure 7.3 atm, phi 0.652 + O2(g) -11.97 -15.06 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 124.54 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.24e-01 liters/mole + P * Vm / RT: 0.80302 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.07 1.164e+02 0.823 3.301e+00 4.175e+00 8.749e-01 +H2O(g) 0.91 8.113e+00 0.594 2.542e-01 2.910e-01 3.678e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.289e-01 8.246e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.432 Charge balance + pe = 7.038 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 296 + Density (g/cm³) = 0.92633 + Volume (L) = 1.11305 + Viscosity (mPa s) = 0.18760 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 3.809e-04 + Mass of water (kg) = 9.948e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 8.289e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 124.54 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.104305e+02 + Total O = 5.686437e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.809e-04 3.700e-04 -3.419 -3.432 -0.013 0.00 + OH- 7.255e-09 7.041e-09 -8.139 -8.152 -0.013 -12.28 + H2O 5.551e+01 9.870e-01 1.744 -0.006 0.000 19.50 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -73.270 -73.270 0.000 46.30 +C(4) 8.289e-01 + CO2 6.938e-01 6.938e-01 -0.159 -0.159 0.000 43.93 + (CO2)2 6.738e-02 6.739e-02 -1.171 -1.171 0.000 87.87 + HCO3- 3.808e-04 3.698e-04 -3.419 -3.432 -0.013 18.14 + CO3-2 5.323e-11 4.730e-11 -10.274 -10.325 -0.051 -22.13 +H(0) 6.122e-25 + H2 3.061e-25 3.061e-25 -24.514 -24.514 0.000 28.50 +O(0) 1.902e-15 + O2 9.509e-16 9.510e-16 -15.022 -15.022 0.000 35.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 125 atm) + + CH4(g) -70.30 -73.27 -2.97 CH4 + CO2(g) 1.98 -0.16 -2.14 CO2 Pressure 116.4 atm, phi 0.823 + H2(g) -21.49 -24.51 -3.02 H2 + H2O(g) 0.68 -0.01 -0.69 H2O Pressure 8.1 atm, phi 0.594 + O2(g) -11.93 -15.02 -3.09 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 146.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.85e-01 liters/mole + P * Vm / RT: 0.78132 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.14 1.374e+02 0.799 4.175e+00 5.064e+00 8.887e-01 +H2O(g) 0.95 8.979e+00 0.543 2.910e-01 3.310e-01 4.000e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.415e-01 9.358e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.403 Charge balance + pe = 7.221 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 314 + Density (g/cm³) = 0.92793 + Volume (L) = 1.11563 + Viscosity (mPa s) = 0.18836 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 4.076e-04 + Mass of water (kg) = 9.940e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 9.415e-01 + Temperature (°C) = 150.00 + Pressure (atm) = 146.37 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.103505e+02 + Total O = 5.704694e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.076e-04 3.957e-04 -3.390 -3.403 -0.013 0.00 + OH- 6.917e-09 6.707e-09 -8.160 -8.173 -0.013 -12.33 + H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 19.48 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.466 -74.466 0.000 46.20 +C(4) 9.415e-01 + CO2 7.735e-01 7.736e-01 -0.112 -0.111 0.000 43.79 + (CO2)2 8.376e-02 8.377e-02 -1.077 -1.077 0.000 87.58 + HCO3- 4.076e-04 3.954e-04 -3.390 -3.403 -0.013 18.38 + CO3-2 5.474e-11 4.846e-11 -10.262 -10.315 -0.053 -21.62 +H(0) 2.957e-25 + H2 1.478e-25 1.478e-25 -24.830 -24.830 0.000 28.49 +O(0) 7.861e-15 + O2 3.931e-15 3.931e-15 -14.406 -14.405 0.000 35.28 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 146 atm) + + CH4(g) -71.49 -74.47 -2.98 CH4 + CO2(g) 2.04 -0.11 -2.15 CO2 Pressure 137.4 atm, phi 0.799 + H2(g) -21.80 -24.83 -3.03 H2 + H2O(g) 0.69 -0.01 -0.69 H2O Pressure 9.0 atm, phi 0.543 + O2(g) -11.30 -14.41 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 168.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.58e-01 liters/mole + P * Vm / RT: 0.76424 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.20 1.583e+02 0.777 5.064e+00 5.964e+00 8.996e-01 +H2O(g) 1.00 9.926e+00 0.496 3.310e-01 3.740e-01 4.308e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.043e+00 1.036e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.378 Charge balance + pe = 7.289 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 329 + Density (g/cm³) = 0.92950 + Volume (L) = 1.11766 + Viscosity (mPa s) = 0.18910 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 4.313e-04 + Mass of water (kg) = 9.933e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.043e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 168.19 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.102643e+02 + Total O = 5.720459e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.313e-04 4.184e-04 -3.365 -3.378 -0.013 0.00 + OH- 6.670e-09 6.462e-09 -8.176 -8.190 -0.014 -12.37 + H2O 5.551e+01 9.840e-01 1.744 -0.007 0.000 19.45 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.791 -74.791 0.000 46.09 +C(4) 1.043e+00 + CO2 8.436e-01 8.436e-01 -0.074 -0.074 0.000 43.65 + (CO2)2 9.962e-02 9.963e-02 -1.002 -1.002 0.000 87.31 + HCO3- 4.313e-04 4.180e-04 -3.365 -3.379 -0.014 18.60 + CO3-2 5.623e-11 4.962e-11 -10.250 -10.304 -0.054 -21.12 +H(0) 2.370e-25 + H2 1.185e-25 1.185e-25 -24.926 -24.926 0.000 28.48 +O(0) 1.180e-14 + O2 5.899e-15 5.900e-15 -14.229 -14.229 0.000 35.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 168 atm) + + CH4(g) -71.80 -74.79 -2.99 CH4 + CO2(g) 2.09 -0.07 -2.16 CO2 Pressure 158.3 atm, phi 0.777 + H2(g) -21.89 -24.93 -3.04 H2 + H2O(g) 0.69 -0.01 -0.70 H2O Pressure 9.9 atm, phi 0.496 + O2(g) -11.12 -14.23 -3.11 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 190.35 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.37e-01 liters/mole + P * Vm / RT: 0.75179 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.25 1.794e+02 0.757 5.964e+00 6.872e+00 9.080e-01 +H2O(g) 1.04 1.096e+01 0.454 3.740e-01 4.200e-01 4.597e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.137e+00 1.128e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.357 Charge balance + pe = 7.298 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 343 + Density (g/cm³) = 0.93106 + Volume (L) = 1.11925 + Viscosity (mPa s) = 0.18984 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 4.530e-04 + Mass of water (kg) = 9.924e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.137e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 190.35 + Electrical balance (eq) = -1.206e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.101724e+02 + Total O = 5.734268e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.530e-04 4.391e-04 -3.344 -3.357 -0.014 0.00 + OH- 6.481e-09 6.275e-09 -8.188 -8.202 -0.014 -12.41 + H2O 5.551e+01 9.826e-01 1.744 -0.008 0.000 19.43 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.675 -74.675 0.000 45.99 +C(4) 1.137e+00 + CO2 9.064e-01 9.064e-01 -0.043 -0.043 0.000 43.51 + (CO2)2 1.150e-01 1.150e-01 -0.939 -0.939 0.000 87.03 + HCO3- 4.530e-04 4.387e-04 -3.344 -3.358 -0.014 18.83 + CO3-2 5.774e-11 5.082e-11 -10.239 -10.294 -0.055 -20.63 +H(0) 2.459e-25 + H2 1.230e-25 1.230e-25 -24.910 -24.910 0.000 28.47 +O(0) 1.057e-14 + O2 5.283e-15 5.284e-15 -14.277 -14.277 0.000 35.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 190 atm) + + CH4(g) -71.67 -74.67 -3.00 CH4 + CO2(g) 2.13 -0.04 -2.18 CO2 Pressure 179.4 atm, phi 0.757 + H2(g) -21.86 -24.91 -3.05 H2 + H2O(g) 0.70 -0.01 -0.70 H2O Pressure 11.0 atm, phi 0.454 + O2(g) -11.15 -14.28 -3.12 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 213.25 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.21e-01 liters/mole + P * Vm / RT: 0.74399 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.30 2.011e+02 0.738 6.872e+00 7.786e+00 9.141e-01 +H2O(g) 1.08 1.211e+01 0.416 4.200e-01 4.686e-01 4.860e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.225e+00 1.214e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.339 Charge balance + pe = 7.321 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 356 + Density (g/cm³) = 0.93265 + Volume (L) = 1.12046 + Viscosity (mPa s) = 0.19058 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 4.734e-04 + Mass of water (kg) = 9.915e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.225e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 213.25 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.100752e+02 + Total O = 5.746592e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.734e-04 4.586e-04 -3.325 -3.339 -0.014 0.00 + OH- 6.334e-09 6.128e-09 -8.198 -8.213 -0.014 -12.45 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 19.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.686 -74.686 0.000 45.89 +C(4) 1.225e+00 + CO2 9.639e-01 9.640e-01 -0.016 -0.016 0.000 43.37 + (CO2)2 1.301e-01 1.301e-01 -0.886 -0.886 0.000 86.75 + HCO3- 4.734e-04 4.582e-04 -3.325 -3.339 -0.014 19.06 + CO3-2 5.931e-11 5.207e-11 -10.227 -10.283 -0.056 -20.12 +H(0) 2.376e-25 + H2 1.188e-25 1.188e-25 -24.925 -24.925 0.000 28.46 +O(0) 1.091e-14 + O2 5.454e-15 5.454e-15 -14.263 -14.263 0.000 35.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 213 atm) + + CH4(g) -71.67 -74.69 -3.02 CH4 + CO2(g) 2.17 -0.02 -2.19 CO2 Pressure 201.1 atm, phi 0.738 + H2(g) -21.87 -24.93 -3.05 H2 + H2O(g) 0.70 -0.01 -0.71 H2O Pressure 12.1 atm, phi 0.416 + O2(g) -11.13 -14.26 -3.13 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 237.29 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.08e-01 liters/mole + P * Vm / RT: 0.74089 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.35 2.239e+02 0.721 7.786e+00 8.704e+00 9.183e-01 +H2O(g) 1.13 1.337e+01 0.381 4.686e-01 5.195e-01 5.091e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.308e+00 1.296e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.321 Charge balance + pe = 7.422 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 368 + Density (g/cm³) = 0.93428 + Volume (L) = 1.12137 + Viscosity (mPa s) = 0.19135 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 4.931e-04 + Mass of water (kg) = 9.906e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.308e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 237.29 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 + Total H = 1.099734e+02 + Total O = 5.757837e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.931e-04 4.775e-04 -3.307 -3.321 -0.014 0.00 + OH- 6.217e-09 6.011e-09 -8.206 -8.221 -0.015 -12.50 + H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 19.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.344 -75.344 0.000 45.78 +C(4) 1.308e+00 + CO2 1.018e+00 1.018e+00 0.008 0.008 0.000 43.23 + (CO2)2 1.450e-01 1.450e-01 -0.839 -0.839 0.000 86.46 + HCO3- 4.931e-04 4.771e-04 -3.307 -3.321 -0.014 19.30 + CO3-2 6.096e-11 5.340e-11 -10.215 -10.272 -0.057 -19.61 +H(0) 1.584e-25 + H2 7.922e-26 7.923e-26 -25.101 -25.101 0.000 28.45 +O(0) 2.359e-14 + O2 1.180e-14 1.180e-14 -13.928 -13.928 0.000 34.90 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 237 atm) + + CH4(g) -72.31 -75.34 -3.03 CH4 + CO2(g) 2.21 0.01 -2.20 CO2 Pressure 223.9 atm, phi 0.721 + H2(g) -22.04 -25.10 -3.06 H2 + H2O(g) 0.71 -0.01 -0.72 H2O Pressure 13.4 atm, phi 0.381 + O2(g) -10.79 -13.93 -3.14 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 262.95 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.81e-02 liters/mole + P * Vm / RT: 0.74259 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.39 2.482e+02 0.704 8.704e+00 9.625e+00 9.210e-01 +H2O(g) 1.17 1.476e+01 0.350 5.195e-01 5.723e-01 5.282e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.389e+00 1.375e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.304 Charge balance + pe = 7.469 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 380 + Density (g/cm³) = 0.93600 + Volume (L) = 1.12201 + Viscosity (mPa s) = 0.19216 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 5.127e-04 + Mass of water (kg) = 9.897e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.389e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 262.95 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 + Total H = 1.098677e+02 + Total O = 5.768358e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.127e-04 4.962e-04 -3.290 -3.304 -0.014 0.00 + OH- 6.123e-09 5.917e-09 -8.213 -8.228 -0.015 -12.55 + H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 19.35 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.579 -75.579 0.000 45.67 +C(4) 1.389e+00 + CO2 1.069e+00 1.069e+00 0.029 0.029 0.000 43.08 + (CO2)2 1.599e-01 1.599e-01 -0.796 -0.796 0.000 86.15 + HCO3- 5.127e-04 4.957e-04 -3.290 -3.305 -0.015 19.54 + CO3-2 6.273e-11 5.484e-11 -10.202 -10.261 -0.058 -19.07 +H(0) 1.348e-25 + H2 6.741e-26 6.741e-26 -25.171 -25.171 0.000 28.44 +O(0) 3.128e-14 + O2 1.564e-14 1.564e-14 -13.806 -13.806 0.000 34.80 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 263 atm) + + CH4(g) -72.53 -75.58 -3.04 CH4 + CO2(g) 2.24 0.03 -2.21 CO2 Pressure 248.2 atm, phi 0.704 + H2(g) -22.10 -25.17 -3.07 H2 + H2O(g) 0.71 -0.01 -0.72 H2O Pressure 14.8 atm, phi 0.350 + O2(g) -10.65 -13.81 -3.15 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 290.70 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.95e-02 liters/mole + P * Vm / RT: 0.74922 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.744e+02 0.689 9.625e+00 1.055e+01 9.223e-01 +H2O(g) 1.21 1.630e+01 0.321 5.723e-01 6.266e-01 5.427e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.469e+00 1.453e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.288 Charge balance + pe = 7.460 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 392 + Density (g/cm³) = 0.93782 + Volume (L) = 1.12243 + Viscosity (mPa s) = 0.19301 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 5.324e-04 + Mass of water (kg) = 9.887e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.469e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 290.70 + Electrical balance (eq) = -1.204e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 + Total H = 1.097592e+02 + Total O = 5.778462e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.324e-04 5.150e-04 -3.274 -3.288 -0.014 0.00 + OH- 6.048e-09 5.842e-09 -8.218 -8.233 -0.015 -12.60 + H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 19.32 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.370 -75.370 0.000 45.55 +C(4) 1.469e+00 + CO2 1.118e+00 1.118e+00 0.049 0.049 0.000 42.92 + (CO2)2 1.751e-01 1.751e-01 -0.757 -0.757 0.000 85.83 + HCO3- 5.324e-04 5.146e-04 -3.274 -3.289 -0.015 19.80 + CO3-2 6.467e-11 5.641e-11 -10.189 -10.249 -0.059 -18.50 +H(0) 1.481e-25 + H2 7.404e-26 7.405e-26 -25.131 -25.130 0.000 28.43 +O(0) 2.481e-14 + O2 1.241e-14 1.241e-14 -13.906 -13.906 0.000 34.70 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 291 atm) + + CH4(g) -72.31 -75.37 -3.06 CH4 + CO2(g) 2.28 0.05 -2.23 CO2 Pressure 274.4 atm, phi 0.689 + H2(g) -22.05 -25.13 -3.08 H2 + H2O(g) 0.72 -0.01 -0.73 H2O Pressure 16.3 atm, phi 0.321 + O2(g) -10.74 -13.91 -3.17 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 321.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.23e-02 liters/mole + P * Vm / RT: 0.76099 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.48 3.031e+02 0.675 1.055e+01 1.147e+01 9.226e-01 +H2O(g) 1.26 1.802e+01 0.295 6.266e-01 6.818e-01 5.518e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.549e+00 1.530e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.272 Charge balance + pe = 7.400 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 405 + Density (g/cm³) = 0.93978 + Volume (L) = 1.12265 + Viscosity (mPa s) = 0.19394 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 5.529e-04 + Mass of water (kg) = 9.877e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.549e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 321.10 + Electrical balance (eq) = -1.204e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 50 + Total H = 1.096489e+02 + Total O = 5.788425e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.529e-04 5.345e-04 -3.257 -3.272 -0.015 0.00 + OH- 5.991e-09 5.783e-09 -8.223 -8.238 -0.015 -12.66 + H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 19.28 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.754 -74.754 0.000 45.43 +C(4) 1.549e+00 + CO2 1.167e+00 1.167e+00 0.067 0.067 0.000 42.75 + (CO2)2 1.907e-01 1.907e-01 -0.720 -0.720 0.000 85.49 + HCO3- 5.528e-04 5.340e-04 -3.257 -3.272 -0.015 20.08 + CO3-2 6.681e-11 5.815e-11 -10.175 -10.235 -0.060 -17.89 +H(0) 2.054e-25 + H2 1.027e-25 1.027e-25 -24.988 -24.988 0.000 28.42 +O(0) 1.229e-14 + O2 6.145e-15 6.145e-15 -14.211 -14.211 0.000 34.58 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 321 atm) + + CH4(g) -71.68 -74.75 -3.08 CH4 + CO2(g) 2.31 0.07 -2.24 CO2 Pressure 303.1 atm, phi 0.675 + H2(g) -21.90 -24.99 -3.09 H2 + H2O(g) 0.73 -0.01 -0.74 H2O Pressure 18.0 atm, phi 0.295 + O2(g) -11.03 -14.21 -3.18 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 354.75 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.62e-02 liters/mole + P * Vm / RT: 0.77814 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.52 3.348e+02 0.662 1.147e+01 1.239e+01 9.219e-01 +H2O(g) 1.30 1.992e+01 0.272 6.818e-01 7.373e-01 5.548e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.630e+00 1.608e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.256 Charge balance + pe = 7.402 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 417 + Density (g/cm³) = 0.94192 + Volume (L) = 1.12269 + Viscosity (mPa s) = 0.19496 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 5.742e-04 + Mass of water (kg) = 9.867e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.630e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 354.75 + Electrical balance (eq) = -1.204e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 + Total H = 1.095379e+02 + Total O = 5.798496e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.742e-04 5.549e-04 -3.241 -3.256 -0.015 0.00 + OH- 5.950e-09 5.741e-09 -8.225 -8.241 -0.016 -12.72 + H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 19.25 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.637 -74.637 0.000 45.29 +C(4) 1.630e+00 + CO2 1.215e+00 1.216e+00 0.085 0.085 0.000 42.56 + (CO2)2 2.068e-01 2.068e-01 -0.684 -0.684 0.000 85.12 + HCO3- 5.742e-04 5.543e-04 -3.241 -3.256 -0.015 20.39 + CO3-2 6.921e-11 6.011e-11 -10.160 -10.221 -0.061 -17.24 +H(0) 2.137e-25 + H2 1.068e-25 1.069e-25 -24.971 -24.971 0.000 28.41 +O(0) 1.077e-14 + O2 5.387e-15 5.387e-15 -14.269 -14.269 0.000 34.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 355 atm) + + CH4(g) -71.54 -74.64 -3.09 CH4 + CO2(g) 2.35 0.08 -2.26 CO2 Pressure 334.8 atm, phi 0.662 + H2(g) -21.87 -24.97 -3.10 H2 + H2O(g) 0.73 -0.01 -0.74 H2O Pressure 19.9 atm, phi 0.272 + O2(g) -11.08 -14.27 -3.19 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 392.31 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.09e-02 liters/mole + P * Vm / RT: 0.80101 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.57 3.703e+02 0.650 1.239e+01 1.331e+01 9.204e-01 +H2O(g) 1.34 2.204e+01 0.250 7.373e-01 7.924e-01 5.509e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.712e+00 1.688e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.239 Charge balance + pe = 7.377 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 431 + Density (g/cm³) = 0.94427 + Volume (L) = 1.12256 + Viscosity (mPa s) = 0.19607 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 5.969e-04 + Mass of water (kg) = 9.857e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.712e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 392.31 + Electrical balance (eq) = -1.204e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 61 + Total H = 1.094277e+02 + Total O = 5.808901e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.969e-04 5.766e-04 -3.224 -3.239 -0.015 0.00 + OH- 5.927e-09 5.716e-09 -8.227 -8.243 -0.016 -12.79 + H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 19.21 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.309 -74.309 0.000 45.15 +C(4) 1.712e+00 + CO2 1.264e+00 1.264e+00 0.102 0.102 0.000 42.36 + (CO2)2 2.237e-01 2.237e-01 -0.650 -0.650 0.000 84.72 + HCO3- 5.969e-04 5.760e-04 -3.224 -3.240 -0.016 20.71 + CO3-2 7.193e-11 6.234e-11 -10.143 -10.205 -0.062 -16.53 +H(0) 2.505e-25 + H2 1.252e-25 1.253e-25 -24.902 -24.902 0.000 28.39 +O(0) 7.396e-15 + O2 3.698e-15 3.698e-15 -14.432 -14.432 0.000 34.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 392 atm) + + CH4(g) -71.19 -74.31 -3.12 CH4 + CO2(g) 2.38 0.10 -2.28 CO2 Pressure 370.3 atm, phi 0.650 + H2(g) -21.78 -24.90 -3.12 H2 + H2O(g) 0.74 -0.01 -0.75 H2O Pressure 22.0 atm, phi 0.250 + O2(g) -11.22 -14.43 -3.21 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 434.51 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.63e-02 liters/mole + P * Vm / RT: 0.82997 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.61 4.101e+02 0.640 1.331e+01 1.423e+01 9.182e-01 +H2O(g) 1.39 2.439e+01 0.231 7.924e-01 8.463e-01 5.394e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.797e+00 1.769e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.222 Charge balance + pe = 7.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 445 + Density (g/cm³) = 0.94686 + Volume (L) = 1.12226 + Viscosity (mPa s) = 0.19732 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 6.213e-04 + Mass of water (kg) = 9.847e-01 + Total alkalinity (eq/kg) = 1.223e-09 + Total CO2 (mol/kg) = 1.797e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 434.51 + Electrical balance (eq) = -1.204e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 83 + Total H = 1.093198e+02 + Total O = 5.819857e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.213e-04 5.998e-04 -3.207 -3.222 -0.015 0.00 + OH- 5.923e-09 5.708e-09 -8.227 -8.244 -0.016 -12.87 + H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 19.17 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.118 -75.118 0.000 44.99 +C(4) 1.797e+00 + CO2 1.313e+00 1.313e+00 0.118 0.118 0.000 42.14 + (CO2)2 2.414e-01 2.415e-01 -0.617 -0.617 0.000 84.28 + HCO3- 6.213e-04 5.991e-04 -3.207 -3.222 -0.016 21.07 + CO3-2 7.503e-11 6.488e-11 -10.125 -10.188 -0.063 -15.75 +H(0) 1.523e-25 + H2 7.614e-26 7.616e-26 -25.118 -25.118 0.000 28.38 +O(0) 1.875e-14 + O2 9.373e-15 9.374e-15 -14.028 -14.028 0.000 34.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 435 atm) + + CH4(g) -71.98 -75.12 -3.14 CH4 + CO2(g) 2.42 0.12 -2.30 CO2 Pressure 410.1 atm, phi 0.640 + H2(g) -21.99 -25.12 -3.13 H2 + H2O(g) 0.75 -0.01 -0.76 H2O Pressure 24.4 atm, phi 0.231 + O2(g) -10.80 -14.03 -3.22 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 482.20 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.23e-02 liters/mole + P * Vm / RT: 0.86552 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.66 4.552e+02 0.633 1.423e+01 1.515e+01 9.155e-01 +H2O(g) 1.43 2.700e+01 0.214 8.463e-01 8.983e-01 5.197e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.884e+00 1.854e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.204 Charge balance + pe = 7.495 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 461 + Density (g/cm³) = 0.94973 + Volume (L) = 1.12180 + Viscosity (mPa s) = 0.19870 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 6.477e-04 + Mass of water (kg) = 9.838e-01 + Total alkalinity (eq/kg) = 1.224e-09 + Total CO2 (mol/kg) = 1.884e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 482.20 + Electrical balance (eq) = -1.204e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 89 + Total H = 1.092159e+02 + Total O = 5.831568e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.477e-04 6.249e-04 -3.189 -3.204 -0.016 0.00 + OH- 5.940e-09 5.721e-09 -8.226 -8.243 -0.016 -12.96 + H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 19.12 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -74.984 -74.984 0.000 44.82 +C(4) 1.884e+00 + CO2 1.363e+00 1.363e+00 0.135 0.135 0.000 41.90 + (CO2)2 2.602e-01 2.602e-01 -0.585 -0.585 0.000 83.81 + HCO3- 6.477e-04 6.243e-04 -3.189 -3.205 -0.016 21.46 + CO3-2 7.860e-11 6.782e-11 -10.105 -10.169 -0.064 -14.91 +H(0) 1.589e-25 + H2 7.944e-26 7.945e-26 -25.100 -25.100 0.000 28.36 +O(0) 1.600e-14 + O2 8.002e-15 8.004e-15 -14.097 -14.097 0.000 34.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 482 atm) + + CH4(g) -71.82 -74.98 -3.16 CH4 + CO2(g) 2.46 0.13 -2.32 CO2 Pressure 455.2 atm, phi 0.633 + H2(g) -21.95 -25.10 -3.15 H2 + H2O(g) 0.76 -0.01 -0.77 H2O Pressure 27.0 atm, phi 0.214 + O2(g) -10.85 -14.10 -3.24 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 536.30 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.88e-02 liters/mole + P * Vm / RT: 0.90821 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.70 5.064e+02 0.627 1.515e+01 1.606e+01 9.121e-01 +H2O(g) 1.48 2.988e+01 0.199 8.983e-01 9.474e-01 4.911e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.975e+00 1.942e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.185 Charge balance + pe = 7.542 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 478 + Density (g/cm³) = 0.95293 + Volume (L) = 1.12117 + Viscosity (mPa s) = 0.20026 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 6.766e-04 + Mass of water (kg) = 9.829e-01 + Total alkalinity (eq/kg) = 1.225e-09 + Total CO2 (mol/kg) = 1.975e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 536.30 + Electrical balance (eq) = -1.204e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 96 + Total H = 1.091177e+02 + Total O = 5.844233e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.766e-04 6.524e-04 -3.170 -3.185 -0.016 0.00 + OH- 5.982e-09 5.758e-09 -8.223 -8.240 -0.017 -13.06 + H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 19.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.224 -75.224 0.000 44.63 +C(4) 1.975e+00 + CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 41.65 + (CO2)2 2.801e-01 2.802e-01 -0.553 -0.553 0.000 83.29 + HCO3- 6.766e-04 6.517e-04 -3.170 -3.186 -0.016 21.88 + CO3-2 8.275e-11 7.122e-11 -10.082 -10.147 -0.065 -13.99 +H(0) 1.332e-25 + H2 6.660e-26 6.661e-26 -25.176 -25.176 0.000 28.34 +O(0) 2.096e-14 + O2 1.048e-14 1.048e-14 -13.980 -13.980 0.000 33.84 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 536 atm) + + CH4(g) -72.03 -75.22 -3.19 CH4 + CO2(g) 2.50 0.15 -2.35 CO2 Pressure 506.4 atm, phi 0.627 + H2(g) -22.01 -25.18 -3.17 H2 + H2O(g) 0.77 -0.01 -0.79 H2O Pressure 29.9 atm, phi 0.199 + O2(g) -10.71 -13.98 -3.27 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 597.87 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.57e-02 liters/mole + P * Vm / RT: 0.95873 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.75 5.648e+02 0.625 1.606e+01 1.697e+01 9.083e-01 +H2O(g) 1.52 3.305e+01 0.185 9.474e-01 9.927e-01 4.531e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.071e+00 2.033e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.166 Charge balance + pe = 8.088 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 496 + Density (g/cm³) = 0.95649 + Volume (L) = 1.12036 + Viscosity (mPa s) = 0.20201 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 7.082e-04 + Mass of water (kg) = 9.821e-01 + Total alkalinity (eq/kg) = 1.226e-09 + Total CO2 (mol/kg) = 2.071e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 597.87 + Electrical balance (eq) = -1.204e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 (139 overall) + Total H = 1.090271e+02 + Total O = 5.858049e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.082e-04 6.825e-04 -3.150 -3.166 -0.016 0.00 + OH- 6.054e-09 5.824e-09 -8.218 -8.235 -0.017 -13.17 + H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 19.01 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -79.450 -79.450 0.000 44.42 +C(4) 2.071e+00 + CO2 1.467e+00 1.467e+00 0.166 0.167 0.000 41.36 + (CO2)2 3.013e-01 3.014e-01 -0.521 -0.521 0.000 82.73 + HCO3- 7.082e-04 6.817e-04 -3.150 -3.166 -0.017 22.34 + CO3-2 8.758e-11 7.519e-11 -10.058 -10.124 -0.066 -12.98 +H(0) 1.122e-26 + H2 5.610e-27 5.611e-27 -26.251 -26.251 0.000 28.32 +O(0) 2.691e-12 + O2 1.345e-12 1.346e-12 -11.871 -11.871 0.000 33.65 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 598 atm) + + CH4(g) -76.22 -79.45 -3.23 CH4 + CO2(g) 2.55 0.17 -2.38 CO2 Pressure 564.8 atm, phi 0.625 + H2(g) -23.06 -26.25 -3.19 H2 + H2O(g) 0.79 -0.01 -0.80 H2O Pressure 33.0 atm, phi 0.185 + O2(g) -8.58 -11.87 -3.29 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 668.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.29e-02 liters/mole + P * Vm / RT: 1.01785 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.80 6.316e+02 0.626 1.697e+01 1.787e+01 9.039e-01 +H2O(g) 1.56 3.652e+01 0.174 9.927e-01 1.033e+00 4.054e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.170e+00 2.130e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.145 Charge balance + pe = 8.426 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 516 + Density (g/cm³) = 0.96046 + Volume (L) = 1.11937 + Viscosity (mPa s) = 0.20398 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 7.432e-04 + Mass of water (kg) = 9.814e-01 + Total alkalinity (eq/kg) = 1.226e-09 + Total CO2 (mol/kg) = 2.170e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 668.12 + Electrical balance (eq) = -1.203e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 (137 overall) + Total H = 1.089460e+02 + Total O = 5.873211e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.432e-04 7.158e-04 -3.129 -3.145 -0.016 0.00 + OH- 6.164e-09 5.926e-09 -8.210 -8.227 -0.017 -13.29 + H2O 5.551e+01 9.686e-01 1.744 -0.014 0.000 18.94 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.004 -82.004 0.000 44.20 +C(4) 2.170e+00 + CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 41.06 + (CO2)2 3.240e-01 3.240e-01 -0.489 -0.489 0.000 82.11 + HCO3- 7.432e-04 7.149e-04 -3.129 -3.146 -0.017 22.84 + CO3-2 9.326e-11 7.984e-11 -10.030 -10.098 -0.067 -11.89 +H(0) 2.464e-27 + H2 1.232e-27 1.232e-27 -26.909 -26.909 0.000 28.30 +O(0) 5.019e-11 + O2 2.509e-11 2.510e-11 -10.600 -10.600 0.000 33.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 668 atm) + + CH4(g) -78.74 -82.00 -3.26 CH4 + CO2(g) 2.60 0.18 -2.42 CO2 Pressure 631.6 atm, phi 0.626 + H2(g) -23.69 -26.91 -3.22 H2 + H2O(g) 0.80 -0.01 -0.82 H2O Pressure 36.5 atm, phi 0.174 + O2(g) -7.28 -10.60 -3.32 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 748.42 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.04e-02 liters/mole + P * Vm / RT: 1.08651 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.85 7.081e+02 0.632 1.787e+01 1.877e+01 8.991e-01 +H2O(g) 1.61 4.029e+01 0.164 1.033e+00 1.068e+00 3.480e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.274e+00 2.230e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.123 Charge balance + pe = 8.447 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 538 + Density (g/cm³) = 0.96488 + Volume (L) = 1.11819 + Viscosity (mPa s) = 0.20621 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 7.819e-04 + Mass of water (kg) = 9.807e-01 + Total alkalinity (eq/kg) = 1.234e-09 + Total CO2 (mol/kg) = 2.274e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 748.42 + Electrical balance (eq) = -1.210e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 (131 overall) + Total H = 1.088764e+02 + Total O = 5.889912e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.819e-04 7.526e-04 -3.107 -3.123 -0.017 0.00 + OH- 6.322e-09 6.072e-09 -8.199 -8.217 -0.017 -13.43 + H2O 5.551e+01 9.672e-01 1.744 -0.014 0.000 18.87 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.020 -82.020 0.000 43.96 +C(4) 2.274e+00 + CO2 1.577e+00 1.577e+00 0.198 0.198 0.000 40.72 + (CO2)2 3.482e-01 3.483e-01 -0.458 -0.458 0.000 81.45 + HCO3- 7.819e-04 7.516e-04 -3.107 -3.124 -0.017 23.39 + CO3-2 9.996e-11 8.534e-11 -10.000 -10.069 -0.069 -10.71 +H(0) 2.319e-27 + H2 1.160e-27 1.160e-27 -26.936 -26.936 0.000 28.28 +O(0) 5.021e-11 + O2 2.510e-11 2.511e-11 -10.600 -10.600 0.000 33.21 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 748 atm) + + CH4(g) -78.71 -82.02 -3.31 CH4 + CO2(g) 2.65 0.20 -2.45 CO2 Pressure 708.1 atm, phi 0.632 + H2(g) -23.69 -26.94 -3.24 H2 + H2O(g) 0.82 -0.01 -0.84 H2O Pressure 40.3 atm, phi 0.164 + O2(g) -7.25 -10.60 -3.35 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 840.34 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.82e-02 liters/mole + P * Vm / RT: 1.16578 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.90 7.960e+02 0.644 1.877e+01 1.966e+01 8.938e-01 +H2O(g) 1.65 4.437e+01 0.156 1.068e+00 1.096e+00 2.810e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.384e+00 2.337e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 8.469 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 562 + Density (g/cm³) = 0.96981 + Volume (L) = 1.11681 + Viscosity (mPa s) = 0.20874 + Activity of water = 0.966 + Ionic strength (mol/kgw) = 8.249e-04 + Mass of water (kg) = 9.802e-01 + Total alkalinity (eq/kg) = 1.235e-09 + Total CO2 (mol/kg) = 2.384e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 840.34 + Electrical balance (eq) = -1.210e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 (136 overall) + Total H = 1.088202e+02 + Total O = 5.908349e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.249e-04 7.934e-04 -3.084 -3.101 -0.017 0.00 + OH- 6.539e-09 6.276e-09 -8.184 -8.202 -0.018 -13.58 + H2O 5.551e+01 9.658e-01 1.744 -0.015 0.000 18.79 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.040 -82.040 0.000 43.71 +C(4) 2.384e+00 + CO2 1.635e+00 1.635e+00 0.213 0.214 0.000 40.37 + (CO2)2 3.741e-01 3.742e-01 -0.427 -0.427 0.000 80.73 + HCO3- 8.249e-04 7.923e-04 -3.084 -3.101 -0.017 23.97 + CO3-2 1.079e-10 9.186e-11 -9.967 -10.037 -0.070 -9.44 +H(0) 2.165e-27 + H2 1.082e-27 1.083e-27 -26.966 -26.966 0.000 28.25 +O(0) 5.024e-11 + O2 2.512e-11 2.512e-11 -10.600 -10.600 0.000 32.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 840 atm) + + CH4(g) -78.69 -82.04 -3.35 CH4 + CO2(g) 2.71 0.21 -2.50 CO2 Pressure 796.0 atm, phi 0.644 + H2(g) -23.69 -26.97 -3.28 H2 + H2O(g) 0.84 -0.02 -0.86 H2O Pressure 44.4 atm, phi 0.156 + O2(g) -7.21 -10.60 -3.39 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 945.69 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.62e-02 liters/mole + P * Vm / RT: 1.25693 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.95 8.970e+02 0.663 1.966e+01 2.055e+01 8.879e-01 +H2O(g) 1.69 4.873e+01 0.150 1.096e+00 1.117e+00 2.047e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.499e+00 2.449e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.076 Charge balance + pe = 8.491 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 589 + Density (g/cm³) = 0.97529 + Volume (L) = 1.11521 + Viscosity (mPa s) = 0.21160 + Activity of water = 0.964 + Ionic strength (mol/kgw) = 8.727e-04 + Mass of water (kg) = 9.799e-01 + Total alkalinity (eq/kg) = 1.236e-09 + Total CO2 (mol/kg) = 2.499e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 945.69 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 (133 overall) + Total H = 1.087793e+02 + Total O = 5.928720e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.727e-04 8.387e-04 -3.059 -3.076 -0.017 0.00 + OH- 6.834e-09 6.554e-09 -8.165 -8.183 -0.018 -13.75 + H2O 5.551e+01 9.643e-01 1.744 -0.016 0.000 18.70 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.066 -82.065 0.000 43.43 +C(4) 2.499e+00 + CO2 1.694e+00 1.695e+00 0.229 0.229 0.000 39.98 + (CO2)2 4.019e-01 4.020e-01 -0.396 -0.396 0.000 79.97 + HCO3- 8.727e-04 8.376e-04 -3.059 -3.077 -0.018 24.60 + CO3-2 1.174e-10 9.965e-11 -9.930 -10.002 -0.071 -8.08 +H(0) 2.001e-27 + H2 1.001e-27 1.001e-27 -27.000 -27.000 0.000 28.22 +O(0) 5.026e-11 + O2 2.513e-11 2.514e-11 -10.600 -10.600 0.000 32.70 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 946 atm) + + CH4(g) -78.66 -82.07 -3.41 CH4 + CO2(g) 2.77 0.23 -2.54 CO2 Pressure 897.0 atm, phi 0.663 + H2(g) -23.69 -27.00 -3.31 H2 + H2O(g) 0.86 -0.02 -0.88 H2O Pressure 48.7 atm, phi 0.150 + O2(g) -7.17 -10.60 -3.43 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1066.57 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.43e-02 liters/mole + P * Vm / RT: 1.36145 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.01 1.013e+03 0.690 2.055e+01 2.143e+01 8.815e-01 +H2O(g) 1.73 5.335e+01 0.146 1.117e+00 1.129e+00 1.199e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.621e+00 2.567e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.051 Charge balance + pe = 8.515 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 618 + Density (g/cm³) = 0.98137 + Volume (L) = 1.11340 + Viscosity (mPa s) = 0.21484 + Activity of water = 0.963 + Ionic strength (mol/kgw) = 9.259e-04 + Mass of water (kg) = 9.797e-01 + Total alkalinity (eq/kg) = 1.237e-09 + Total CO2 (mol/kg) = 2.621e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 1066.57 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 (139 overall) + Total H = 1.087553e+02 + Total O = 5.951221e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.259e-04 8.893e-04 -3.033 -3.051 -0.018 0.00 + OH- 7.232e-09 6.930e-09 -8.141 -8.159 -0.019 -13.95 + H2O 5.551e+01 9.628e-01 1.744 -0.016 0.000 18.61 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.096 -82.096 0.000 43.14 +C(4) 2.621e+00 + CO2 1.756e+00 1.756e+00 0.245 0.245 0.000 39.58 + (CO2)2 4.318e-01 4.319e-01 -0.365 -0.365 0.000 79.16 + HCO3- 9.259e-04 8.880e-04 -3.033 -3.052 -0.018 25.27 + CO3-2 1.289e-10 1.090e-10 -9.890 -9.963 -0.073 -6.63 +H(0) 1.830e-27 + H2 9.149e-28 9.151e-28 -27.039 -27.039 0.000 28.19 +O(0) 5.028e-11 + O2 2.514e-11 2.514e-11 -10.600 -10.600 0.000 32.42 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 1067 atm) + + CH4(g) -78.63 -82.10 -3.47 CH4 + CO2(g) 2.84 0.24 -2.60 CO2 Pressure 1013.2 atm, phi 0.690 + H2(g) -23.68 -27.04 -3.35 H2 + H2O(g) 0.89 -0.02 -0.91 H2O Pressure 53.4 atm, phi 0.146 + O2(g) -7.13 -10.60 -3.47 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1205.43 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.27e-02 liters/mole + P * Vm / RT: 1.48111 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.06 1.147e+03 0.729 2.143e+01 2.231e+01 8.745e-01 +H2O(g) 1.76 5.818e+01 0.143 1.129e+00 1.131e+00 2.758e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.749e+00 2.693e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.024 Charge balance + pe = 8.540 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 650 + Density (g/cm³) = 0.98809 + Volume (L) = 1.11136 + Viscosity (mPa s) = 0.21850 + Activity of water = 0.961 + Ionic strength (mol/kgw) = 9.853e-04 + Mass of water (kg) = 9.796e-01 + Total alkalinity (eq/kg) = 1.238e-09 + Total CO2 (mol/kg) = 2.749e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 1205.43 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 42 (143 overall) + Total H = 1.087498e+02 + Total O = 5.976045e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.853e-04 9.455e-04 -3.006 -3.024 -0.018 0.00 + OH- 7.769e-09 7.438e-09 -8.110 -8.129 -0.019 -14.16 + H2O 5.551e+01 9.611e-01 1.744 -0.017 0.000 18.50 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.132 -82.132 0.000 42.84 +C(4) 2.749e+00 + CO2 1.820e+00 1.820e+00 0.260 0.260 0.000 39.15 + (CO2)2 4.638e-01 4.639e-01 -0.334 -0.334 0.000 78.30 + HCO3- 9.853e-04 9.441e-04 -3.006 -3.025 -0.019 25.98 + CO3-2 1.427e-10 1.203e-10 -9.845 -9.920 -0.074 -5.10 +H(0) 1.652e-27 + H2 8.261e-28 8.263e-28 -27.083 -27.083 0.000 28.16 +O(0) 5.027e-11 + O2 2.514e-11 2.514e-11 -10.600 -10.600 0.000 32.11 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 1205 atm) + + CH4(g) -78.59 -82.13 -3.54 CH4 + CO2(g) 2.92 0.26 -2.66 CO2 Pressure 1147.2 atm, phi 0.729 + H2(g) -23.68 -27.08 -3.40 H2 + H2O(g) 0.92 -0.02 -0.94 H2O Pressure 58.2 atm, phi 0.143 + O2(g) -7.08 -10.60 -3.52 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 5. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1365.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.12e-02 liters/mole + P * Vm / RT: 1.61801 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.11 1.302e+03 0.783 2.231e+01 2.317e+01 8.669e-01 +H2O(g) 1.80 6.316e+01 0.143 1.131e+00 1.124e+00 -7.074e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.884e+00 2.826e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.996 Charge balance + pe = 8.565 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 150°C) = 685 + Density (g/cm³) = 0.99549 + Volume (L) = 1.10912 + Viscosity (mPa s) = 0.22265 + Activity of water = 0.959 + Ionic strength (mol/kgw) = 1.052e-03 + Mass of water (kg) = 9.797e-01 + Total alkalinity (eq/kg) = 1.238e-09 + Total CO2 (mol/kg) = 2.884e+00 + Temperature (°C) = 150.00 + Pressure (atm) = 1365.16 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 49 (150 overall) + Total H = 1.087639e+02 + Total O = 6.003374e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.052e-03 1.008e-03 -2.978 -2.996 -0.018 0.00 + OH- 8.498e-09 8.128e-09 -8.071 -8.090 -0.019 -14.39 + H2O 5.551e+01 9.594e-01 1.744 -0.018 0.000 18.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.175 -82.175 0.000 42.52 +C(4) 2.884e+00 + CO2 1.887e+00 1.887e+00 0.276 0.276 0.000 38.70 + (CO2)2 4.983e-01 4.984e-01 -0.302 -0.302 0.000 77.40 + HCO3- 1.052e-03 1.007e-03 -2.978 -2.997 -0.019 26.72 + CO3-2 1.597e-10 1.342e-10 -9.797 -9.872 -0.076 -3.49 +H(0) 1.470e-27 + H2 7.349e-28 7.351e-28 -27.134 -27.134 0.000 28.12 +O(0) 5.027e-11 + O2 2.513e-11 2.514e-11 -10.600 -10.600 0.000 31.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(423 K, 1365 atm) + + CH4(g) -78.55 -82.17 -3.62 CH4 + CO2(g) 3.01 0.28 -2.73 CO2 Pressure 1302.0 atm, phi 0.783 + H2(g) -23.67 -27.13 -3.46 H2 + H2O(g) 0.95 -0.02 -0.97 H2O Pressure 63.2 atm, phi 0.143 + O2(g) -7.02 -10.60 -3.58 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. ------------------------------------ diff --git a/phreeqc3-examples/ex2b.out b/phreeqc3-examples/ex2b.out index 2d9eb972..ec6460de 100644 --- a/phreeqc3-examples/ex2b.out +++ b/phreeqc3-examples/ex2b.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES diff --git a/phreeqc3-examples/ex3.out b/phreeqc3-examples/ex3.out index 902dd6ec..ff959210 100644 --- a/phreeqc3-examples/ex3.out +++ b/phreeqc3-examples/ex3.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -121,7 +122,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.623e-03 Specific Conductance (µS/cm, 25°C) = 307 Density (g/cm³) = 0.99726 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89219 + Viscosity (mPa s) = 0.89272 Activity of water = 1.000 Ionic strength (mol/kgw) = 4.826e-03 Mass of water (kg) = 1.000e+00 @@ -232,7 +233,7 @@ Initial solution 2. Seawater Specific Conductance (µS/cm, 25°C) = 52856 Density (g/cm³) = 1.02328 Volume (L) = 1.01278 - Viscosity (mPa s) = 0.96029 + Viscosity (mPa s) = 0.96030 Activity of water = 0.981 Ionic strength (mol/kgw) = 6.704e-01 Mass of water (kg) = 1.000e+00 @@ -291,7 +292,6 @@ Na 4.854e-01 Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 - NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0) O(0) 6.622e-20 O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40 S(6) 2.926e-02 @@ -393,7 +393,7 @@ Mixture 1. Specific Conductance (µS/cm, 25°C) = 18310 Density (g/cm³) = 1.00526 Volume (L) = 1.00578 - Viscosity (mPa s) = 0.91373 + Viscosity (mPa s) = 0.91375 Activity of water = 0.994 Ionic strength (mol/kgw) = 2.068e-01 Mass of water (kg) = 1.000e+00 @@ -415,7 +415,7 @@ Mixture 1. H+ 5.921e-08 4.715e-08 -7.228 -7.327 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.395 -122.374 0.021 35.46 + CH4 0.000e+00 0.000e+00 -122.396 -122.375 0.021 35.46 C(4) 3.175e-03 HCO3- 2.615e-03 1.945e-03 -2.583 -2.711 -0.128 25.15 CO2 2.010e-04 2.074e-04 -3.697 -3.683 0.014 34.43 @@ -437,8 +437,8 @@ Ca 4.334e-03 Cl 1.697e-01 Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46 HCl 1.605e-09 1.965e-09 -8.795 -8.707 0.088 (0) -H(0) 2.284e-39 - H2 1.142e-39 1.198e-39 -38.942 -38.922 0.021 28.61 +H(0) 2.283e-39 + H2 1.142e-39 1.197e-39 -38.942 -38.922 0.021 28.61 K 3.173e-03 K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03 @@ -454,14 +454,13 @@ Na 1.456e-01 Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92 NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73 - NaOH 2.166e-18 2.272e-18 -17.664 -17.644 0.021 (0) -O(0) 5.475e-15 - O2 2.738e-15 2.871e-15 -14.563 -14.542 0.021 30.40 +O(0) 5.481e-15 + O2 2.740e-15 2.874e-15 -14.562 -14.541 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -119.519 -119.672 -0.152 21.00 - H2S 0.000e+00 0.000e+00 -120.077 -120.056 0.021 36.27 - S-2 0.000e+00 0.000e+00 -124.732 -125.263 -0.531 (0) - (H2S)2 0.000e+00 0.000e+00 -241.412 -241.391 0.021 30.09 + HS- 0.000e+00 0.000e+00 -119.520 -119.672 -0.152 21.00 + H2S 0.000e+00 0.000e+00 -120.078 -120.057 0.021 36.27 + S-2 0.000e+00 0.000e+00 -124.733 -125.264 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -241.413 -241.393 0.021 30.09 S(6) 8.777e-03 SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42 NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 @@ -503,7 +502,7 @@ Si 2.215e-05 Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -89.17 -84.28 4.88 S + Sulfur -89.17 -84.29 4.88 S Sylvite -4.47 -3.57 0.90 KCl Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2 Thenardite -4.56 -4.86 -0.30 Na2SO4 @@ -564,11 +563,11 @@ Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03 ----------------------------Description of solution---------------------------- pH = 7.047 Charge balance - pe = 10.927 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18479 + pe = 10.928 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18478 Density (g/cm³) = 1.00533 Volume (L) = 1.00583 - Viscosity (mPa s) = 0.91249 + Viscosity (mPa s) = 0.91253 Activity of water = 0.994 Ionic strength (mol/kgw) = 2.071e-01 Mass of water (kg) = 1.000e+00 @@ -590,7 +589,7 @@ Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03 H+ 1.127e-07 8.972e-08 -6.948 -7.047 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.863 -122.842 0.021 35.46 + CH4 0.000e+00 0.000e+00 -122.866 -122.845 0.021 35.46 C(4) 3.016e-03 HCO3- 2.394e-03 1.781e-03 -2.621 -2.749 -0.128 25.15 CO2 3.502e-04 3.614e-04 -3.456 -3.442 0.014 34.43 @@ -612,8 +611,8 @@ Ca 1.196e-02 Cl 1.697e-01 Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 HCl 3.053e-09 3.740e-09 -8.515 -8.427 0.088 (0) -H(0) 1.519e-39 - H2 7.594e-40 7.965e-40 -39.120 -39.099 0.021 28.61 +H(0) 1.516e-39 + H2 7.579e-40 7.949e-40 -39.120 -39.100 0.021 28.61 K 3.173e-03 K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35 KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03 @@ -629,14 +628,13 @@ Na 1.456e-01 Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71 NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73 - NaOH 1.138e-18 1.193e-18 -17.944 -17.923 0.021 (0) -O(0) 1.238e-14 - O2 6.191e-15 6.493e-15 -14.208 -14.188 0.021 30.40 +O(0) 1.243e-14 + O2 6.216e-15 6.519e-15 -14.207 -14.186 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -119.936 -120.089 -0.152 21.00 - H2S 0.000e+00 0.000e+00 -120.215 -120.194 0.021 36.27 - S-2 0.000e+00 0.000e+00 -125.428 -125.960 -0.531 (0) - (H2S)2 0.000e+00 0.000e+00 -241.688 -241.667 0.021 30.09 + HS- 0.000e+00 0.000e+00 -119.940 -120.092 -0.152 21.00 + H2S 0.000e+00 0.000e+00 -120.218 -120.198 0.021 36.27 + S-2 0.000e+00 0.000e+00 -125.432 -125.963 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -241.694 -241.674 0.021 30.09 S(6) 8.777e-03 SO4-2 4.293e-03 1.239e-03 -2.367 -2.907 -0.540 28.43 NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71 @@ -659,7 +657,7 @@ Si 2.215e-05 Aragonite -0.14 -8.48 -8.34 CaCO3 Arcanite -6.34 -8.22 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -120.04 -122.84 -2.80 CH4 + CH4(g) -120.04 -122.85 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 Chrysotile -6.91 25.29 32.20 Mg3Si2O5(OH)4 CO2(g) -1.97 -3.44 -1.47 CO2 @@ -673,7 +671,7 @@ Si 2.215e-05 Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O Kieserite -4.32 -5.48 -1.16 MgSO4:H2O Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O - O2(g) -11.30 -14.19 -2.89 O2 + O2(g) -11.29 -14.19 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O @@ -738,10 +736,10 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05 pH = 7.433 Charge balance pe = 10.542 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18315 + Specific Conductance (µS/cm, 25°C) = 18314 Density (g/cm³) = 1.00527 Volume (L) = 1.00578 - Viscosity (mPa s) = 0.91380 + Viscosity (mPa s) = 0.91382 Activity of water = 0.994 Ionic strength (mol/kgw) = 2.069e-01 Mass of water (kg) = 1.000e+00 @@ -763,7 +761,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05 H+ 4.632e-08 3.688e-08 -7.334 -7.433 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.201 -123.180 0.021 35.46 + CH4 0.000e+00 0.000e+00 -123.204 -123.183 0.021 35.46 C(4) 3.221e-03 HCO3- 2.685e-03 1.998e-03 -2.571 -2.699 -0.128 25.15 NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73 @@ -785,8 +783,8 @@ Ca 4.380e-03 Cl 1.697e-01 Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 HCl 1.255e-09 1.538e-09 -8.901 -8.813 0.088 (0) -H(0) 1.517e-39 - H2 7.584e-40 7.954e-40 -39.120 -39.099 0.021 28.61 +H(0) 1.514e-39 + H2 7.572e-40 7.942e-40 -39.121 -39.100 0.021 28.61 K 3.173e-03 K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03 @@ -802,14 +800,13 @@ Na 1.456e-01 Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72 NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73 - NaOH 2.769e-18 2.904e-18 -17.558 -17.537 0.021 (0) -O(0) 1.242e-14 - O2 6.209e-15 6.512e-15 -14.207 -14.186 0.021 30.40 +O(0) 1.246e-14 + O2 6.228e-15 6.532e-15 -14.206 -14.185 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -120.337 -120.489 -0.152 21.00 - H2S 0.000e+00 0.000e+00 -121.002 -120.981 0.021 36.27 - S-2 0.000e+00 0.000e+00 -125.443 -125.974 -0.531 (0) - (H2S)2 0.000e+00 0.000e+00 -243.261 -243.240 0.021 30.09 + HS- 0.000e+00 0.000e+00 -120.340 -120.492 -0.152 21.00 + H2S 0.000e+00 0.000e+00 -121.004 -120.984 0.021 36.27 + S-2 0.000e+00 0.000e+00 -125.446 -125.977 -0.531 (0) + (H2S)2 0.000e+00 0.000e+00 -243.266 -243.245 0.021 30.09 S(6) 8.777e-03 SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43 NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72 @@ -841,17 +838,17 @@ Si 2.215e-05 Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O H2(g) -36.00 -39.10 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -119.99 -127.92 -7.94 H2S + H2S(g) -119.99 -127.93 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O Kieserite -4.06 -5.22 -1.16 MgSO4:H2O Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O - O2(g) -11.29 -14.19 -2.89 O2 + O2(g) -11.29 -14.18 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -89.91 -85.03 4.88 S + Sulfur -89.92 -85.03 4.88 S Sylvite -4.47 -3.57 0.90 KCl Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2 Thenardite -4.56 -4.86 -0.30 Na2SO4 diff --git a/phreeqc3-examples/ex4.out b/phreeqc3-examples/ex4.out index f72a7446..274885d9 100644 --- a/phreeqc3-examples/ex4.out +++ b/phreeqc3-examples/ex4.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -114,7 +115,7 @@ Ca 9.581e-06 Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 122.62 - CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) + CaHSO4+ 4.408e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 Cl 6.657e-06 @@ -128,34 +129,33 @@ K 9.207e-07 KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03 Mg 1.769e-06 Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90 - MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 + MgSO4 5.696e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 - Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61 + Mg(SO4)2-2 2.525e-13 2.418e-13 -12.598 -12.616 -0.019 -15.61 MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0) MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 N(-3) 1.485e-05 - NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.87 - NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83 + NH4+ 1.485e-05 1.468e-05 -4.828 -4.833 -0.005 17.87 + NH4SO4- 3.111e-09 3.077e-09 -8.507 -8.512 -0.005 -14.54 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 N(5) 1.692e-05 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 Na 6.133e-06 Na+ 6.132e-06 6.065e-06 -5.212 -5.217 -0.005 -1.51 - NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 + NaSO4- 1.286e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 - NaOH 1.941e-25 1.941e-25 -24.712 -24.712 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 S(6) 1.353e-05 SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.77 HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 - MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 - NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83 - NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 + MgSO4 5.696e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 + NH4SO4- 3.111e-09 3.077e-09 -8.507 -8.512 -0.005 -14.54 + NaSO4- 1.286e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12 - CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) - Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61 + CaHSO4+ 4.408e-12 4.361e-12 -11.356 -11.360 -0.005 (0) + Mg(SO4)2-2 2.525e-13 2.418e-13 -12.598 -12.616 -0.019 -15.61 ------------------------------Saturation indices------------------------------- @@ -226,7 +226,7 @@ Reaction 1. Specific Conductance (µS/cm, 25°C) = 292 Density (g/cm³) = 0.99709 Volume (L) = 0.05017 - Viscosity (mPa s) = 0.89045 + Viscosity (mPa s) = 0.89048 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.529e-03 Mass of water (kg) = 5.002e-02 @@ -285,7 +285,7 @@ Mg 3.536e-05 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 - NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 + NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 @@ -297,7 +297,6 @@ Na 1.226e-04 Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 - NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0) O(0) 8.552e-08 O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 @@ -314,7 +313,7 @@ S(6) 2.706e-04 KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 - NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 + NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79 ------------------------------Saturation indices------------------------------- @@ -397,7 +396,7 @@ Mixture 1. Specific Conductance (µS/cm, 25°C) = 292 Density (g/cm³) = 0.99709 Volume (L) = 1.00332 - Viscosity (mPa s) = 0.89045 + Viscosity (mPa s) = 0.89048 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.529e-03 Mass of water (kg) = 1.000e+00 @@ -456,7 +455,7 @@ Mg 3.536e-05 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 - NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 + NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 @@ -468,7 +467,6 @@ Na 1.226e-04 Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 - NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0) O(0) 8.552e-08 O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 @@ -485,7 +483,7 @@ S(6) 2.706e-04 KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 - NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55 + NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79 ------------------------------Saturation indices------------------------------- diff --git a/phreeqc3-examples/ex5.out b/phreeqc3-examples/ex5.out index 7c0c909f..c19862ef 100644 --- a/phreeqc3-examples/ex5.out +++ b/phreeqc3-examples/ex5.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -165,7 +166,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.140e-08 Specific Conductance (µS/cm, 25°C) = 96 Density (g/cm³) = 0.99711 Volume (L) = 1.00297 - Viscosity (mPa s) = 0.89093 + Viscosity (mPa s) = 0.89095 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.463e-03 Mass of water (kg) = 1.000e+00 @@ -326,7 +327,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Specific Conductance (µS/cm, 25°C) = 271 Density (g/cm³) = 0.99719 Volume (L) = 1.00298 - Viscosity (mPa s) = 0.89164 + Viscosity (mPa s) = 0.89165 Activity of water = 1.000 Ionic strength (mol/kgw) = 3.605e-03 Mass of water (kg) = 1.000e+00 @@ -405,7 +406,6 @@ Na 5.000e-04 Na+ 4.967e-04 4.656e-04 -3.304 -3.332 -0.028 -1.44 NaSO4- 3.031e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09 NaHCO3 2.864e-07 2.869e-07 -6.543 -6.542 0.001 31.73 - NaOH 6.961e-20 6.967e-20 -19.157 -19.157 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -70.542 -70.542 0.000 30.40 S(-2) 1.071e-09 @@ -486,9 +486,9 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.401e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.932e-03 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 Gypsum -1.05 -5.64 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 -----------------------------Solution composition------------------------------ @@ -508,7 +508,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Specific Conductance (µS/cm, 25°C) = 913 Density (g/cm³) = 0.99754 Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89302 + Viscosity (mPa s) = 0.89303 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.219e-02 Mass of water (kg) = 1.000e+00 @@ -517,7 +517,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 25 Total H = 1.110111e+02 Total O = 5.551754e+01 @@ -587,7 +587,6 @@ Na 2.500e-03 Na+ 2.443e-03 2.187e-03 -2.612 -2.660 -0.048 -1.36 NaSO4- 5.622e-05 5.046e-05 -4.250 -4.297 -0.047 -14.46 NaHCO3 8.629e-07 8.678e-07 -6.064 -6.062 0.002 31.73 - NaOH 2.101e-19 2.107e-19 -18.678 -18.676 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -70.031 -70.030 0.001 30.40 S(-2) 6.410e-10 @@ -620,7 +619,7 @@ S(6) 2.667e-03 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.33 -9.25 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH + Goethite 0.00 -1.00 -1.00 FeOOH Gypsum -1.05 -5.64 -4.58 CaSO4:2H2O H2(g) -8.07 -11.18 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O @@ -631,7 +630,7 @@ S(6) 2.667e-03 Melanterite -8.59 -10.80 -2.21 FeSO4:7H2O Mirabilite -6.93 -8.17 -1.24 Na2SO4:10H2O O2(g) -67.14 -70.03 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.75 -13.64 -10.89 FeCO3 Sulfur -7.17 -2.29 4.88 S Thenardite -7.87 -8.17 -0.30 Na2SO4 @@ -690,7 +689,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Specific Conductance (µS/cm, 25°C) = 1657 Density (g/cm³) = 0.99799 Volume (L) = 1.00304 - Viscosity (mPa s) = 0.89443 + Viscosity (mPa s) = 0.89444 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.237e-02 Mass of water (kg) = 1.000e+00 @@ -769,7 +768,6 @@ Na 5.000e-03 Na+ 4.817e-03 4.179e-03 -2.317 -2.379 -0.062 -1.31 NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22 NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.004 31.73 - NaOH 3.186e-19 3.202e-19 -18.497 -18.495 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.812 -69.809 0.002 30.40 S(-2) 5.033e-10 @@ -951,7 +949,6 @@ Na 1.500e-02 Na+ 1.395e-02 1.136e-02 -1.855 -1.945 -0.089 -1.18 NaSO4- 1.049e-03 8.593e-04 -2.979 -3.066 -0.087 -7.84 NaHCO3 2.424e-06 2.492e-06 -5.615 -5.603 0.012 31.73 - NaOH 5.969e-19 6.052e-19 -18.224 -18.218 0.006 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.487 -69.481 0.006 30.40 S(-2) 3.528e-10 @@ -1054,7 +1051,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 Specific Conductance (µS/cm, 25°C) = 5635 Density (g/cm³) = 1.00044 Volume (L) = 1.00301 - Viscosity (mPa s) = 0.90053 + Viscosity (mPa s) = 0.90054 Activity of water = 0.999 Ionic strength (mol/kgw) = 7.442e-02 Mass of water (kg) = 9.996e-01 @@ -1133,7 +1130,6 @@ Na 2.501e-02 Na+ 2.325e-02 1.865e-02 -1.633 -1.729 -0.096 -1.15 NaSO4- 1.753e-03 1.414e-03 -2.756 -2.850 -0.093 -6.75 NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73 - NaOH 9.492e-19 9.656e-19 -18.023 -18.015 0.007 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -69.474 -69.467 0.007 30.40 S(-2) 3.484e-10 diff --git a/phreeqc3-examples/ex6.out b/phreeqc3-examples/ex6.out index bdb6ecba..84dd6150 100644 --- a/phreeqc3-examples/ex6.out +++ b/phreeqc3-examples/ex6.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -3228,7 +3229,7 @@ Initial solution 1. Specific Conductance (µS/cm, 25°C) = 288 Density (g/cm³) = 0.99712 Volume (L) = 1.00297 - Viscosity (mPa s) = 0.89020 + Viscosity (mPa s) = 0.89019 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.175e-03 Mass of water (kg) = 1.000e+00 @@ -3559,7 +3560,7 @@ Initial solution 1. Specific Conductance (µS/cm, 25°C) = 279 Density (g/cm³) = 0.99714 Volume (L) = 1.00299 - Viscosity (mPa s) = 0.89016 + Viscosity (mPa s) = 0.89015 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.372e-03 Mass of water (kg) = 1.000e+00 diff --git a/phreeqc3-examples/ex7.out b/phreeqc3-examples/ex7.out index 0570eece..344fbc59 100644 --- a/phreeqc3-examples/ex7.out +++ b/phreeqc3-examples/ex7.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -145,7 +146,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -2.453e-03 Specific Conductance (µS/cm, 25°C) = 457 Density (g/cm³) = 0.99737 Volume (L) = 1.00304 - Viscosity (mPa s) = 0.89302 + Viscosity (mPa s) = 0.89454 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.281e-03 Mass of water (kg) = 1.000e+00 @@ -294,10 +295,10 @@ Reaction 1. pH = 6.829 Charge balance pe = -3.721 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 460 + Specific Conductance (µS/cm, 25°C) = 459 Density (g/cm³) = 0.99737 Volume (L) = 1.00307 - Viscosity (mPa s) = 0.89305 + Viscosity (mPa s) = 0.89504 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.354e-03 Mass of water (kg) = 1.000e+00 @@ -400,10 +401,10 @@ Reaction 1. pH = 6.727 Charge balance pe = -3.642 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 463 + Specific Conductance (µS/cm, 25°C) = 462 Density (g/cm³) = 0.99737 Volume (L) = 1.00310 - Viscosity (mPa s) = 0.89307 + Viscosity (mPa s) = 0.89549 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.425e-03 Mass of water (kg) = 1.000e+00 @@ -509,7 +510,7 @@ Reaction 1. Specific Conductance (µS/cm, 25°C) = 465 Density (g/cm³) = 0.99737 Volume (L) = 1.00313 - Viscosity (mPa s) = 0.89310 + Viscosity (mPa s) = 0.89590 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.495e-03 Mass of water (kg) = 1.000e+00 @@ -626,10 +627,10 @@ N2(g) -3.44 3.610e-04 1.000 0.000e+00 1.647e-07 1.647e-07 pH = 6.584 Charge balance pe = -3.504 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 468 + Specific Conductance (µS/cm, 25°C) = 467 Density (g/cm³) = 0.99738 Volume (L) = 1.00315 - Viscosity (mPa s) = 0.89313 + Viscosity (mPa s) = 0.89624 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.565e-03 Mass of water (kg) = 1.000e+00 @@ -746,10 +747,10 @@ N2(g) -3.02 9.612e-04 1.000 0.000e+00 2.567e-06 2.567e-06 pH = 6.425 Charge balance pe = -3.320 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 479 + Specific Conductance (µS/cm, 25°C) = 477 Density (g/cm³) = 0.99741 Volume (L) = 1.00320 - Viscosity (mPa s) = 0.89323 + Viscosity (mPa s) = 0.89735 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.837e-03 Mass of water (kg) = 9.999e-01 @@ -866,10 +867,10 @@ N2(g) -2.58 2.636e-03 1.000 0.000e+00 2.006e-05 2.006e-05 pH = 6.272 Charge balance pe = -3.138 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 499 + Specific Conductance (µS/cm, 25°C) = 497 Density (g/cm³) = 0.99746 Volume (L) = 1.00327 - Viscosity (mPa s) = 0.89344 + Viscosity (mPa s) = 0.89888 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.355e-03 Mass of water (kg) = 9.999e-01 @@ -986,10 +987,10 @@ N2(g) -2.13 7.467e-03 1.000 0.000e+00 1.430e-04 1.430e-04 pH = 6.161 Charge balance pe = -3.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 532 + Specific Conductance (µS/cm, 25°C) = 530 Density (g/cm³) = 0.99754 Volume (L) = 1.00338 - Viscosity (mPa s) = 0.89377 + Viscosity (mPa s) = 0.90075 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.214e-03 Mass of water (kg) = 9.999e-01 @@ -1106,10 +1107,10 @@ N2(g) -1.77 1.683e-02 1.000 0.000e+00 7.780e-04 7.780e-04 pH = 6.101 Charge balance pe = -2.919 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 568 + Specific Conductance (µS/cm, 25°C) = 566 Density (g/cm³) = 0.99762 Volume (L) = 1.00348 - Viscosity (mPa s) = 0.89414 + Viscosity (mPa s) = 0.90252 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.016e-02 Mass of water (kg) = 9.999e-01 @@ -1226,10 +1227,10 @@ N2(g) -1.60 2.537e-02 1.001 0.000e+00 2.608e-03 2.608e-03 pH = 6.071 Charge balance pe = -2.876 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 591 + Specific Conductance (µS/cm, 25°C) = 588 Density (g/cm³) = 0.99767 Volume (L) = 1.00356 - Viscosity (mPa s) = 0.89437 + Viscosity (mPa s) = 0.90362 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.075e-02 Mass of water (kg) = 9.999e-01 @@ -1346,10 +1347,10 @@ N2(g) -1.51 3.068e-02 1.001 0.000e+00 6.827e-03 6.827e-03 pH = 6.055 Charge balance pe = -2.853 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 602 + Specific Conductance (µS/cm, 25°C) = 600 Density (g/cm³) = 0.99770 Volume (L) = 1.00365 - Viscosity (mPa s) = 0.89448 + Viscosity (mPa s) = 0.90420 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.105e-02 Mass of water (kg) = 9.999e-01 @@ -1466,10 +1467,10 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02 pH = 6.047 Charge balance pe = -2.841 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 608 + Specific Conductance (µS/cm, 25°C) = 605 Density (g/cm³) = 0.99771 Volume (L) = 1.00376 - Viscosity (mPa s) = 0.89454 + Viscosity (mPa s) = 0.90448 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.119e-02 Mass of water (kg) = 1.000e+00 @@ -1586,10 +1587,10 @@ N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02 pH = 6.043 Charge balance pe = -2.835 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 610 + Specific Conductance (µS/cm, 25°C) = 607 Density (g/cm³) = 0.99772 Volume (L) = 1.00397 - Viscosity (mPa s) = 0.89456 + Viscosity (mPa s) = 0.90461 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.126e-02 Mass of water (kg) = 1.000e+00 @@ -1775,7 +1776,7 @@ N2(g) -4.45 3.523e-05 1.000 0.000e+00 3.341e-05 3.341e-05 Specific Conductance (µS/cm, 25°C) = 457 Density (g/cm³) = 0.99733 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89304 + Viscosity (mPa s) = 0.89457 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.284e-03 Mass of water (kg) = 1.000e+00 @@ -1895,7 +1896,7 @@ N2(g) -4.15 7.071e-05 1.000 0.000e+00 6.706e-05 6.706e-05 Specific Conductance (µS/cm, 25°C) = 457 Density (g/cm³) = 0.99733 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89304 + Viscosity (mPa s) = 0.89459 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.287e-03 Mass of water (kg) = 1.000e+00 @@ -2015,7 +2016,7 @@ N2(g) -3.97 1.062e-04 1.000 0.000e+00 1.008e-04 1.008e-04 Specific Conductance (µS/cm, 25°C) = 457 Density (g/cm³) = 0.99733 Volume (L) = 1.00308 - Viscosity (mPa s) = 0.89304 + Viscosity (mPa s) = 0.89461 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.290e-03 Mass of water (kg) = 1.000e+00 @@ -2132,10 +2133,10 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 pH = 6.944 Charge balance pe = -3.581 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 458 + Specific Conductance (µS/cm, 25°C) = 457 Density (g/cm³) = 0.99733 Volume (L) = 1.00309 - Viscosity (mPa s) = 0.89304 + Viscosity (mPa s) = 0.89463 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.293e-03 Mass of water (kg) = 1.000e+00 @@ -2252,10 +2253,10 @@ N2(g) -3.55 2.842e-04 1.000 0.000e+00 2.696e-04 2.696e-04 pH = 6.921 Charge balance pe = -3.593 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 458 + Specific Conductance (µS/cm, 25°C) = 457 Density (g/cm³) = 0.99733 Volume (L) = 1.00309 - Viscosity (mPa s) = 0.89304 + Viscosity (mPa s) = 0.89471 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.303e-03 Mass of water (kg) = 1.000e+00 @@ -2372,10 +2373,10 @@ N2(g) -3.24 5.690e-04 1.000 0.000e+00 5.396e-04 5.396e-04 pH = 6.878 Charge balance pe = -3.582 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 459 + Specific Conductance (µS/cm, 25°C) = 458 Density (g/cm³) = 0.99733 Volume (L) = 1.00310 - Viscosity (mPa s) = 0.89305 + Viscosity (mPa s) = 0.89486 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.323e-03 Mass of water (kg) = 1.000e+00 @@ -2495,7 +2496,7 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 Specific Conductance (µS/cm, 25°C) = 460 Density (g/cm³) = 0.99734 Volume (L) = 1.00313 - Viscosity (mPa s) = 0.89307 + Viscosity (mPa s) = 0.89515 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.365e-03 Mass of water (kg) = 1.000e+00 @@ -2612,10 +2613,10 @@ N2(g) -2.64 2.268e-03 1.000 0.000e+00 2.151e-03 2.151e-03 pH = 6.690 Charge balance pe = -3.443 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 464 + Specific Conductance (µS/cm, 25°C) = 463 Density (g/cm³) = 0.99735 Volume (L) = 1.00317 - Viscosity (mPa s) = 0.89310 + Viscosity (mPa s) = 0.89568 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.459e-03 Mass of water (kg) = 1.000e+00 @@ -2732,10 +2733,10 @@ N2(g) -2.36 4.407e-03 1.000 0.000e+00 4.181e-03 4.181e-03 pH = 6.540 Charge balance pe = -3.309 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 472 + Specific Conductance (µS/cm, 25°C) = 471 Density (g/cm³) = 0.99737 Volume (L) = 1.00326 - Viscosity (mPa s) = 0.89318 + Viscosity (mPa s) = 0.89657 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.665e-03 Mass of water (kg) = 1.000e+00 @@ -2852,10 +2853,10 @@ N2(g) -2.06 8.751e-03 1.000 0.000e+00 8.306e-03 8.306e-03 pH = 6.360 Charge balance pe = -3.139 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 491 + Specific Conductance (µS/cm, 25°C) = 490 Density (g/cm³) = 0.99742 Volume (L) = 1.00345 - Viscosity (mPa s) = 0.89337 + Viscosity (mPa s) = 0.89810 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.155e-03 Mass of water (kg) = 1.000e+00 @@ -2972,10 +2973,10 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 pH = 6.180 Charge balance pe = -2.966 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 532 + Specific Conductance (µS/cm, 25°C) = 530 Density (g/cm³) = 0.99753 Volume (L) = 1.00381 - Viscosity (mPa s) = 0.89378 + Viscosity (mPa s) = 0.90063 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.223e-03 Mass of water (kg) = 1.000e+00 @@ -3092,10 +3093,10 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 pH = 6.022 Charge balance pe = -2.811 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 614 + Specific Conductance (µS/cm, 25°C) = 611 Density (g/cm³) = 0.99773 Volume (L) = 1.00454 - Viscosity (mPa s) = 0.89459 + Viscosity (mPa s) = 0.90495 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.135e-02 Mass of water (kg) = 1.001e+00 diff --git a/phreeqc3-examples/ex8.out b/phreeqc3-examples/ex8.out index 37d31d32..d7c0b898 100644 --- a/phreeqc3-examples/ex8.out +++ b/phreeqc3-examples/ex8.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -119,7 +120,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 7.739e-18 7.920e-18 -17.111 -17.101 0.010 (0) O(0) 1.615e-38 O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40 Zn 1.000e-07 @@ -214,7 +214,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.77 Na 9.981e-02 Na+ 9.981e-02 7.836e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 7.724e-18 7.904e-18 -17.112 -17.102 0.010 (0) O(0) 1.615e-38 O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40 Zn 1.000e-04 @@ -382,7 +381,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77 Na 9.987e-02 Na+ 9.987e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 7.730e-21 7.910e-21 -20.112 -20.102 0.010 (0) O(0) 3.858e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40 Zn 9.967e-08 @@ -495,7 +493,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -9.667e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 14 + Iterations = 15 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -520,7 +518,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77 Na 9.990e-02 Na+ 9.990e-02 7.843e-02 -1.000 -1.106 -0.105 -1.09 - NaOH 1.375e-20 1.407e-20 -19.862 -19.852 0.010 (0) O(0) 2.776e-06 O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40 Zn 9.910e-08 @@ -622,7 +619,7 @@ Hfo_w pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 9914 + Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 @@ -633,7 +630,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -8.214e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 15 + Iterations = 16 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -658,7 +655,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.991e-02 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 2.445e-20 2.502e-20 -19.612 -19.602 0.010 (0) O(0) 1.998e-06 O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 Zn 9.759e-08 @@ -771,7 +767,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -6.888e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 14 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.580615e+01 @@ -796,7 +792,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.993e-02 Na+ 9.993e-02 7.846e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 4.349e-20 4.450e-20 -19.362 -19.352 0.010 (0) O(0) 1.438e-06 O2 7.190e-07 7.357e-07 -6.143 -6.133 0.010 30.40 Zn 9.369e-08 @@ -934,7 +929,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.994e-02 Na+ 9.994e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 7.735e-20 7.915e-20 -19.112 -19.102 0.010 (0) O(0) 1.035e-06 O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40 Zn 8.454e-08 @@ -1047,7 +1041,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -4.647e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 14 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.580617e+01 @@ -1072,7 +1066,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.995e-02 Na+ 9.995e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 1.376e-19 1.408e-19 -18.862 -18.852 0.010 (0) O(0) 7.448e-07 O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 30.40 Zn 6.679e-08 @@ -1185,7 +1178,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -3.722e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 13 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.580618e+01 @@ -1210,7 +1203,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.996e-02 Na+ 9.996e-02 7.848e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 2.446e-19 2.503e-19 -18.611 -18.601 0.010 (0) O(0) 5.360e-07 O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 30.40 Zn 4.243e-08 @@ -1323,7 +1315,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -2.911e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 14 + Iterations = 15 Total H = 1.110124e+02 Total O = 5.580619e+01 @@ -1348,7 +1340,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.997e-02 Na+ 9.997e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 4.351e-19 4.452e-19 -18.361 -18.351 0.010 (0) O(0) 3.858e-07 O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 30.40 Zn 2.114e-08 @@ -1486,7 +1477,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.998e-02 Na+ 9.998e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 7.738e-19 7.918e-19 -18.111 -18.101 0.010 (0) O(0) 2.776e-07 O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40 Zn 8.811e-09 @@ -1624,7 +1614,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.998e-02 Na+ 9.998e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 1.376e-18 1.408e-18 -17.861 -17.851 0.010 (0) O(0) 1.998e-07 O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 Zn 3.340e-09 @@ -1762,7 +1751,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.999e-02 Na+ 9.999e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 2.447e-18 2.504e-18 -17.611 -17.601 0.010 (0) O(0) 1.438e-07 O2 7.190e-08 7.357e-08 -7.143 -7.133 0.010 30.40 Zn 1.217e-09 @@ -1900,7 +1888,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 4.352e-18 4.453e-18 -17.361 -17.351 0.010 (0) O(0) 1.035e-07 O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40 Zn 4.403e-10 @@ -2038,7 +2025,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 7.739e-18 7.920e-18 -17.111 -17.101 0.010 (0) O(0) 7.448e-08 O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 Zn 1.628e-10 @@ -2185,7 +2171,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.124e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 21 + Iterations = 23 Total H = 1.110122e+02 Total O = 5.580609e+01 @@ -2210,7 +2196,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.967e-02 Na+ 9.967e-02 7.825e-02 -1.001 -1.107 -0.105 -1.09 - NaOH 7.714e-21 7.893e-21 -20.113 -20.103 0.010 (0) O(0) 3.857e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40 Zn 9.969e-05 @@ -2323,7 +2308,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -9.689e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 23 + Iterations = 21 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -2339,16 +2324,15 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 -N(0) 1.110e-06 - N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29 + NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.42 +N(0) 1.111e-06 + N2 5.553e-07 5.683e-07 -6.255 -6.245 0.010 29.29 N(3) 2.843e-13 NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.970e-02 Na+ 9.970e-02 7.827e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 1.372e-20 1.404e-20 -19.863 -19.853 0.010 (0) O(0) 2.776e-06 O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40 Zn 9.923e-05 @@ -2476,7 +2460,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.15 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 N(0) 7.997e-07 N2 3.998e-07 4.092e-07 -6.398 -6.388 0.010 29.29 @@ -2486,9 +2470,8 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.972e-02 Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0) -O(0) 1.997e-06 - O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 30.40 +O(0) 1.998e-06 + O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 Zn 9.832e-05 Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68 ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) @@ -2599,7 +2582,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -6.970e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 22 + Iterations = 23 Total H = 1.110123e+02 Total O = 5.580615e+01 @@ -2624,7 +2607,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.973e-02 Na+ 9.973e-02 7.830e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 4.340e-20 4.441e-20 -19.362 -19.352 0.010 (0) O(0) 1.438e-06 O2 7.189e-07 7.357e-07 -6.143 -6.133 0.010 30.40 Zn 9.698e-05 @@ -2762,7 +2744,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.975e-02 Na+ 9.975e-02 7.831e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 7.719e-20 7.899e-20 -19.112 -19.102 0.010 (0) O(0) 1.035e-06 O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40 Zn 9.549e-05 @@ -2892,15 +2873,14 @@ H(0) 0.000e+00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 -N(0) 2.979e-07 - N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 +N(0) 2.980e-07 + N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 29.29 N(3) 5.489e-13 - NO2- 5.489e-13 4.135e-13 -12.260 -12.383 -0.123 25.24 + NO2- 5.489e-13 4.136e-13 -12.260 -12.383 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.976e-02 Na+ 9.976e-02 7.832e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 1.373e-19 1.405e-19 -18.862 -18.852 0.010 (0) O(0) 7.447e-07 O2 3.723e-07 3.810e-07 -6.429 -6.419 0.010 30.40 Zn 9.374e-05 @@ -3038,7 +3018,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.978e-02 Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0) O(0) 5.358e-07 O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 30.40 Zn 9.075e-05 @@ -3168,15 +3147,14 @@ H(0) 0.000e+00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.801 -56.791 0.010 24.42 -N(0) 1.546e-07 - N2 7.731e-08 7.911e-08 -7.112 -7.102 0.010 29.29 -N(3) 7.630e-13 - NO2- 7.630e-13 5.749e-13 -12.117 -12.240 -0.123 25.24 +N(0) 1.547e-07 + N2 7.733e-08 7.913e-08 -7.112 -7.102 0.010 29.29 +N(3) 7.631e-13 + NO2- 7.631e-13 5.749e-13 -12.117 -12.240 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.980e-02 Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 4.343e-19 4.444e-19 -18.362 -18.352 0.010 (0) O(0) 3.854e-07 O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40 Zn 8.484e-05 @@ -3314,7 +3292,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.982e-02 Na+ 9.982e-02 7.837e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 7.725e-19 7.905e-19 -18.112 -18.102 0.010 (0) O(0) 2.776e-07 O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40 Zn 7.503e-05 @@ -3442,7 +3419,7 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15 + NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 N(0) 7.992e-08 N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 @@ -3452,7 +3429,6 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.985e-02 Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0) O(0) 1.998e-07 O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 Zn 6.248e-05 @@ -3565,7 +3541,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -2.288e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 + Iterations = 26 Total H = 1.110126e+02 Total O = 5.580630e+01 @@ -3580,19 +3556,18 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.15 + NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 -N(0) 5.759e-08 - N2 2.879e-08 2.947e-08 -7.541 -7.531 0.010 29.29 -N(3) 1.250e-12 - NO2- 1.250e-12 9.414e-13 -11.903 -12.026 -0.123 25.24 +N(0) 5.752e-08 + N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29 +N(3) 1.249e-12 + NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.988e-02 Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 - NaOH 2.444e-18 2.501e-18 -17.612 -17.602 0.010 (0) -O(0) 1.437e-07 - O2 7.186e-08 7.353e-08 -7.144 -7.134 0.010 30.40 +O(0) 1.438e-07 + O2 7.189e-08 7.357e-08 -7.143 -7.133 0.010 30.40 Zn 4.944e-05 Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68 ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0) @@ -3607,8 +3582,8 @@ Zn 4.944e-05 Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.52 -42.62 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.35 -7.53 -3.18 N2 - NH3(g) -58.48 -56.68 1.80 NH3 + N2(g) -4.36 -7.53 -3.18 N2 + NH3(g) -58.48 -56.69 1.80 NH3 O2(g) -4.24 -7.13 -2.89 O2 Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 @@ -3691,7 +3666,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance - pe = 11.952 Adjusted to redox equilibrium + pe = 11.951 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -3718,19 +3693,18 @@ Hfo_w H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42 -N(0) 4.139e-08 - N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29 -N(3) 1.473e-12 - NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42 +N(0) 4.165e-08 + N2 2.082e-08 2.131e-08 -7.681 -7.671 0.010 29.29 +N(3) 1.474e-12 + NO2- 1.474e-12 1.111e-12 -11.831 -11.954 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.991e-02 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 4.348e-18 4.449e-18 -17.362 -17.352 0.010 (0) -O(0) 1.035e-07 - O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40 +O(0) 1.032e-07 + O2 5.162e-08 5.282e-08 -7.287 -7.277 0.010 30.40 Zn 3.752e-05 Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68 ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0) @@ -3866,9 +3840,8 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.993e-02 Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09 - NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0) -O(0) 7.447e-08 - O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40 +O(0) 7.448e-08 + O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 Zn 2.762e-05 Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68 ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) diff --git a/phreeqc3-examples/ex8.sel b/phreeqc3-examples/ex8.sel index 0ddfff4f..3583b15a 100644 --- a/phreeqc3-examples/ex8.sel +++ b/phreeqc3-examples/ex8.sel @@ -1,5 +1,5 @@ sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ - 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-08 1.3174e-11 3.1450e-10 + 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.05616 9.9667e-08 1.3174e-11 3.1450e-10 6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10 7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09 diff --git a/phreeqc3-examples/ex9.out b/phreeqc3-examples/ex9.out index 349afdd3..bbae3a73 100644 --- a/phreeqc3-examples/ex9.out +++ b/phreeqc3-examples/ex9.out @@ -9,6 +9,7 @@ Reading data base. SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES + GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES @@ -214,7 +215,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 9.106e-20 9.128e-20 -19.041 -19.040 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -280,7 +280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.298e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.244e-16 + Electrical balance (eq) = 8.209e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 (195 overall) Total H = 1.110124e+02 @@ -320,7 +320,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 1.010e-20 1.012e-20 -19.996 -19.995 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -381,7 +380,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.041e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.307e-16 + Electrical balance (eq) = 8.134e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 @@ -421,7 +420,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 5.838e-21 5.852e-21 -20.234 -20.233 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -482,7 +480,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.670e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 9.165e-16 + Electrical balance (eq) = 9.043e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 @@ -522,7 +520,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 3.029e-21 3.036e-21 -20.519 -20.518 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -583,7 +580,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.641e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.899e-15 + Electrical balance (eq) = 6.887e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 @@ -623,7 +620,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 1.921e-21 1.926e-21 -20.716 -20.715 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -684,7 +680,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.533e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.912e-15 + Electrical balance (eq) = 6.899e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -724,7 +720,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 1.426e-21 1.430e-21 -20.846 -20.845 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -785,7 +780,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.960e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.927e-15 + Electrical balance (eq) = 6.911e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -825,7 +820,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 1.076e-21 1.079e-21 -20.968 -20.967 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -886,7 +880,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.244e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.924e-15 + Electrical balance (eq) = 6.909e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -926,7 +920,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 8.626e-22 8.647e-22 -21.064 -21.063 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -987,7 +980,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.556e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.927e-15 + Electrical balance (eq) = 6.909e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -1027,7 +1020,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 6.933e-22 6.949e-22 -21.159 -21.158 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1088,7 +1080,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.774e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.316e-14 + Electrical balance (eq) = 5.315e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1128,7 +1120,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 6.109e-22 6.124e-22 -21.214 -21.213 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1189,7 +1180,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.946e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.627e-14 + Electrical balance (eq) = 5.625e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1229,7 +1220,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 5.589e-22 5.602e-22 -21.253 -21.252 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 @@ -1290,7 +1280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.091e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.669e-14 + Electrical balance (eq) = 5.667e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1330,7 +1320,6 @@ H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 - NaOH 5.218e-22 5.230e-22 -21.283 -21.281 0.001 (0) O(0) 5.465e-04 O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 diff --git a/phreeqc3-examples/examples_pc/ex1.out b/phreeqc3-examples/examples_pc/ex1.out deleted file mode 100644 index 6f36c1f3..00000000 --- a/phreeqc3-examples/examples_pc/ex1.out +++ /dev/null @@ -1,331 +0,0 @@ - Input file: ..\examples\ex1 - Output file: ex1.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 1.--Add uranium and speciate seawater. - SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) - units ppm - pH 8.22 - pe 8.451 - density 1.023 - temp 25.0 - redox O(0)/O(-2) - Ca 412.3 - Mg 1291.8 - Na 10768.0 - K 399.1 - Fe 0.002 - Mn 0.0002 pe - Si 4.28 - Cl 19353.0 - Alkalinity 141.682 as HCO3 - S(6) 2712.0 - N(5) 0.29 gfw 62.0 - N(-3) 0.03 as NH4 - U 3.3 ppb N(5)/N(-3) - O(0) 1.0 O2(g) -0.7 - SOLUTION_MASTER_SPECIES - U U+4 0.0 238.0290 238.0290 - U(4) U+4 0.0 238.0290 - U(5) UO2+ 0.0 238.0290 - U(6) UO2+2 0.0 238.0290 - SOLUTION_SPECIES - U+4 = U+4 - log_k 0.0 - U+4 + 4 H2O = U(OH)4 + 4 H+ - log_k -8.538 - delta_h 24.760 kcal - U+4 + 5 H2O = U(OH)5- + 5 H+ - log_k -13.147 - delta_h 27.580 kcal - U+4 + 2 H2O = UO2+ + 4 H+ + e- - log_k -6.432 - delta_h 31.130 kcal - U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e- - log_k -9.217 - delta_h 34.430 kcal - UO2+2 + H2O = UO2OH+ + H+ - log_k -5.782 - delta_h 11.015 kcal - 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.626 - delta_h -36.04 kcal - 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.641 - delta_h -44.27 kcal - UO2+2 + CO3-2 = UO2CO3 - log_k 10.064 - delta_h 0.84 kcal - UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 16.977 - delta_h 3.48 kcal - UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.397 - delta_h -8.78 kcal - PHASES - Uraninite - UO2 + 4 H+ = U+4 + 2 H2O - log_k -3.490 - delta_h -18.630 kcal - END ------ -TITLE ------ - - Example 1.--Add uranium and speciate seawater. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 2.406e-003 2.406e-003 - Ca 1.066e-002 1.066e-002 - Cl 5.657e-001 5.657e-001 - Fe 3.711e-008 3.711e-008 - K 1.058e-002 1.058e-002 - Mg 5.507e-002 5.507e-002 - Mn 3.773e-009 3.773e-009 - N(-3) 1.724e-006 1.724e-006 - N(5) 4.847e-006 4.847e-006 - Na 4.854e-001 4.854e-001 - O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g) - S(6) 2.926e-002 2.926e-002 - Si 7.382e-005 7.382e-005 - U 1.437e-008 1.437e-008 - -----------------------------Description of solution---------------------------- - - pH = 8.220 - pe = 8.451 - Specific Conductance (uS/cm, 25 oC) = 53257 - Density (g/cm3) = 1.02327 - Volume (L) = 1.01473 - Activity of water = 0.981 - Ionic strength = 6.745e-001 - Mass of water (kg) = 1.000e+000 - Total carbon (mol/kg) = 2.257e-003 - Total CO2 (mol/kg) = 2.257e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.936e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 - Iterations = 7 - Total H = 1.110149e+002 - Total O = 5.563077e+001 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - N(-3)/N(5) 4.6750 0.2766 - O(-2)/O(0) 12.4062 0.7339 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07 -C(4) 2.257e-003 - HCO3- 1.238e-003 8.359e-004 -2.907 -3.078 -0.170 27.87 - NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41 - MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09 - CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 - CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.34 - CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 - NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77 - CO2 9.887e-006 1.155e-005 -5.005 -4.937 0.067 30.26 - UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0) - UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0) - MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0) - MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0) - UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0) - FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0) - FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0) -Ca 1.066e-002 - Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.70 - CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 - CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 - CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 - CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0) - CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) -Cl 5.657e-001 - Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79 - MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01 - MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0) - MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0) - FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0) - FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0) - FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0) - FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0) -Fe(2) 6.437e-019 - Fe+2 4.891e-019 1.121e-019 -18.311 -18.950 -0.640 -20.66 - FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0) - FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0) - FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0) - FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0) - FeOH+ 8.697e-021 5.768e-021 -20.061 -20.239 -0.178 (0) - Fe(OH)2 6.840e-024 7.989e-024 -23.165 -23.097 0.067 (0) - Fe(OH)3- 7.283e-026 4.830e-026 -25.138 -25.316 -0.178 (0) - FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0) -Fe(3) 3.711e-008 - Fe(OH)3 2.771e-008 3.237e-008 -7.557 -7.490 0.067 (0) - Fe(OH)4- 7.114e-009 4.804e-009 -8.148 -8.318 -0.170 (0) - Fe(OH)2+ 2.286e-009 1.544e-009 -8.641 -8.811 -0.170 (0) - FeOH+2 1.481e-013 2.865e-014 -12.830 -13.543 -0.713 (0) - FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0) - FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0) - FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0) - Fe+3 3.431e-019 2.727e-020 -18.465 -19.564 -1.100 (0) - Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0) - FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0) - Fe2(OH)2+4 2.360e-024 2.210e-026 -23.627 -25.656 -2.029 (0) - FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0) - Fe3(OH)4+5 1.054e-029 7.129e-033 -28.977 -32.147 -3.170 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067 28.61 -K 1.058e-002 - K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66 - KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) -Mg 5.507e-002 - Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41 - MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 - MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09 - MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0) -Mn(2) 3.773e-009 - Mn+2 2.127e-009 4.875e-010 -8.672 -9.312 -0.640 -15.99 - MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01 - MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0) - MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99 - MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0) - MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0) - MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0) - MnOH+ 3.074e-012 2.039e-012 -11.512 -11.691 -0.178 (0) - Mn(OH)3- 5.020e-020 3.329e-020 -19.299 -19.478 -0.178 (0) - Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0) -Mn(3) 5.354e-026 - Mn+3 5.354e-026 4.255e-027 -25.271 -26.371 -1.100 (0) -N(-3) 1.724e-006 - NH4+ 1.610e-006 9.049e-007 -5.793 -6.043 -0.250 18.44 - NH3 7.327e-008 8.558e-008 -7.135 -7.068 0.067 24.46 - NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0) -N(5) 4.847e-006 - NO3- 4.847e-006 2.845e-006 -5.314 -5.546 -0.232 30.32 - Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0) -Na 4.854e-001 - Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58 - NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 - NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41 - NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77 - NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0) -O(0) 4.377e-004 - O2 2.188e-004 2.556e-004 -3.660 -3.592 0.067 30.40 -S(6) 2.926e-002 - SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99 - MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 - NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 - CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 - KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) - NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0) - HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96 - MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99 - CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) - FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0) - Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0) - FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0) - FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0) - FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0) -Si 7.382e-005 - H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0) -U(4) 1.830e-021 - U(OH)5- 1.830e-021 1.367e-021 -20.738 -20.864 -0.127 (0) - U(OH)4 2.922e-025 3.413e-025 -24.534 -24.467 0.067 (0) - U+4 0.000e+000 0.000e+000 -46.746 -48.775 -2.029 (0) -U(5) 2.871e-018 - UO2+ 2.871e-018 2.144e-018 -17.542 -17.669 -0.127 (0) -U(6) 1.437e-008 - UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0) - UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0) - UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0) - UO2OH+ 5.991e-014 4.474e-014 -13.222 -13.349 -0.127 (0) - UO2+2 5.350e-016 1.664e-016 -15.272 -15.779 -0.507 (0) - (UO2)2(OH)2+2 5.579e-021 1.736e-021 -20.253 -20.761 -0.507 (0) - (UO2)3(OH)5+ 1.610e-022 1.203e-022 -21.793 -21.920 -0.127 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.92 -5.20 -4.28 CaSO4 - Aragonite 0.53 -7.80 -8.34 CaCO3 - Calcite 0.68 -7.80 -8.48 CaCO3 - Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.48 -4.94 -1.46 CO2 - Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 - Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 - Goethite 6.08 5.08 -1.00 FeOOH - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O - H2(g) -41.30 -44.40 -3.10 H2 - H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.48 -0.91 1.57 NaCl - Hausmannite 1.57 62.60 61.03 Mn3O4 - Hematite 14.17 10.17 -4.01 Fe2O3 - Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6 - Manganite 2.40 27.74 25.34 MnOOH - Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O - NH3(g) -8.86 -7.07 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - Pyrochroite -8.09 7.11 15.20 Mn(OH)2 - Pyrolusite 6.97 48.35 41.38 MnO2:H2O - Quartz -0.09 -4.07 -3.98 SiO2 - Rhodochrosite -3.37 -14.50 -11.13 MnCO3 - Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O - Siderite -13.25 -24.14 -10.89 FeCO3 - SiO2(a) -1.35 -4.07 -2.71 SiO2 - Sylvite -3.54 -2.64 0.90 KCl - Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 - Uraninite -12.42 -15.91 -3.49 UO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.521 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex10.out b/phreeqc3-examples/examples_pc/ex10.out deleted file mode 100644 index 36f8b2bc..00000000 --- a/phreeqc3-examples/examples_pc/ex10.out +++ /dev/null @@ -1,8418 +0,0 @@ - Input file: ..\examples\ex10 - Output file: ex10.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 10.--Solid solution of strontianite and aragonite. - PHASES - Strontianite - SrCO3 = CO3-2 + Sr+2 - log_k -9.271 - Aragonite - CaCO3 = CO3-2 + Ca+2 - log_k -8.336 - END ------ -TITLE ------ - - Example 10.--Solid solution of strontianite and aragonite. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLID_SOLUTIONS 1 - Ca(x)Sr(1-x)CO3 - comp1 Aragonite 0 - comp2 Strontianite 0 - gugg_nondimensional 3.43 -1.82 - END ---------------------------------------------- -Description of Solid Solution Ca(x)Sr(1-x)CO3 ---------------------------------------------- - - Temperature: 298.15 kelvin - A0 (dimensionless): 3.43 - A1 (dimensionless): -1.82 - A0 (kJ/mol): 8.50307 - A1 (kJ/mol): -4.51183 - - Critical mole-fraction of component 2: 0.297625 - Critical temperature: 703.036 kelvin - -(The critical temperature calculation assumes that the Guggenheim model -defined at 298.15 kelvin is valid at the critical temperature.) - - - Spinodal-gap mole fractions, component 2: 0.0654427 0.619798 - Miscibility-gap fractions, component 2: 0.0048032 0.857863 - - Eutectic Point Calculations - - Aqueous activity ratio (comp2/comp1): 0.0981043 - Log aqueous activity ratio (comp2/comp1): -1.00831 - Aqueous activity fraction of component 2: 0.0893397 - Log IAP (component 2): -9.34631 - Log IAP (component 1): -8.338 - Log Sum Pi: -8.29736 - -Local minimum in the solidus curve coresponding to a maximum -in the minimum stoichiometric saturation curve. - - Solid mole fraction of component 2: 0.198353 - Log IAP (component 2): -8.91133 - Log IAP (component 1): -8.30479 - Log Sum Pi: -8.20877 ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - SOLUTION 1 - units mmol/kgw - pH 5.93 charge - Ca 3.932 - C 7.864 - EQUILIBRIUM_PHASES 1 - CO2(g) -0.01265 10 - Aragonite - SAVE solution 1 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.864e-003 7.864e-003 - Ca 3.932e-003 3.932e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.969 Charge balance - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 677 - Density (g/cm3) = 0.99755 - Volume (L) = 1.00347 - Activity of water = 1.000 - Ionic strength = 1.105e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.864e-003 - Total CO2 (mol/kg) = 7.864e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 9.333e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110200e+002 - Total O = 5.552965e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.051e-006 9.415e-007 -5.978 -6.026 -0.048 -4.03 - H+ 1.181e-008 1.075e-008 -7.928 -7.969 -0.041 0.00 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -75.157 -75.156 0.001 32.22 -C(4) 7.864e-003 - HCO3- 7.326e-003 6.602e-003 -2.135 -2.180 -0.045 24.70 - CaHCO3+ 2.211e-004 1.996e-004 -3.655 -3.700 -0.044 9.73 - CO2 1.592e-004 1.596e-004 -3.798 -3.797 0.001 30.26 - CaCO3 1.144e-004 1.147e-004 -3.942 -3.940 0.001 -14.60 - CO3-2 4.368e-005 2.880e-005 -4.360 -4.541 -0.181 -4.08 -Ca 3.932e-003 - Ca+2 3.596e-003 2.370e-003 -2.444 -2.625 -0.181 -17.91 - CaHCO3+ 2.211e-004 1.996e-004 -3.655 -3.700 -0.044 9.73 - CaCO3 1.144e-004 1.147e-004 -3.942 -3.940 0.001 -14.60 - CaOH+ 4.076e-008 3.659e-008 -7.390 -7.437 -0.047 (0) -H(0) 1.632e-027 - H2 8.158e-028 8.178e-028 -27.088 -27.087 0.001 28.61 -O(0) 1.243e-038 - O2 6.214e-039 6.230e-039 -38.207 -38.205 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite 1.17 -7.17 -8.34 CaCO3 - Calcite 1.31 -7.17 -8.48 CaCO3 - CH4(g) -72.31 -75.16 -2.84 CH4 - CO2(g) -2.34 -3.80 -1.46 CO2 - H2(g) -23.99 -27.09 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.31 -38.21 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Aragonite 0.00 -8.34 -8.34 1.000e+001 9.993e+000 -6.659e-003 -CO2(g) -0.01 -1.48 -1.46 1.000e+001 9.960e+000 -3.990e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.443e-002 5.443e-002 - Ca 1.059e-002 1.059e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.059 Charge balance - pe = 11.993 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1702 - Density (g/cm3) = 0.99887 - Volume (L) = 1.00686 - Activity of water = 0.999 - Ionic strength = 2.921e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 2.118e-002 - Total CO2 (mol/kg) = 5.443e-002 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.696e-011 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 10 - Total H = 1.110200e+002 - Total O = 5.562944e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.966e-007 8.722e-007 -6.001 -6.059 -0.058 0.00 - OH- 1.371e-008 1.159e-008 -7.863 -7.936 -0.073 -3.95 - H2O 5.551e+001 9.989e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.508 -121.505 0.003 32.22 -C(4) 5.443e-002 - CO2 3.326e-002 3.348e-002 -1.478 -1.475 0.003 30.26 - HCO3- 1.989e-002 1.705e-002 -1.701 -1.768 -0.067 24.83 - CaHCO3+ 1.272e-003 1.095e-003 -2.896 -2.961 -0.065 9.77 - CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 -14.60 - CO3-2 1.698e-006 9.170e-007 -5.770 -6.038 -0.268 -3.80 -Ca 1.059e-002 - Ca+2 9.313e-003 5.031e-003 -2.031 -2.298 -0.267 -17.74 - CaHCO3+ 1.272e-003 1.095e-003 -2.896 -2.961 -0.065 9.77 - CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 -14.60 - CaOH+ 1.123e-009 9.562e-010 -8.949 -9.019 -0.070 (0) -H(0) 1.104e-039 - H2 5.519e-040 5.556e-040 -39.258 -39.255 0.003 28.61 -O(0) 2.677e-014 - O2 1.339e-014 1.348e-014 -13.873 -13.870 0.003 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite 0.00 -8.34 -8.34 CaCO3 - Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -118.66 -121.50 -2.84 CH4 - CO2(g) -0.01 -1.48 -1.46 CO2 Pressure 1.0 atm, phi 0.995. - H2(g) -36.15 -39.26 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -10.98 -13.87 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - USE solution 1 - USE solid_solution 1 - REACTION 1 - SrCO3 1.0 - .005 in 500 steps - PRINT - reset false - user_print true - USER_PRINT - start - 10 sum = (S_S("Strontianite") + S_S("Aragonite")) - 20 if sum = 0 THEN GOTO 110 - 30 xb = S_S("Strontianite")/sum - 40 xc = S_S("Aragonite")/sum - 50 PRINT "Simulation number: ", SIM_NO - 60 PRINT "Reaction step number: ", STEP_NO - 70 PRINT "SrCO3 added: ", RXN - 80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) - 90 PRINT "XAragonite: ", xc - 100 PRINT "XStrontianite: ", xb - 110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr")) - 120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr")) - 130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3") - 140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3") - end - SELECTED_OUTPUT - file ex10.sel - reset false - reaction true - USER_PUNCH - heading lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront - start - 10 sum = (S_S("Strontianite") + S_S("Aragonite")) - 20 if sum = 0 THEN GOTO 60 - 30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite")) - 40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite")) - 50 REM Sigma Pi - 60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) - 70 PUNCH xc # Mole fraction aragonite - 80 PUNCH xb # Mole fraction strontianite - 90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium - 100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium - 110 x1 = MISC1("Ca(x)Sr(1-x)CO3") - 120 x2 = MISC2("Ca(x)Sr(1-x)CO3") - 130 if (xb < x1 OR xb > x2) THEN GOTO 250 - 140 nc = S_S("Aragonite") - 150 nb = S_S("Strontianite") - 160 mol2 = ((x1 - 1)/x1)*nb + nc - 170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2)) - 180 mol1 = (nb - mol2*x2)/x1 - 190 REM # Moles of misc. end members if in gap - 200 PUNCH mol1 - 210 PUNCH mol2 - 220 GOTO 300 - 250 REM # Moles of misc. end members if not in gap - 260 PUNCH 1e-10 - 270 PUNCH 1e-10 - 300 PUNCH S_S("Aragonite") # Moles aragonite - 310 PUNCH S_S("Strontianite") # Moles Strontianite - end - USER_GRAPH Example 10 - -headings x_Aragonite x_Srontianite - -chart_title "Aragonite-Strontianite Solid Solution" - -axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)" - -axis_scale x_axis -5 1 1 1 - -axis_scale y_axis -5 0.1 1 1 - -connect_simulations true - -start - 10 sum = (S_S("Strontianite") + S_S("Aragonite")) - 20 IF sum = 0 THEN GOTO 70 - 30 xb = S_S("Strontianite")/ sum - 40 xc = S_S("Aragonite")/ sum - 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0 - 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0 - 70 rem - -end - END -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 1 -SrCO3 added: 1.0000e-005 -Log Sigma pi: -8.3356e+000 -XAragonite: 9.9996e-001 -XStrontianite: 4.1861e-005 -XCa: 9.9906e-001 -XSr: 9.4386e-004 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 2 -SrCO3 added: 2.0000e-005 -Log Sigma pi: -8.3352e+000 -XAragonite: 9.9992e-001 -XStrontianite: 8.3830e-005 -XCa: 9.9811e-001 -XSr: 1.8871e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 3 -SrCO3 added: 3.0000e-005 -Log Sigma pi: -8.3348e+000 -XAragonite: 9.9987e-001 -XStrontianite: 1.2591e-004 -XCa: 9.9717e-001 -XSr: 2.8296e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 4 -SrCO3 added: 4.0000e-005 -Log Sigma pi: -8.3345e+000 -XAragonite: 9.9983e-001 -XStrontianite: 1.6809e-004 -XCa: 9.9623e-001 -XSr: 3.7714e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 5 -SrCO3 added: 5.0000e-005 -Log Sigma pi: -8.3341e+000 -XAragonite: 9.9979e-001 -XStrontianite: 2.1039e-004 -XCa: 9.9529e-001 -XSr: 4.7126e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 6 -SrCO3 added: 6.0000e-005 -Log Sigma pi: -8.3337e+000 -XAragonite: 9.9975e-001 -XStrontianite: 2.5279e-004 -XCa: 9.9435e-001 -XSr: 5.6532e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 7 -SrCO3 added: 7.0000e-005 -Log Sigma pi: -8.3333e+000 -XAragonite: 9.9970e-001 -XStrontianite: 2.9531e-004 -XCa: 9.9341e-001 -XSr: 6.5930e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 8 -SrCO3 added: 8.0000e-005 -Log Sigma pi: -8.3329e+000 -XAragonite: 9.9966e-001 -XStrontianite: 3.3794e-004 -XCa: 9.9247e-001 -XSr: 7.5322e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 9 -SrCO3 added: 9.0000e-005 -Log Sigma pi: -8.3325e+000 -XAragonite: 9.9962e-001 -XStrontianite: 3.8068e-004 -XCa: 9.9153e-001 -XSr: 8.4707e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 10 -SrCO3 added: 1.0000e-004 -Log Sigma pi: -8.3322e+000 -XAragonite: 9.9958e-001 -XStrontianite: 4.2353e-004 -XCa: 9.9059e-001 -XSr: 9.4086e-003 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 11 -SrCO3 added: 1.1000e-004 -Log Sigma pi: -8.3318e+000 -XAragonite: 9.9953e-001 -XStrontianite: 4.6649e-004 -XCa: 9.8965e-001 -XSr: 1.0346e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 12 -SrCO3 added: 1.2000e-004 -Log Sigma pi: -8.3314e+000 -XAragonite: 9.9949e-001 -XStrontianite: 5.0956e-004 -XCa: 9.8872e-001 -XSr: 1.1282e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 13 -SrCO3 added: 1.3000e-004 -Log Sigma pi: -8.3310e+000 -XAragonite: 9.9945e-001 -XStrontianite: 5.5275e-004 -XCa: 9.8778e-001 -XSr: 1.2218e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 14 -SrCO3 added: 1.4000e-004 -Log Sigma pi: -8.3306e+000 -XAragonite: 9.9940e-001 -XStrontianite: 5.9605e-004 -XCa: 9.8685e-001 -XSr: 1.3153e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 15 -SrCO3 added: 1.5000e-004 -Log Sigma pi: -8.3302e+000 -XAragonite: 9.9936e-001 -XStrontianite: 6.3947e-004 -XCa: 9.8591e-001 -XSr: 1.4088e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 16 -SrCO3 added: 1.6000e-004 -Log Sigma pi: -8.3299e+000 -XAragonite: 9.9932e-001 -XStrontianite: 6.8300e-004 -XCa: 9.8498e-001 -XSr: 1.5022e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 17 -SrCO3 added: 1.7000e-004 -Log Sigma pi: -8.3295e+000 -XAragonite: 9.9927e-001 -XStrontianite: 7.2664e-004 -XCa: 9.8405e-001 -XSr: 1.5955e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 18 -SrCO3 added: 1.8000e-004 -Log Sigma pi: -8.3291e+000 -XAragonite: 9.9923e-001 -XStrontianite: 7.7041e-004 -XCa: 9.8311e-001 -XSr: 1.6887e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 19 -SrCO3 added: 1.9000e-004 -Log Sigma pi: -8.3287e+000 -XAragonite: 9.9919e-001 -XStrontianite: 8.1428e-004 -XCa: 9.8218e-001 -XSr: 1.7819e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 20 -SrCO3 added: 2.0000e-004 -Log Sigma pi: -8.3283e+000 -XAragonite: 9.9914e-001 -XStrontianite: 8.5828e-004 -XCa: 9.8125e-001 -XSr: 1.8750e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 21 -SrCO3 added: 2.1000e-004 -Log Sigma pi: -8.3279e+000 -XAragonite: 9.9910e-001 -XStrontianite: 9.0239e-004 -XCa: 9.8032e-001 -XSr: 1.9681e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 22 -SrCO3 added: 2.2000e-004 -Log Sigma pi: -8.3275e+000 -XAragonite: 9.9905e-001 -XStrontianite: 9.4662e-004 -XCa: 9.7939e-001 -XSr: 2.0611e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 23 -SrCO3 added: 2.3000e-004 -Log Sigma pi: -8.3272e+000 -XAragonite: 9.9901e-001 -XStrontianite: 9.9096e-004 -XCa: 9.7846e-001 -XSr: 2.1540e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 24 -SrCO3 added: 2.4000e-004 -Log Sigma pi: -8.3268e+000 -XAragonite: 9.9896e-001 -XStrontianite: 1.0354e-003 -XCa: 9.7753e-001 -XSr: 2.2468e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 25 -SrCO3 added: 2.5000e-004 -Log Sigma pi: -8.3264e+000 -XAragonite: 9.9892e-001 -XStrontianite: 1.0800e-003 -XCa: 9.7660e-001 -XSr: 2.3396e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 26 -SrCO3 added: 2.6000e-004 -Log Sigma pi: -8.3260e+000 -XAragonite: 9.9888e-001 -XStrontianite: 1.1247e-003 -XCa: 9.7568e-001 -XSr: 2.4323e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 27 -SrCO3 added: 2.7000e-004 -Log Sigma pi: -8.3256e+000 -XAragonite: 9.9883e-001 -XStrontianite: 1.1695e-003 -XCa: 9.7475e-001 -XSr: 2.5250e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 28 -SrCO3 added: 2.8000e-004 -Log Sigma pi: -8.3252e+000 -XAragonite: 9.9879e-001 -XStrontianite: 1.2145e-003 -XCa: 9.7382e-001 -XSr: 2.6176e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 29 -SrCO3 added: 2.9000e-004 -Log Sigma pi: -8.3248e+000 -XAragonite: 9.9874e-001 -XStrontianite: 1.2596e-003 -XCa: 9.7290e-001 -XSr: 2.7101e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 30 -SrCO3 added: 3.0000e-004 -Log Sigma pi: -8.3245e+000 -XAragonite: 9.9870e-001 -XStrontianite: 1.3047e-003 -XCa: 9.7197e-001 -XSr: 2.8025e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 31 -SrCO3 added: 3.1000e-004 -Log Sigma pi: -8.3241e+000 -XAragonite: 9.9865e-001 -XStrontianite: 1.3501e-003 -XCa: 9.7105e-001 -XSr: 2.8949e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 32 -SrCO3 added: 3.2000e-004 -Log Sigma pi: -8.3237e+000 -XAragonite: 9.9860e-001 -XStrontianite: 1.3955e-003 -XCa: 9.7013e-001 -XSr: 2.9872e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 33 -SrCO3 added: 3.3000e-004 -Log Sigma pi: -8.3233e+000 -XAragonite: 9.9856e-001 -XStrontianite: 1.4410e-003 -XCa: 9.6921e-001 -XSr: 3.0795e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 34 -SrCO3 added: 3.4000e-004 -Log Sigma pi: -8.3229e+000 -XAragonite: 9.9851e-001 -XStrontianite: 1.4867e-003 -XCa: 9.6828e-001 -XSr: 3.1717e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 35 -SrCO3 added: 3.5000e-004 -Log Sigma pi: -8.3225e+000 -XAragonite: 9.9847e-001 -XStrontianite: 1.5325e-003 -XCa: 9.6736e-001 -XSr: 3.2638e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 36 -SrCO3 added: 3.6000e-004 -Log Sigma pi: -8.3221e+000 -XAragonite: 9.9842e-001 -XStrontianite: 1.5785e-003 -XCa: 9.6644e-001 -XSr: 3.3558e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 37 -SrCO3 added: 3.7000e-004 -Log Sigma pi: -8.3218e+000 -XAragonite: 9.9838e-001 -XStrontianite: 1.6245e-003 -XCa: 9.6552e-001 -XSr: 3.4478e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 38 -SrCO3 added: 3.8000e-004 -Log Sigma pi: -8.3214e+000 -XAragonite: 9.9833e-001 -XStrontianite: 1.6707e-003 -XCa: 9.6460e-001 -XSr: 3.5397e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 39 -SrCO3 added: 3.9000e-004 -Log Sigma pi: -8.3210e+000 -XAragonite: 9.9828e-001 -XStrontianite: 1.7170e-003 -XCa: 9.6368e-001 -XSr: 3.6316e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 40 -SrCO3 added: 4.0000e-004 -Log Sigma pi: -8.3206e+000 -XAragonite: 9.9824e-001 -XStrontianite: 1.7634e-003 -XCa: 9.6277e-001 -XSr: 3.7234e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 41 -SrCO3 added: 4.1000e-004 -Log Sigma pi: -8.3202e+000 -XAragonite: 9.9819e-001 -XStrontianite: 1.8100e-003 -XCa: 9.6185e-001 -XSr: 3.8151e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 42 -SrCO3 added: 4.2000e-004 -Log Sigma pi: -8.3198e+000 -XAragonite: 9.9814e-001 -XStrontianite: 1.8567e-003 -XCa: 9.6093e-001 -XSr: 3.9067e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 43 -SrCO3 added: 4.3000e-004 -Log Sigma pi: -8.3194e+000 -XAragonite: 9.9810e-001 -XStrontianite: 1.9035e-003 -XCa: 9.6002e-001 -XSr: 3.9983e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 44 -SrCO3 added: 4.4000e-004 -Log Sigma pi: -8.3191e+000 -XAragonite: 9.9805e-001 -XStrontianite: 1.9505e-003 -XCa: 9.5910e-001 -XSr: 4.0898e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 45 -SrCO3 added: 4.5000e-004 -Log Sigma pi: -8.3187e+000 -XAragonite: 9.9800e-001 -XStrontianite: 1.9975e-003 -XCa: 9.5819e-001 -XSr: 4.1813e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 46 -SrCO3 added: 4.6000e-004 -Log Sigma pi: -8.3183e+000 -XAragonite: 9.9796e-001 -XStrontianite: 2.0448e-003 -XCa: 9.5727e-001 -XSr: 4.2727e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 47 -SrCO3 added: 4.7000e-004 -Log Sigma pi: -8.3179e+000 -XAragonite: 9.9791e-001 -XStrontianite: 2.0921e-003 -XCa: 9.5636e-001 -XSr: 4.3640e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 48 -SrCO3 added: 4.8000e-004 -Log Sigma pi: -8.3175e+000 -XAragonite: 9.9786e-001 -XStrontianite: 2.1396e-003 -XCa: 9.5545e-001 -XSr: 4.4552e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 49 -SrCO3 added: 4.9000e-004 -Log Sigma pi: -8.3171e+000 -XAragonite: 9.9781e-001 -XStrontianite: 2.1872e-003 -XCa: 9.5454e-001 -XSr: 4.5464e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 50 -SrCO3 added: 5.0000e-004 -Log Sigma pi: -8.3167e+000 -XAragonite: 9.9777e-001 -XStrontianite: 2.2349e-003 -XCa: 9.5362e-001 -XSr: 4.6375e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 51 -SrCO3 added: 5.1000e-004 -Log Sigma pi: -8.3164e+000 -XAragonite: 9.9772e-001 -XStrontianite: 2.2828e-003 -XCa: 9.5271e-001 -XSr: 4.7286e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 52 -SrCO3 added: 5.2000e-004 -Log Sigma pi: -8.3160e+000 -XAragonite: 9.9767e-001 -XStrontianite: 2.3308e-003 -XCa: 9.5180e-001 -XSr: 4.8196e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 53 -SrCO3 added: 5.3000e-004 -Log Sigma pi: -8.3156e+000 -XAragonite: 9.9762e-001 -XStrontianite: 2.3790e-003 -XCa: 9.5090e-001 -XSr: 4.9105e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 54 -SrCO3 added: 5.4000e-004 -Log Sigma pi: -8.3152e+000 -XAragonite: 9.9757e-001 -XStrontianite: 2.4272e-003 -XCa: 9.4999e-001 -XSr: 5.0013e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 55 -SrCO3 added: 5.5000e-004 -Log Sigma pi: -8.3148e+000 -XAragonite: 9.9752e-001 -XStrontianite: 2.4756e-003 -XCa: 9.4908e-001 -XSr: 5.0921e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 56 -SrCO3 added: 5.6000e-004 -Log Sigma pi: -8.3144e+000 -XAragonite: 9.9748e-001 -XStrontianite: 2.5242e-003 -XCa: 9.4817e-001 -XSr: 5.1828e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 57 -SrCO3 added: 5.7000e-004 -Log Sigma pi: -8.3140e+000 -XAragonite: 9.9743e-001 -XStrontianite: 2.5729e-003 -XCa: 9.4727e-001 -XSr: 5.2735e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 58 -SrCO3 added: 5.8000e-004 -Log Sigma pi: -8.3136e+000 -XAragonite: 9.9738e-001 -XStrontianite: 2.6217e-003 -XCa: 9.4636e-001 -XSr: 5.3641e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 59 -SrCO3 added: 5.9000e-004 -Log Sigma pi: -8.3133e+000 -XAragonite: 9.9733e-001 -XStrontianite: 2.6707e-003 -XCa: 9.4545e-001 -XSr: 5.4546e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 60 -SrCO3 added: 6.0000e-004 -Log Sigma pi: -8.3129e+000 -XAragonite: 9.9728e-001 -XStrontianite: 2.7198e-003 -XCa: 9.4455e-001 -XSr: 5.5450e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 61 -SrCO3 added: 6.1000e-004 -Log Sigma pi: -8.3125e+000 -XAragonite: 9.9723e-001 -XStrontianite: 2.7690e-003 -XCa: 9.4365e-001 -XSr: 5.6354e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 62 -SrCO3 added: 6.2000e-004 -Log Sigma pi: -8.3121e+000 -XAragonite: 9.9718e-001 -XStrontianite: 2.8184e-003 -XCa: 9.4274e-001 -XSr: 5.7257e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 63 -SrCO3 added: 6.3000e-004 -Log Sigma pi: -8.3117e+000 -XAragonite: 9.9713e-001 -XStrontianite: 2.8680e-003 -XCa: 9.4184e-001 -XSr: 5.8160e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 64 -SrCO3 added: 6.4000e-004 -Log Sigma pi: -8.3113e+000 -XAragonite: 9.9708e-001 -XStrontianite: 2.9176e-003 -XCa: 9.4094e-001 -XSr: 5.9062e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 65 -SrCO3 added: 6.5000e-004 -Log Sigma pi: -8.3109e+000 -XAragonite: 9.9703e-001 -XStrontianite: 2.9674e-003 -XCa: 9.4004e-001 -XSr: 5.9963e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 66 -SrCO3 added: 6.6000e-004 -Log Sigma pi: -8.3105e+000 -XAragonite: 9.9698e-001 -XStrontianite: 3.0174e-003 -XCa: 9.3914e-001 -XSr: 6.0863e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 67 -SrCO3 added: 6.7000e-004 -Log Sigma pi: -8.3102e+000 -XAragonite: 9.9693e-001 -XStrontianite: 3.0675e-003 -XCa: 9.3824e-001 -XSr: 6.1763e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 68 -SrCO3 added: 6.8000e-004 -Log Sigma pi: -8.3098e+000 -XAragonite: 9.9688e-001 -XStrontianite: 3.1178e-003 -XCa: 9.3734e-001 -XSr: 6.2662e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 69 -SrCO3 added: 6.9000e-004 -Log Sigma pi: -8.3094e+000 -XAragonite: 9.9683e-001 -XStrontianite: 3.1681e-003 -XCa: 9.3644e-001 -XSr: 6.3561e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 70 -SrCO3 added: 7.0000e-004 -Log Sigma pi: -8.3090e+000 -XAragonite: 9.9678e-001 -XStrontianite: 3.2187e-003 -XCa: 9.3554e-001 -XSr: 6.4459e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 71 -SrCO3 added: 7.1000e-004 -Log Sigma pi: -8.3086e+000 -XAragonite: 9.9673e-001 -XStrontianite: 3.2694e-003 -XCa: 9.3464e-001 -XSr: 6.5356e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 72 -SrCO3 added: 7.2000e-004 -Log Sigma pi: -8.3082e+000 -XAragonite: 9.9668e-001 -XStrontianite: 3.3202e-003 -XCa: 9.3375e-001 -XSr: 6.6253e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 73 -SrCO3 added: 7.3000e-004 -Log Sigma pi: -8.3078e+000 -XAragonite: 9.9663e-001 -XStrontianite: 3.3712e-003 -XCa: 9.3285e-001 -XSr: 6.7148e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 74 -SrCO3 added: 7.4000e-004 -Log Sigma pi: -8.3074e+000 -XAragonite: 9.9658e-001 -XStrontianite: 3.4223e-003 -XCa: 9.3196e-001 -XSr: 6.8044e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 75 -SrCO3 added: 7.5000e-004 -Log Sigma pi: -8.3071e+000 -XAragonite: 9.9653e-001 -XStrontianite: 3.4736e-003 -XCa: 9.3106e-001 -XSr: 6.8938e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 76 -SrCO3 added: 7.6000e-004 -Log Sigma pi: -8.3067e+000 -XAragonite: 9.9647e-001 -XStrontianite: 3.5250e-003 -XCa: 9.3017e-001 -XSr: 6.9832e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 77 -SrCO3 added: 7.7000e-004 -Log Sigma pi: -8.3063e+000 -XAragonite: 9.9642e-001 -XStrontianite: 3.5766e-003 -XCa: 9.2927e-001 -XSr: 7.0725e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 78 -SrCO3 added: 7.8000e-004 -Log Sigma pi: -8.3059e+000 -XAragonite: 9.9637e-001 -XStrontianite: 3.6283e-003 -XCa: 9.2838e-001 -XSr: 7.1618e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 79 -SrCO3 added: 7.9000e-004 -Log Sigma pi: -8.3055e+000 -XAragonite: 9.9632e-001 -XStrontianite: 3.6802e-003 -XCa: 9.2749e-001 -XSr: 7.2510e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 80 -SrCO3 added: 8.0000e-004 -Log Sigma pi: -8.3051e+000 -XAragonite: 9.9627e-001 -XStrontianite: 3.7323e-003 -XCa: 9.2660e-001 -XSr: 7.3401e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 81 -SrCO3 added: 8.1000e-004 -Log Sigma pi: -8.3047e+000 -XAragonite: 9.9622e-001 -XStrontianite: 3.7845e-003 -XCa: 9.2571e-001 -XSr: 7.4291e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 82 -SrCO3 added: 8.2000e-004 -Log Sigma pi: -8.3043e+000 -XAragonite: 9.9616e-001 -XStrontianite: 3.8368e-003 -XCa: 9.2482e-001 -XSr: 7.5181e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 83 -SrCO3 added: 8.3000e-004 -Log Sigma pi: -8.3039e+000 -XAragonite: 9.9611e-001 -XStrontianite: 3.8893e-003 -XCa: 9.2393e-001 -XSr: 7.6070e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 84 -SrCO3 added: 8.4000e-004 -Log Sigma pi: -8.3036e+000 -XAragonite: 9.9606e-001 -XStrontianite: 3.9420e-003 -XCa: 9.2304e-001 -XSr: 7.6959e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 85 -SrCO3 added: 8.5000e-004 -Log Sigma pi: -8.3032e+000 -XAragonite: 9.9601e-001 -XStrontianite: 3.9948e-003 -XCa: 9.2215e-001 -XSr: 7.7847e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 86 -SrCO3 added: 8.6000e-004 -Log Sigma pi: -8.3028e+000 -XAragonite: 9.9595e-001 -XStrontianite: 4.0478e-003 -XCa: 9.2127e-001 -XSr: 7.8734e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 87 -SrCO3 added: 8.7000e-004 -Log Sigma pi: -8.3024e+000 -XAragonite: 9.9590e-001 -XStrontianite: 4.1009e-003 -XCa: 9.2038e-001 -XSr: 7.9621e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 88 -SrCO3 added: 8.8000e-004 -Log Sigma pi: -8.3020e+000 -XAragonite: 9.9585e-001 -XStrontianite: 4.1542e-003 -XCa: 9.1949e-001 -XSr: 8.0506e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 89 -SrCO3 added: 8.9000e-004 -Log Sigma pi: -8.3016e+000 -XAragonite: 9.9579e-001 -XStrontianite: 4.2077e-003 -XCa: 9.1861e-001 -XSr: 8.1392e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 90 -SrCO3 added: 9.0000e-004 -Log Sigma pi: -8.3012e+000 -XAragonite: 9.9574e-001 -XStrontianite: 4.2613e-003 -XCa: 9.1772e-001 -XSr: 8.2276e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 91 -SrCO3 added: 9.1000e-004 -Log Sigma pi: -8.3008e+000 -XAragonite: 9.9568e-001 -XStrontianite: 4.3151e-003 -XCa: 9.1684e-001 -XSr: 8.3160e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 92 -SrCO3 added: 9.2000e-004 -Log Sigma pi: -8.3004e+000 -XAragonite: 9.9563e-001 -XStrontianite: 4.3690e-003 -XCa: 9.1596e-001 -XSr: 8.4043e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 93 -SrCO3 added: 9.3000e-004 -Log Sigma pi: -8.3001e+000 -XAragonite: 9.9558e-001 -XStrontianite: 4.4231e-003 -XCa: 9.1507e-001 -XSr: 8.4926e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 94 -SrCO3 added: 9.4000e-004 -Log Sigma pi: -8.2997e+000 -XAragonite: 9.9552e-001 -XStrontianite: 4.4774e-003 -XCa: 9.1419e-001 -XSr: 8.5808e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 95 -SrCO3 added: 9.5000e-004 -Log Sigma pi: -8.2993e+000 -XAragonite: 9.9547e-001 -XStrontianite: 4.5319e-003 -XCa: 9.1331e-001 -XSr: 8.6689e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 96 -SrCO3 added: 9.6000e-004 -Log Sigma pi: -8.2989e+000 -XAragonite: 9.9541e-001 -XStrontianite: 4.5865e-003 -XCa: 9.1243e-001 -XSr: 8.7570e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 97 -SrCO3 added: 9.7000e-004 -Log Sigma pi: -8.2985e+000 -XAragonite: 9.9536e-001 -XStrontianite: 4.6412e-003 -XCa: 9.1155e-001 -XSr: 8.8449e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 98 -SrCO3 added: 9.8000e-004 -Log Sigma pi: -8.2981e+000 -XAragonite: 9.9530e-001 -XStrontianite: 4.6962e-003 -XCa: 9.1067e-001 -XSr: 8.9329e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 99 -SrCO3 added: 9.9000e-004 -Log Sigma pi: -8.2977e+000 -XAragonite: 9.9525e-001 -XStrontianite: 4.7513e-003 -XCa: 9.0979e-001 -XSr: 9.0207e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 100 -SrCO3 added: 1.0000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.9426e-001 -XStrontianite: 5.7398e-003 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 101 -SrCO3 added: 1.0100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.7912e-001 -XStrontianite: 2.0883e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 102 -SrCO3 added: 1.0200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.6443e-001 -XStrontianite: 3.5571e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 103 -SrCO3 added: 1.0300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.5017e-001 -XStrontianite: 4.9826e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 104 -SrCO3 added: 1.0400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.3633e-001 -XStrontianite: 6.3665e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 105 -SrCO3 added: 1.0500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.2289e-001 -XStrontianite: 7.7107e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 106 -SrCO3 added: 1.0600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 9.0983e-001 -XStrontianite: 9.0168e-002 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 107 -SrCO3 added: 1.0700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.9713e-001 -XStrontianite: 1.0287e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 108 -SrCO3 added: 1.0800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.8479e-001 -XStrontianite: 1.1521e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 109 -SrCO3 added: 1.0900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.7278e-001 -XStrontianite: 1.2722e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 110 -SrCO3 added: 1.1000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.6109e-001 -XStrontianite: 1.3891e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 111 -SrCO3 added: 1.1100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.4970e-001 -XStrontianite: 1.5030e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 112 -SrCO3 added: 1.1200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.3862e-001 -XStrontianite: 1.6138e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 113 -SrCO3 added: 1.1300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.2782e-001 -XStrontianite: 1.7218e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 114 -SrCO3 added: 1.1400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.1730e-001 -XStrontianite: 1.8270e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 115 -SrCO3 added: 1.1500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 8.0704e-001 -XStrontianite: 1.9296e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 116 -SrCO3 added: 1.1600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.9703e-001 -XStrontianite: 2.0297e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 117 -SrCO3 added: 1.1700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.8727e-001 -XStrontianite: 2.1273e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 118 -SrCO3 added: 1.1800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.7775e-001 -XStrontianite: 2.2225e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 119 -SrCO3 added: 1.1900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.6845e-001 -XStrontianite: 2.3155e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 120 -SrCO3 added: 1.2000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.5937e-001 -XStrontianite: 2.4063e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 121 -SrCO3 added: 1.2100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.5051e-001 -XStrontianite: 2.4949e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 122 -SrCO3 added: 1.2200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.4185e-001 -XStrontianite: 2.5815e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 123 -SrCO3 added: 1.2300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.3338e-001 -XStrontianite: 2.6662e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 124 -SrCO3 added: 1.2400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.2511e-001 -XStrontianite: 2.7489e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 125 -SrCO3 added: 1.2500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.1702e-001 -XStrontianite: 2.8298e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 126 -SrCO3 added: 1.2600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.0911e-001 -XStrontianite: 2.9089e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 127 -SrCO3 added: 1.2700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 7.0138e-001 -XStrontianite: 2.9862e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 128 -SrCO3 added: 1.2800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.9381e-001 -XStrontianite: 3.0619e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 129 -SrCO3 added: 1.2900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.8640e-001 -XStrontianite: 3.1360e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 130 -SrCO3 added: 1.3000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.7915e-001 -XStrontianite: 3.2085e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 131 -SrCO3 added: 1.3100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.7205e-001 -XStrontianite: 3.2795e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 132 -SrCO3 added: 1.3200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.6510e-001 -XStrontianite: 3.3490e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 133 -SrCO3 added: 1.3300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.5829e-001 -XStrontianite: 3.4171e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 134 -SrCO3 added: 1.3400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.5161e-001 -XStrontianite: 3.4839e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 135 -SrCO3 added: 1.3500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.4508e-001 -XStrontianite: 3.5492e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 136 -SrCO3 added: 1.3600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.3867e-001 -XStrontianite: 3.6133e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 137 -SrCO3 added: 1.3700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.3238e-001 -XStrontianite: 3.6762e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 138 -SrCO3 added: 1.3800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.2622e-001 -XStrontianite: 3.7378e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 139 -SrCO3 added: 1.3900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.2018e-001 -XStrontianite: 3.7982e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 140 -SrCO3 added: 1.4000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.1426e-001 -XStrontianite: 3.8574e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 141 -SrCO3 added: 1.4100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.0844e-001 -XStrontianite: 3.9156e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 142 -SrCO3 added: 1.4200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 6.0274e-001 -XStrontianite: 3.9726e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 143 -SrCO3 added: 1.4300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.9714e-001 -XStrontianite: 4.0286e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 144 -SrCO3 added: 1.4400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.9164e-001 -XStrontianite: 4.0836e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 145 -SrCO3 added: 1.4500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.8625e-001 -XStrontianite: 4.1375e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 146 -SrCO3 added: 1.4600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.8095e-001 -XStrontianite: 4.1905e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 147 -SrCO3 added: 1.4700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.7575e-001 -XStrontianite: 4.2425e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 148 -SrCO3 added: 1.4800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.7064e-001 -XStrontianite: 4.2936e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 149 -SrCO3 added: 1.4900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.6562e-001 -XStrontianite: 4.3438e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 150 -SrCO3 added: 1.5000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.6068e-001 -XStrontianite: 4.3932e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 151 -SrCO3 added: 1.5100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.5584e-001 -XStrontianite: 4.4416e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 152 -SrCO3 added: 1.5200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.5107e-001 -XStrontianite: 4.4893e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 153 -SrCO3 added: 1.5300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.4639e-001 -XStrontianite: 4.5361e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 154 -SrCO3 added: 1.5400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.4178e-001 -XStrontianite: 4.5822e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 155 -SrCO3 added: 1.5500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.3726e-001 -XStrontianite: 4.6274e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 156 -SrCO3 added: 1.5600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.3280e-001 -XStrontianite: 4.6720e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 157 -SrCO3 added: 1.5700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.2842e-001 -XStrontianite: 4.7158e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 158 -SrCO3 added: 1.5800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.2412e-001 -XStrontianite: 4.7588e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 159 -SrCO3 added: 1.5900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.1988e-001 -XStrontianite: 4.8012e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 160 -SrCO3 added: 1.6000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.1571e-001 -XStrontianite: 4.8429e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 161 -SrCO3 added: 1.6100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.1160e-001 -XStrontianite: 4.8840e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 162 -SrCO3 added: 1.6200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.0756e-001 -XStrontianite: 4.9244e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 163 -SrCO3 added: 1.6300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 5.0359e-001 -XStrontianite: 4.9641e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 164 -SrCO3 added: 1.6400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.9967e-001 -XStrontianite: 5.0033e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 165 -SrCO3 added: 1.6500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.9582e-001 -XStrontianite: 5.0418e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 166 -SrCO3 added: 1.6600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.9202e-001 -XStrontianite: 5.0798e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 167 -SrCO3 added: 1.6700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.8829e-001 -XStrontianite: 5.1171e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 168 -SrCO3 added: 1.6800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.8461e-001 -XStrontianite: 5.1539e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 169 -SrCO3 added: 1.6900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.8098e-001 -XStrontianite: 5.1902e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 170 -SrCO3 added: 1.7000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.7741e-001 -XStrontianite: 5.2259e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 171 -SrCO3 added: 1.7100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.7389e-001 -XStrontianite: 5.2611e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 172 -SrCO3 added: 1.7200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.7042e-001 -XStrontianite: 5.2958e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 173 -SrCO3 added: 1.7300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.6700e-001 -XStrontianite: 5.3300e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 174 -SrCO3 added: 1.7400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.6364e-001 -XStrontianite: 5.3636e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 175 -SrCO3 added: 1.7500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.6032e-001 -XStrontianite: 5.3968e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 176 -SrCO3 added: 1.7600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.5704e-001 -XStrontianite: 5.4296e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 177 -SrCO3 added: 1.7700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.5382e-001 -XStrontianite: 5.4618e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 178 -SrCO3 added: 1.7800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.5064e-001 -XStrontianite: 5.4936e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 179 -SrCO3 added: 1.7900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.4750e-001 -XStrontianite: 5.5250e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 180 -SrCO3 added: 1.8000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.4441e-001 -XStrontianite: 5.5559e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 181 -SrCO3 added: 1.8100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.4136e-001 -XStrontianite: 5.5864e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 182 -SrCO3 added: 1.8200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.3835e-001 -XStrontianite: 5.6165e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 183 -SrCO3 added: 1.8300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.3538e-001 -XStrontianite: 5.6462e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 184 -SrCO3 added: 1.8400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.3245e-001 -XStrontianite: 5.6755e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 185 -SrCO3 added: 1.8500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.2956e-001 -XStrontianite: 5.7044e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 186 -SrCO3 added: 1.8600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.2671e-001 -XStrontianite: 5.7329e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 187 -SrCO3 added: 1.8700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.2389e-001 -XStrontianite: 5.7611e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 188 -SrCO3 added: 1.8800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.2112e-001 -XStrontianite: 5.7888e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 189 -SrCO3 added: 1.8900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.1838e-001 -XStrontianite: 5.8162e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 190 -SrCO3 added: 1.9000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.1567e-001 -XStrontianite: 5.8433e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 191 -SrCO3 added: 1.9100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.1300e-001 -XStrontianite: 5.8700e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 192 -SrCO3 added: 1.9200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.1037e-001 -XStrontianite: 5.8963e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 193 -SrCO3 added: 1.9300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.0776e-001 -XStrontianite: 5.9224e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 194 -SrCO3 added: 1.9400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.0519e-001 -XStrontianite: 5.9481e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 195 -SrCO3 added: 1.9500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.0265e-001 -XStrontianite: 5.9735e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 196 -SrCO3 added: 1.9600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 4.0015e-001 -XStrontianite: 5.9985e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 197 -SrCO3 added: 1.9700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.9767e-001 -XStrontianite: 6.0233e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 198 -SrCO3 added: 1.9800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.9523e-001 -XStrontianite: 6.0477e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 199 -SrCO3 added: 1.9900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.9281e-001 -XStrontianite: 6.0719e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 200 -SrCO3 added: 2.0000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.9043e-001 -XStrontianite: 6.0957e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 201 -SrCO3 added: 2.0100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.8807e-001 -XStrontianite: 6.1193e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 202 -SrCO3 added: 2.0200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.8574e-001 -XStrontianite: 6.1426e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 203 -SrCO3 added: 2.0300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.8344e-001 -XStrontianite: 6.1656e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 204 -SrCO3 added: 2.0400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.8117e-001 -XStrontianite: 6.1883e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 205 -SrCO3 added: 2.0500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7892e-001 -XStrontianite: 6.2108e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 206 -SrCO3 added: 2.0600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7670e-001 -XStrontianite: 6.2330e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 207 -SrCO3 added: 2.0700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7451e-001 -XStrontianite: 6.2549e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 208 -SrCO3 added: 2.0800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7234e-001 -XStrontianite: 6.2766e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 209 -SrCO3 added: 2.0900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.7019e-001 -XStrontianite: 6.2981e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 210 -SrCO3 added: 2.1000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.6807e-001 -XStrontianite: 6.3193e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 211 -SrCO3 added: 2.1100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.6598e-001 -XStrontianite: 6.3402e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 212 -SrCO3 added: 2.1200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.6391e-001 -XStrontianite: 6.3609e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 213 -SrCO3 added: 2.1300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.6186e-001 -XStrontianite: 6.3814e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 214 -SrCO3 added: 2.1400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5983e-001 -XStrontianite: 6.4017e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 215 -SrCO3 added: 2.1500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5783e-001 -XStrontianite: 6.4217e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 216 -SrCO3 added: 2.1600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5585e-001 -XStrontianite: 6.4415e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 217 -SrCO3 added: 2.1700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5389e-001 -XStrontianite: 6.4611e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 218 -SrCO3 added: 2.1800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5195e-001 -XStrontianite: 6.4805e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 219 -SrCO3 added: 2.1900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.5004e-001 -XStrontianite: 6.4996e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 220 -SrCO3 added: 2.2000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4814e-001 -XStrontianite: 6.5186e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 221 -SrCO3 added: 2.2100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4627e-001 -XStrontianite: 6.5373e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 222 -SrCO3 added: 2.2200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4441e-001 -XStrontianite: 6.5559e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 223 -SrCO3 added: 2.2300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4258e-001 -XStrontianite: 6.5742e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 224 -SrCO3 added: 2.2400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.4076e-001 -XStrontianite: 6.5924e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 225 -SrCO3 added: 2.2500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3896e-001 -XStrontianite: 6.6104e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 226 -SrCO3 added: 2.2600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3718e-001 -XStrontianite: 6.6282e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 227 -SrCO3 added: 2.2700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3543e-001 -XStrontianite: 6.6457e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 228 -SrCO3 added: 2.2800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3368e-001 -XStrontianite: 6.6632e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 229 -SrCO3 added: 2.2900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3196e-001 -XStrontianite: 6.6804e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 230 -SrCO3 added: 2.3000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.3026e-001 -XStrontianite: 6.6974e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 231 -SrCO3 added: 2.3100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2857e-001 -XStrontianite: 6.7143e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 232 -SrCO3 added: 2.3200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2690e-001 -XStrontianite: 6.7310e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 233 -SrCO3 added: 2.3300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2524e-001 -XStrontianite: 6.7476e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 234 -SrCO3 added: 2.3400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2361e-001 -XStrontianite: 6.7639e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 235 -SrCO3 added: 2.3500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2199e-001 -XStrontianite: 6.7801e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 236 -SrCO3 added: 2.3600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.2038e-001 -XStrontianite: 6.7962e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 237 -SrCO3 added: 2.3700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1879e-001 -XStrontianite: 6.8121e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 238 -SrCO3 added: 2.3800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1722e-001 -XStrontianite: 6.8278e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 239 -SrCO3 added: 2.3900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1566e-001 -XStrontianite: 6.8434e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 240 -SrCO3 added: 2.4000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1412e-001 -XStrontianite: 6.8588e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 241 -SrCO3 added: 2.4100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1259e-001 -XStrontianite: 6.8741e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 242 -SrCO3 added: 2.4200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.1108e-001 -XStrontianite: 6.8892e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 243 -SrCO3 added: 2.4300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0958e-001 -XStrontianite: 6.9042e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 244 -SrCO3 added: 2.4400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0810e-001 -XStrontianite: 6.9190e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 245 -SrCO3 added: 2.4500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0663e-001 -XStrontianite: 6.9337e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 246 -SrCO3 added: 2.4600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0517e-001 -XStrontianite: 6.9483e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 247 -SrCO3 added: 2.4700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0373e-001 -XStrontianite: 6.9627e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 248 -SrCO3 added: 2.4800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0230e-001 -XStrontianite: 6.9770e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 249 -SrCO3 added: 2.4900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 3.0089e-001 -XStrontianite: 6.9911e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 250 -SrCO3 added: 2.5000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9949e-001 -XStrontianite: 7.0051e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 251 -SrCO3 added: 2.5100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9810e-001 -XStrontianite: 7.0190e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 252 -SrCO3 added: 2.5200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9672e-001 -XStrontianite: 7.0328e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 253 -SrCO3 added: 2.5300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9536e-001 -XStrontianite: 7.0464e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 254 -SrCO3 added: 2.5400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9401e-001 -XStrontianite: 7.0599e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 255 -SrCO3 added: 2.5500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9267e-001 -XStrontianite: 7.0733e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 256 -SrCO3 added: 2.5600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9134e-001 -XStrontianite: 7.0866e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 257 -SrCO3 added: 2.5700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.9003e-001 -XStrontianite: 7.0997e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 258 -SrCO3 added: 2.5800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8873e-001 -XStrontianite: 7.1127e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 259 -SrCO3 added: 2.5900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8743e-001 -XStrontianite: 7.1257e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 260 -SrCO3 added: 2.6000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8615e-001 -XStrontianite: 7.1385e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 261 -SrCO3 added: 2.6100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8489e-001 -XStrontianite: 7.1511e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 262 -SrCO3 added: 2.6200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8363e-001 -XStrontianite: 7.1637e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 263 -SrCO3 added: 2.6300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8238e-001 -XStrontianite: 7.1762e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 264 -SrCO3 added: 2.6400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.8115e-001 -XStrontianite: 7.1885e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 265 -SrCO3 added: 2.6500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7992e-001 -XStrontianite: 7.2008e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 266 -SrCO3 added: 2.6600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7871e-001 -XStrontianite: 7.2129e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 267 -SrCO3 added: 2.6700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7751e-001 -XStrontianite: 7.2249e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 268 -SrCO3 added: 2.6800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7632e-001 -XStrontianite: 7.2368e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 269 -SrCO3 added: 2.6900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7513e-001 -XStrontianite: 7.2487e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 270 -SrCO3 added: 2.7000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7396e-001 -XStrontianite: 7.2604e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 271 -SrCO3 added: 2.7100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7280e-001 -XStrontianite: 7.2720e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 272 -SrCO3 added: 2.7200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7165e-001 -XStrontianite: 7.2835e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 273 -SrCO3 added: 2.7300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.7050e-001 -XStrontianite: 7.2950e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 274 -SrCO3 added: 2.7400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6937e-001 -XStrontianite: 7.3063e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 275 -SrCO3 added: 2.7500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6824e-001 -XStrontianite: 7.3176e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 276 -SrCO3 added: 2.7600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6713e-001 -XStrontianite: 7.3287e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 277 -SrCO3 added: 2.7700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6602e-001 -XStrontianite: 7.3398e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 278 -SrCO3 added: 2.7800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6493e-001 -XStrontianite: 7.3507e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 279 -SrCO3 added: 2.7900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6384e-001 -XStrontianite: 7.3616e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 280 -SrCO3 added: 2.8000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6276e-001 -XStrontianite: 7.3724e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 281 -SrCO3 added: 2.8100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6169e-001 -XStrontianite: 7.3831e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 282 -SrCO3 added: 2.8200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.6063e-001 -XStrontianite: 7.3937e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 283 -SrCO3 added: 2.8300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5958e-001 -XStrontianite: 7.4042e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 284 -SrCO3 added: 2.8400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5854e-001 -XStrontianite: 7.4146e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 285 -SrCO3 added: 2.8500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5750e-001 -XStrontianite: 7.4250e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 286 -SrCO3 added: 2.8600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5647e-001 -XStrontianite: 7.4353e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 287 -SrCO3 added: 2.8700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5545e-001 -XStrontianite: 7.4455e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 288 -SrCO3 added: 2.8800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5444e-001 -XStrontianite: 7.4556e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 289 -SrCO3 added: 2.8900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5344e-001 -XStrontianite: 7.4656e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 290 -SrCO3 added: 2.9000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5244e-001 -XStrontianite: 7.4756e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 291 -SrCO3 added: 2.9100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5146e-001 -XStrontianite: 7.4854e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 292 -SrCO3 added: 2.9200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.5048e-001 -XStrontianite: 7.4952e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 293 -SrCO3 added: 2.9300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4951e-001 -XStrontianite: 7.5049e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 294 -SrCO3 added: 2.9400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4854e-001 -XStrontianite: 7.5146e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 295 -SrCO3 added: 2.9500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4758e-001 -XStrontianite: 7.5242e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 296 -SrCO3 added: 2.9600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4663e-001 -XStrontianite: 7.5337e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 297 -SrCO3 added: 2.9700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4569e-001 -XStrontianite: 7.5431e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 298 -SrCO3 added: 2.9800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4476e-001 -XStrontianite: 7.5524e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 299 -SrCO3 added: 2.9900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4383e-001 -XStrontianite: 7.5617e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 300 -SrCO3 added: 3.0000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4291e-001 -XStrontianite: 7.5709e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 301 -SrCO3 added: 3.0100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4199e-001 -XStrontianite: 7.5801e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 302 -SrCO3 added: 3.0200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4108e-001 -XStrontianite: 7.5892e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 303 -SrCO3 added: 3.0300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.4018e-001 -XStrontianite: 7.5982e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 304 -SrCO3 added: 3.0400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3929e-001 -XStrontianite: 7.6071e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 305 -SrCO3 added: 3.0500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3840e-001 -XStrontianite: 7.6160e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 306 -SrCO3 added: 3.0600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3752e-001 -XStrontianite: 7.6248e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 307 -SrCO3 added: 3.0700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3665e-001 -XStrontianite: 7.6335e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 308 -SrCO3 added: 3.0800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3578e-001 -XStrontianite: 7.6422e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 309 -SrCO3 added: 3.0900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3492e-001 -XStrontianite: 7.6508e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 310 -SrCO3 added: 3.1000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3406e-001 -XStrontianite: 7.6594e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 311 -SrCO3 added: 3.1100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3321e-001 -XStrontianite: 7.6679e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 312 -SrCO3 added: 3.1200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3237e-001 -XStrontianite: 7.6763e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 313 -SrCO3 added: 3.1300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3153e-001 -XStrontianite: 7.6847e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 314 -SrCO3 added: 3.1400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.3070e-001 -XStrontianite: 7.6930e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 315 -SrCO3 added: 3.1500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2988e-001 -XStrontianite: 7.7012e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 316 -SrCO3 added: 3.1600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2906e-001 -XStrontianite: 7.7094e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 317 -SrCO3 added: 3.1700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2824e-001 -XStrontianite: 7.7176e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 318 -SrCO3 added: 3.1800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2744e-001 -XStrontianite: 7.7256e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 319 -SrCO3 added: 3.1900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2664e-001 -XStrontianite: 7.7336e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 320 -SrCO3 added: 3.2000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2584e-001 -XStrontianite: 7.7416e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 321 -SrCO3 added: 3.2100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2505e-001 -XStrontianite: 7.7495e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 322 -SrCO3 added: 3.2200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2426e-001 -XStrontianite: 7.7574e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 323 -SrCO3 added: 3.2300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2348e-001 -XStrontianite: 7.7652e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 324 -SrCO3 added: 3.2400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2271e-001 -XStrontianite: 7.7729e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 325 -SrCO3 added: 3.2500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2194e-001 -XStrontianite: 7.7806e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 326 -SrCO3 added: 3.2600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2118e-001 -XStrontianite: 7.7882e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 327 -SrCO3 added: 3.2700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.2042e-001 -XStrontianite: 7.7958e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 328 -SrCO3 added: 3.2800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1967e-001 -XStrontianite: 7.8033e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 329 -SrCO3 added: 3.2900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1892e-001 -XStrontianite: 7.8108e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 330 -SrCO3 added: 3.3000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1817e-001 -XStrontianite: 7.8183e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 331 -SrCO3 added: 3.3100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1744e-001 -XStrontianite: 7.8256e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 332 -SrCO3 added: 3.3200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1670e-001 -XStrontianite: 7.8330e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 333 -SrCO3 added: 3.3300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1598e-001 -XStrontianite: 7.8402e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 334 -SrCO3 added: 3.3400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1525e-001 -XStrontianite: 7.8475e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 335 -SrCO3 added: 3.3500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1453e-001 -XStrontianite: 7.8547e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 336 -SrCO3 added: 3.3600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1382e-001 -XStrontianite: 7.8618e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 337 -SrCO3 added: 3.3700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1311e-001 -XStrontianite: 7.8689e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 338 -SrCO3 added: 3.3800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1241e-001 -XStrontianite: 7.8759e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 339 -SrCO3 added: 3.3900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1171e-001 -XStrontianite: 7.8829e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 340 -SrCO3 added: 3.4000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1101e-001 -XStrontianite: 7.8899e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 341 -SrCO3 added: 3.4100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.1032e-001 -XStrontianite: 7.8968e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 342 -SrCO3 added: 3.4200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0964e-001 -XStrontianite: 7.9036e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 343 -SrCO3 added: 3.4300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0896e-001 -XStrontianite: 7.9104e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 344 -SrCO3 added: 3.4400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0828e-001 -XStrontianite: 7.9172e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 345 -SrCO3 added: 3.4500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0761e-001 -XStrontianite: 7.9239e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 346 -SrCO3 added: 3.4600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0694e-001 -XStrontianite: 7.9306e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 347 -SrCO3 added: 3.4700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0627e-001 -XStrontianite: 7.9373e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 348 -SrCO3 added: 3.4800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0561e-001 -XStrontianite: 7.9439e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 349 -SrCO3 added: 3.4900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0496e-001 -XStrontianite: 7.9504e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 350 -SrCO3 added: 3.5000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0431e-001 -XStrontianite: 7.9569e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 351 -SrCO3 added: 3.5100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0366e-001 -XStrontianite: 7.9634e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 352 -SrCO3 added: 3.5200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0302e-001 -XStrontianite: 7.9698e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 353 -SrCO3 added: 3.5300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0238e-001 -XStrontianite: 7.9762e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 354 -SrCO3 added: 3.5400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0174e-001 -XStrontianite: 7.9826e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 355 -SrCO3 added: 3.5500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0111e-001 -XStrontianite: 7.9889e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 356 -SrCO3 added: 3.5600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 2.0048e-001 -XStrontianite: 7.9952e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 357 -SrCO3 added: 3.5700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9986e-001 -XStrontianite: 8.0014e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 358 -SrCO3 added: 3.5800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9924e-001 -XStrontianite: 8.0076e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 359 -SrCO3 added: 3.5900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9863e-001 -XStrontianite: 8.0137e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 360 -SrCO3 added: 3.6000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9801e-001 -XStrontianite: 8.0199e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 361 -SrCO3 added: 3.6100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9741e-001 -XStrontianite: 8.0259e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 362 -SrCO3 added: 3.6200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9680e-001 -XStrontianite: 8.0320e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 363 -SrCO3 added: 3.6300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9620e-001 -XStrontianite: 8.0380e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 364 -SrCO3 added: 3.6400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9560e-001 -XStrontianite: 8.0440e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 365 -SrCO3 added: 3.6500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9501e-001 -XStrontianite: 8.0499e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 366 -SrCO3 added: 3.6600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9442e-001 -XStrontianite: 8.0558e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 367 -SrCO3 added: 3.6700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9384e-001 -XStrontianite: 8.0616e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 368 -SrCO3 added: 3.6800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9325e-001 -XStrontianite: 8.0675e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 369 -SrCO3 added: 3.6900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9267e-001 -XStrontianite: 8.0733e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 370 -SrCO3 added: 3.7000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9210e-001 -XStrontianite: 8.0790e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 371 -SrCO3 added: 3.7100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9153e-001 -XStrontianite: 8.0847e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 372 -SrCO3 added: 3.7200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9096e-001 -XStrontianite: 8.0904e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 373 -SrCO3 added: 3.7300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.9039e-001 -XStrontianite: 8.0961e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 374 -SrCO3 added: 3.7400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8983e-001 -XStrontianite: 8.1017e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 375 -SrCO3 added: 3.7500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8927e-001 -XStrontianite: 8.1073e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 376 -SrCO3 added: 3.7600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8871e-001 -XStrontianite: 8.1129e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 377 -SrCO3 added: 3.7700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8816e-001 -XStrontianite: 8.1184e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 378 -SrCO3 added: 3.7800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8761e-001 -XStrontianite: 8.1239e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 379 -SrCO3 added: 3.7900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8707e-001 -XStrontianite: 8.1293e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 380 -SrCO3 added: 3.8000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8652e-001 -XStrontianite: 8.1348e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 381 -SrCO3 added: 3.8100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8598e-001 -XStrontianite: 8.1402e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 382 -SrCO3 added: 3.8200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8545e-001 -XStrontianite: 8.1455e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 383 -SrCO3 added: 3.8300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8491e-001 -XStrontianite: 8.1509e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 384 -SrCO3 added: 3.8400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8438e-001 -XStrontianite: 8.1562e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 385 -SrCO3 added: 3.8500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8386e-001 -XStrontianite: 8.1614e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 386 -SrCO3 added: 3.8600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8333e-001 -XStrontianite: 8.1667e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 387 -SrCO3 added: 3.8700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8281e-001 -XStrontianite: 8.1719e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 388 -SrCO3 added: 3.8800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8229e-001 -XStrontianite: 8.1771e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 389 -SrCO3 added: 3.8900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8178e-001 -XStrontianite: 8.1822e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 390 -SrCO3 added: 3.9000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8126e-001 -XStrontianite: 8.1874e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 391 -SrCO3 added: 3.9100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8076e-001 -XStrontianite: 8.1924e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 392 -SrCO3 added: 3.9200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.8025e-001 -XStrontianite: 8.1975e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 393 -SrCO3 added: 3.9300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7974e-001 -XStrontianite: 8.2026e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 394 -SrCO3 added: 3.9400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7924e-001 -XStrontianite: 8.2076e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 395 -SrCO3 added: 3.9500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7874e-001 -XStrontianite: 8.2126e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 396 -SrCO3 added: 3.9600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7825e-001 -XStrontianite: 8.2175e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 397 -SrCO3 added: 3.9700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7776e-001 -XStrontianite: 8.2224e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 398 -SrCO3 added: 3.9800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7727e-001 -XStrontianite: 8.2273e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 399 -SrCO3 added: 3.9900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7678e-001 -XStrontianite: 8.2322e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 400 -SrCO3 added: 4.0000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7629e-001 -XStrontianite: 8.2371e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 401 -SrCO3 added: 4.0100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7581e-001 -XStrontianite: 8.2419e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 402 -SrCO3 added: 4.0200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7533e-001 -XStrontianite: 8.2467e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 403 -SrCO3 added: 4.0300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7486e-001 -XStrontianite: 8.2514e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 404 -SrCO3 added: 4.0400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7438e-001 -XStrontianite: 8.2562e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 405 -SrCO3 added: 4.0500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7391e-001 -XStrontianite: 8.2609e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 406 -SrCO3 added: 4.0600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7344e-001 -XStrontianite: 8.2656e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 407 -SrCO3 added: 4.0700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7297e-001 -XStrontianite: 8.2703e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 408 -SrCO3 added: 4.0800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7251e-001 -XStrontianite: 8.2749e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 409 -SrCO3 added: 4.0900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7205e-001 -XStrontianite: 8.2795e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 410 -SrCO3 added: 4.1000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7159e-001 -XStrontianite: 8.2841e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 411 -SrCO3 added: 4.1100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7113e-001 -XStrontianite: 8.2887e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 412 -SrCO3 added: 4.1200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7068e-001 -XStrontianite: 8.2932e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 413 -SrCO3 added: 4.1300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.7023e-001 -XStrontianite: 8.2977e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 414 -SrCO3 added: 4.1400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6978e-001 -XStrontianite: 8.3022e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 415 -SrCO3 added: 4.1500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6933e-001 -XStrontianite: 8.3067e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 416 -SrCO3 added: 4.1600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6888e-001 -XStrontianite: 8.3112e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 417 -SrCO3 added: 4.1700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6844e-001 -XStrontianite: 8.3156e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 418 -SrCO3 added: 4.1800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6800e-001 -XStrontianite: 8.3200e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 419 -SrCO3 added: 4.1900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6756e-001 -XStrontianite: 8.3244e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 420 -SrCO3 added: 4.2000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6713e-001 -XStrontianite: 8.3287e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 421 -SrCO3 added: 4.2100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6669e-001 -XStrontianite: 8.3331e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 422 -SrCO3 added: 4.2200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6626e-001 -XStrontianite: 8.3374e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 423 -SrCO3 added: 4.2300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6583e-001 -XStrontianite: 8.3417e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 424 -SrCO3 added: 4.2400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6541e-001 -XStrontianite: 8.3459e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 425 -SrCO3 added: 4.2500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6498e-001 -XStrontianite: 8.3502e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 426 -SrCO3 added: 4.2600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6456e-001 -XStrontianite: 8.3544e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 427 -SrCO3 added: 4.2700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6414e-001 -XStrontianite: 8.3586e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 428 -SrCO3 added: 4.2800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6372e-001 -XStrontianite: 8.3628e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 429 -SrCO3 added: 4.2900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6331e-001 -XStrontianite: 8.3669e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 430 -SrCO3 added: 4.3000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6289e-001 -XStrontianite: 8.3711e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 431 -SrCO3 added: 4.3100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6248e-001 -XStrontianite: 8.3752e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 432 -SrCO3 added: 4.3200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6207e-001 -XStrontianite: 8.3793e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 433 -SrCO3 added: 4.3300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6166e-001 -XStrontianite: 8.3834e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 434 -SrCO3 added: 4.3400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6126e-001 -XStrontianite: 8.3874e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 435 -SrCO3 added: 4.3500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6086e-001 -XStrontianite: 8.3914e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 436 -SrCO3 added: 4.3600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6045e-001 -XStrontianite: 8.3955e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 437 -SrCO3 added: 4.3700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.6005e-001 -XStrontianite: 8.3995e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 438 -SrCO3 added: 4.3800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5966e-001 -XStrontianite: 8.4034e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 439 -SrCO3 added: 4.3900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5926e-001 -XStrontianite: 8.4074e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 440 -SrCO3 added: 4.4000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5887e-001 -XStrontianite: 8.4113e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 441 -SrCO3 added: 4.4100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5848e-001 -XStrontianite: 8.4152e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 442 -SrCO3 added: 4.4200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5809e-001 -XStrontianite: 8.4191e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 443 -SrCO3 added: 4.4300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5770e-001 -XStrontianite: 8.4230e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 444 -SrCO3 added: 4.4400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5731e-001 -XStrontianite: 8.4269e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 445 -SrCO3 added: 4.4500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5693e-001 -XStrontianite: 8.4307e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 446 -SrCO3 added: 4.4600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5655e-001 -XStrontianite: 8.4345e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 447 -SrCO3 added: 4.4700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5617e-001 -XStrontianite: 8.4383e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 448 -SrCO3 added: 4.4800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5579e-001 -XStrontianite: 8.4421e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 449 -SrCO3 added: 4.4900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5541e-001 -XStrontianite: 8.4459e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 450 -SrCO3 added: 4.5000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5504e-001 -XStrontianite: 8.4496e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 451 -SrCO3 added: 4.5100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5466e-001 -XStrontianite: 8.4534e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 452 -SrCO3 added: 4.5200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5429e-001 -XStrontianite: 8.4571e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 453 -SrCO3 added: 4.5300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5392e-001 -XStrontianite: 8.4608e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 454 -SrCO3 added: 4.5400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5355e-001 -XStrontianite: 8.4645e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 455 -SrCO3 added: 4.5500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5319e-001 -XStrontianite: 8.4681e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 456 -SrCO3 added: 4.5600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5282e-001 -XStrontianite: 8.4718e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 457 -SrCO3 added: 4.5700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5246e-001 -XStrontianite: 8.4754e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 458 -SrCO3 added: 4.5800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5210e-001 -XStrontianite: 8.4790e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 459 -SrCO3 added: 4.5900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5174e-001 -XStrontianite: 8.4826e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 460 -SrCO3 added: 4.6000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5139e-001 -XStrontianite: 8.4861e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 461 -SrCO3 added: 4.6100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5103e-001 -XStrontianite: 8.4897e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 462 -SrCO3 added: 4.6200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5068e-001 -XStrontianite: 8.4932e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 463 -SrCO3 added: 4.6300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.5032e-001 -XStrontianite: 8.4968e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 464 -SrCO3 added: 4.6400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4997e-001 -XStrontianite: 8.5003e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 465 -SrCO3 added: 4.6500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4962e-001 -XStrontianite: 8.5038e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 466 -SrCO3 added: 4.6600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4928e-001 -XStrontianite: 8.5072e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 467 -SrCO3 added: 4.6700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4893e-001 -XStrontianite: 8.5107e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 468 -SrCO3 added: 4.6800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4859e-001 -XStrontianite: 8.5141e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 469 -SrCO3 added: 4.6900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4824e-001 -XStrontianite: 8.5176e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 470 -SrCO3 added: 4.7000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4790e-001 -XStrontianite: 8.5210e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 471 -SrCO3 added: 4.7100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4756e-001 -XStrontianite: 8.5244e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 472 -SrCO3 added: 4.7200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4723e-001 -XStrontianite: 8.5277e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 473 -SrCO3 added: 4.7300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4689e-001 -XStrontianite: 8.5311e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 474 -SrCO3 added: 4.7400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4655e-001 -XStrontianite: 8.5345e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 475 -SrCO3 added: 4.7500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4622e-001 -XStrontianite: 8.5378e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 476 -SrCO3 added: 4.7600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4589e-001 -XStrontianite: 8.5411e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 477 -SrCO3 added: 4.7700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4556e-001 -XStrontianite: 8.5444e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 478 -SrCO3 added: 4.7800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4523e-001 -XStrontianite: 8.5477e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 479 -SrCO3 added: 4.7900e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4490e-001 -XStrontianite: 8.5510e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 480 -SrCO3 added: 4.8000e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4458e-001 -XStrontianite: 8.5542e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 481 -SrCO3 added: 4.8100e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4425e-001 -XStrontianite: 8.5575e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 482 -SrCO3 added: 4.8200e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4393e-001 -XStrontianite: 8.5607e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 483 -SrCO3 added: 4.8300e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4361e-001 -XStrontianite: 8.5639e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 484 -SrCO3 added: 4.8400e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4329e-001 -XStrontianite: 8.5671e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 485 -SrCO3 added: 4.8500e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4297e-001 -XStrontianite: 8.5703e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 486 -SrCO3 added: 4.8600e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4265e-001 -XStrontianite: 8.5735e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 487 -SrCO3 added: 4.8700e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4234e-001 -XStrontianite: 8.5766e-001 -XCa: 9.0897e-001 -XSr: 9.1032e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 488 -SrCO3 added: 4.8800e-003 -Log Sigma pi: -8.2974e+000 -XAragonite: 1.4212e-001 -XStrontianite: 8.5788e-001 -XCa: 9.0896e-001 -XSr: 9.1043e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 489 -SrCO3 added: 4.8900e-003 -Log Sigma pi: -8.2975e+000 -XAragonite: 1.4208e-001 -XStrontianite: 8.5792e-001 -XCa: 9.0892e-001 -XSr: 9.1075e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 490 -SrCO3 added: 4.9000e-003 -Log Sigma pi: -8.2977e+000 -XAragonite: 1.4204e-001 -XStrontianite: 8.5796e-001 -XCa: 9.0889e-001 -XSr: 9.1107e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 491 -SrCO3 added: 4.9100e-003 -Log Sigma pi: -8.2978e+000 -XAragonite: 1.4200e-001 -XStrontianite: 8.5800e-001 -XCa: 9.0886e-001 -XSr: 9.1139e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 492 -SrCO3 added: 4.9200e-003 -Log Sigma pi: -8.2979e+000 -XAragonite: 1.4195e-001 -XStrontianite: 8.5805e-001 -XCa: 9.0883e-001 -XSr: 9.1171e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 493 -SrCO3 added: 4.9300e-003 -Log Sigma pi: -8.2980e+000 -XAragonite: 1.4191e-001 -XStrontianite: 8.5809e-001 -XCa: 9.0880e-001 -XSr: 9.1202e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 494 -SrCO3 added: 4.9400e-003 -Log Sigma pi: -8.2982e+000 -XAragonite: 1.4187e-001 -XStrontianite: 8.5813e-001 -XCa: 9.0877e-001 -XSr: 9.1234e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 495 -SrCO3 added: 4.9500e-003 -Log Sigma pi: -8.2983e+000 -XAragonite: 1.4183e-001 -XStrontianite: 8.5817e-001 -XCa: 9.0873e-001 -XSr: 9.1266e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 496 -SrCO3 added: 4.9600e-003 -Log Sigma pi: -8.2984e+000 -XAragonite: 1.4179e-001 -XStrontianite: 8.5821e-001 -XCa: 9.0870e-001 -XSr: 9.1298e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 497 -SrCO3 added: 4.9700e-003 -Log Sigma pi: -8.2986e+000 -XAragonite: 1.4174e-001 -XStrontianite: 8.5826e-001 -XCa: 9.0867e-001 -XSr: 9.1330e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 498 -SrCO3 added: 4.9800e-003 -Log Sigma pi: -8.2987e+000 -XAragonite: 1.4170e-001 -XStrontianite: 8.5830e-001 -XCa: 9.0864e-001 -XSr: 9.1361e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 499 -SrCO3 added: 4.9900e-003 -Log Sigma pi: -8.2988e+000 -XAragonite: 1.4166e-001 -XStrontianite: 8.5834e-001 -XCa: 9.0861e-001 -XSr: 9.1393e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 4 -Reaction step number: 500 -SrCO3 added: 5.0000e-003 -Log Sigma pi: -8.2989e+000 -XAragonite: 1.4162e-001 -XStrontianite: 8.5838e-001 -XCa: 9.0858e-001 -XSr: 9.1425e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - - USE solution 1 - USE solid_solution 1 - REACTION 1 - SrCO3 1.0 - .1 in 20 steps - END -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 1 -SrCO3 added: 5.0000e-003 -Log Sigma pi: -8.2989e+000 -XAragonite: 1.4162e-001 -XStrontianite: 8.5838e-001 -XCa: 9.0858e-001 -XSr: 9.1425e-002 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 2 -SrCO3 added: 1.0000e-002 -Log Sigma pi: -8.3554e+000 -XAragonite: 1.2447e-001 -XStrontianite: 8.7553e-001 -XCa: 8.9362e-001 -XSr: 1.0638e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 3 -SrCO3 added: 1.5000e-002 -Log Sigma pi: -8.4009e+000 -XAragonite: 1.1217e-001 -XStrontianite: 8.8783e-001 -XCa: 8.8002e-001 -XSr: 1.1998e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 4 -SrCO3 added: 2.0000e-002 -Log Sigma pi: -8.4394e+000 -XAragonite: 1.0269e-001 -XStrontianite: 8.9731e-001 -XCa: 8.6737e-001 -XSr: 1.3263e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 5 -SrCO3 added: 2.5000e-002 -Log Sigma pi: -8.4726e+000 -XAragonite: 9.5063e-002 -XStrontianite: 9.0494e-001 -XCa: 8.5547e-001 -XSr: 1.4453e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 6 -SrCO3 added: 3.0000e-002 -Log Sigma pi: -8.5020e+000 -XAragonite: 8.8733e-002 -XStrontianite: 9.1127e-001 -XCa: 8.4417e-001 -XSr: 1.5583e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 7 -SrCO3 added: 3.5000e-002 -Log Sigma pi: -8.5282e+000 -XAragonite: 8.3362e-002 -XStrontianite: 9.1664e-001 -XCa: 8.3338e-001 -XSr: 1.6662e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 8 -SrCO3 added: 4.0000e-002 -Log Sigma pi: -8.5520e+000 -XAragonite: 7.8729e-002 -XStrontianite: 9.2127e-001 -XCa: 8.2306e-001 -XSr: 1.7694e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 9 -SrCO3 added: 4.5000e-002 -Log Sigma pi: -8.5736e+000 -XAragonite: 7.4675e-002 -XStrontianite: 9.2532e-001 -XCa: 8.1313e-001 -XSr: 1.8687e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 10 -SrCO3 added: 5.0000e-002 -Log Sigma pi: -8.5934e+000 -XAragonite: 7.1091e-002 -XStrontianite: 9.2891e-001 -XCa: 8.0358e-001 -XSr: 1.9642e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 11 -SrCO3 added: 5.5000e-002 -Log Sigma pi: -8.6117e+000 -XAragonite: 6.7891e-002 -XStrontianite: 9.3211e-001 -XCa: 7.9435e-001 -XSr: 2.0565e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 12 -SrCO3 added: 6.0000e-002 -Log Sigma pi: -8.6288e+000 -XAragonite: 6.5012e-002 -XStrontianite: 9.3499e-001 -XCa: 7.8543e-001 -XSr: 2.1457e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 13 -SrCO3 added: 6.5000e-002 -Log Sigma pi: -8.6446e+000 -XAragonite: 6.2405e-002 -XStrontianite: 9.3760e-001 -XCa: 7.7679e-001 -XSr: 2.2321e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 14 -SrCO3 added: 7.0000e-002 -Log Sigma pi: -8.6594e+000 -XAragonite: 6.0029e-002 -XStrontianite: 9.3997e-001 -XCa: 7.6842e-001 -XSr: 2.3158e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 15 -SrCO3 added: 7.5000e-002 -Log Sigma pi: -8.6734e+000 -XAragonite: 5.7853e-002 -XStrontianite: 9.4215e-001 -XCa: 7.6029e-001 -XSr: 2.3971e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 16 -SrCO3 added: 8.0000e-002 -Log Sigma pi: -8.6865e+000 -XAragonite: 5.5851e-002 -XStrontianite: 9.4415e-001 -XCa: 7.5239e-001 -XSr: 2.4761e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 17 -SrCO3 added: 8.5000e-002 -Log Sigma pi: -8.6989e+000 -XAragonite: 5.4001e-002 -XStrontianite: 9.4600e-001 -XCa: 7.4471e-001 -XSr: 2.5529e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 18 -SrCO3 added: 9.0000e-002 -Log Sigma pi: -8.7106e+000 -XAragonite: 5.2285e-002 -XStrontianite: 9.4771e-001 -XCa: 7.3723e-001 -XSr: 2.6277e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 19 -SrCO3 added: 9.5000e-002 -Log Sigma pi: -8.7217e+000 -XAragonite: 5.0689e-002 -XStrontianite: 9.4931e-001 -XCa: 7.2995e-001 -XSr: 2.7005e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 5 -Reaction step number: 20 -SrCO3 added: 1.0000e-001 -Log Sigma pi: -8.7323e+000 -XAragonite: 4.9199e-002 -XStrontianite: 9.5080e-001 -XCa: 7.2285e-001 -XSr: 2.7715e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - - USE solution 1 - USE solid_solution 1 - REACTION 1 - SrCO3 1.0 - 10.0 in 100 steps - END -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 1 -SrCO3 added: 1.0000e-001 -Log Sigma pi: -8.7323e+000 -XAragonite: 4.9199e-002 -XStrontianite: 9.5080e-001 -XCa: 7.2285e-001 -XSr: 2.7715e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 2 -SrCO3 added: 2.0000e-001 -Log Sigma pi: -8.8736e+000 -XAragonite: 3.1644e-002 -XStrontianite: 9.6836e-001 -XCa: 6.0934e-001 -XSr: 3.9066e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 3 -SrCO3 added: 3.0000e-001 -Log Sigma pi: -8.9506e+000 -XAragonite: 2.3703e-002 -XStrontianite: 9.7630e-001 -XCa: 5.3013e-001 -XSr: 4.6987e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 4 -SrCO3 added: 4.0000e-001 -Log Sigma pi: -9.0006e+000 -XAragonite: 1.9069e-002 -XStrontianite: 9.8093e-001 -XCa: 4.7057e-001 -XSr: 5.2943e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 5 -SrCO3 added: 5.0000e-001 -Log Sigma pi: -9.0363e+000 -XAragonite: 1.6001e-002 -XStrontianite: 9.8400e-001 -XCa: 4.2376e-001 -XSr: 5.7624e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 6 -SrCO3 added: 6.0000e-001 -Log Sigma pi: -9.0633e+000 -XAragonite: 1.3808e-002 -XStrontianite: 9.8619e-001 -XCa: 3.8581e-001 -XSr: 6.1419e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 7 -SrCO3 added: 7.0000e-001 -Log Sigma pi: -9.0844e+000 -XAragonite: 1.2157e-002 -XStrontianite: 9.8784e-001 -XCa: 3.5434e-001 -XSr: 6.4566e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 8 -SrCO3 added: 8.0000e-001 -Log Sigma pi: -9.1015e+000 -XAragonite: 1.0867e-002 -XStrontianite: 9.8913e-001 -XCa: 3.2777e-001 -XSr: 6.7223e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 9 -SrCO3 added: 9.0000e-001 -Log Sigma pi: -9.1156e+000 -XAragonite: 9.8291e-003 -XStrontianite: 9.9017e-001 -XCa: 3.0500e-001 -XSr: 6.9500e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 10 -SrCO3 added: 1 -Log Sigma pi: -9.1275e+000 -XAragonite: 8.9753e-003 -XStrontianite: 9.9102e-001 -XCa: 2.8526e-001 -XSr: 7.1474e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 11 -SrCO3 added: 1.1000e+000 -Log Sigma pi: -9.1377e+000 -XAragonite: 8.2601e-003 -XStrontianite: 9.9174e-001 -XCa: 2.6796e-001 -XSr: 7.3204e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 12 -SrCO3 added: 1.2000e+000 -Log Sigma pi: -9.1465e+000 -XAragonite: 7.6520e-003 -XStrontianite: 9.9235e-001 -XCa: 2.5268e-001 -XSr: 7.4732e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 13 -SrCO3 added: 1.3000e+000 -Log Sigma pi: -9.1542e+000 -XAragonite: 7.1283e-003 -XStrontianite: 9.9287e-001 -XCa: 2.3907e-001 -XSr: 7.6093e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 14 -SrCO3 added: 1.4000e+000 -Log Sigma pi: -9.1610e+000 -XAragonite: 6.6725e-003 -XStrontianite: 9.9333e-001 -XCa: 2.2688e-001 -XSr: 7.7312e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 15 -SrCO3 added: 1.5000e+000 -Log Sigma pi: -9.1670e+000 -XAragonite: 6.2720e-003 -XStrontianite: 9.9373e-001 -XCa: 2.1588e-001 -XSr: 7.8412e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 16 -SrCO3 added: 1.6000e+000 -Log Sigma pi: -9.1724e+000 -XAragonite: 5.9173e-003 -XStrontianite: 9.9408e-001 -XCa: 2.0591e-001 -XSr: 7.9409e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 17 -SrCO3 added: 1.7000e+000 -Log Sigma pi: -9.1772e+000 -XAragonite: 5.6010e-003 -XStrontianite: 9.9440e-001 -XCa: 1.9683e-001 -XSr: 8.0317e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 18 -SrCO3 added: 1.8000e+000 -Log Sigma pi: -9.1816e+000 -XAragonite: 5.3170e-003 -XStrontianite: 9.9468e-001 -XCa: 1.8852e-001 -XSr: 8.1148e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 19 -SrCO3 added: 1.9000e+000 -Log Sigma pi: -9.1856e+000 -XAragonite: 5.0606e-003 -XStrontianite: 9.9494e-001 -XCa: 1.8089e-001 -XSr: 8.1911e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 20 -SrCO3 added: 2 -Log Sigma pi: -9.1892e+000 -XAragonite: 4.8280e-003 -XStrontianite: 9.9517e-001 -XCa: 1.7386e-001 -XSr: 8.2614e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 21 -SrCO3 added: 2.1000e+000 -Log Sigma pi: -9.1926e+000 -XAragonite: 4.6159e-003 -XStrontianite: 9.9538e-001 -XCa: 1.6736e-001 -XSr: 8.3264e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 22 -SrCO3 added: 2.2000e+000 -Log Sigma pi: -9.1957e+000 -XAragonite: 4.4218e-003 -XStrontianite: 9.9558e-001 -XCa: 1.6133e-001 -XSr: 8.3867e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 23 -SrCO3 added: 2.3000e+000 -Log Sigma pi: -9.1985e+000 -XAragonite: 4.2435e-003 -XStrontianite: 9.9576e-001 -XCa: 1.5573e-001 -XSr: 8.4427e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 24 -SrCO3 added: 2.4000e+000 -Log Sigma pi: -9.2012e+000 -XAragonite: 4.0790e-003 -XStrontianite: 9.9592e-001 -XCa: 1.5050e-001 -XSr: 8.4950e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 25 -SrCO3 added: 2.5000e+000 -Log Sigma pi: -9.2036e+000 -XAragonite: 3.9269e-003 -XStrontianite: 9.9607e-001 -XCa: 1.4561e-001 -XSr: 8.5439e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 26 -SrCO3 added: 2.6000e+000 -Log Sigma pi: -9.2059e+000 -XAragonite: 3.7858e-003 -XStrontianite: 9.9621e-001 -XCa: 1.4103e-001 -XSr: 8.5897e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 27 -SrCO3 added: 2.7000e+000 -Log Sigma pi: -9.2080e+000 -XAragonite: 3.6545e-003 -XStrontianite: 9.9635e-001 -XCa: 1.3674e-001 -XSr: 8.6326e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 28 -SrCO3 added: 2.8000e+000 -Log Sigma pi: -9.2100e+000 -XAragonite: 3.5320e-003 -XStrontianite: 9.9647e-001 -XCa: 1.3269e-001 -XSr: 8.6731e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 29 -SrCO3 added: 2.9000e+000 -Log Sigma pi: -9.2119e+000 -XAragonite: 3.4175e-003 -XStrontianite: 9.9658e-001 -XCa: 1.2889e-001 -XSr: 8.7111e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 30 -SrCO3 added: 3 -Log Sigma pi: -9.2137e+000 -XAragonite: 3.3103e-003 -XStrontianite: 9.9669e-001 -XCa: 1.2529e-001 -XSr: 8.7471e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 31 -SrCO3 added: 3.1000e+000 -Log Sigma pi: -9.2153e+000 -XAragonite: 3.2096e-003 -XStrontianite: 9.9679e-001 -XCa: 1.2189e-001 -XSr: 8.7811e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 32 -SrCO3 added: 3.2000e+000 -Log Sigma pi: -9.2169e+000 -XAragonite: 3.1148e-003 -XStrontianite: 9.9689e-001 -XCa: 1.1867e-001 -XSr: 8.8133e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 33 -SrCO3 added: 3.3000e+000 -Log Sigma pi: -9.2184e+000 -XAragonite: 3.0255e-003 -XStrontianite: 9.9697e-001 -XCa: 1.1562e-001 -XSr: 8.8438e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 34 -SrCO3 added: 3.4000e+000 -Log Sigma pi: -9.2198e+000 -XAragonite: 2.9412e-003 -XStrontianite: 9.9706e-001 -XCa: 1.1272e-001 -XSr: 8.8728e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 35 -SrCO3 added: 3.5000e+000 -Log Sigma pi: -9.2211e+000 -XAragonite: 2.8615e-003 -XStrontianite: 9.9714e-001 -XCa: 1.0996e-001 -XSr: 8.9004e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 36 -SrCO3 added: 3.6000e+000 -Log Sigma pi: -9.2223e+000 -XAragonite: 2.7860e-003 -XStrontianite: 9.9721e-001 -XCa: 1.0734e-001 -XSr: 8.9266e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 37 -SrCO3 added: 3.7000e+000 -Log Sigma pi: -9.2235e+000 -XAragonite: 2.7144e-003 -XStrontianite: 9.9729e-001 -XCa: 1.0483e-001 -XSr: 8.9517e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 38 -SrCO3 added: 3.8000e+000 -Log Sigma pi: -9.2247e+000 -XAragonite: 2.6464e-003 -XStrontianite: 9.9735e-001 -XCa: 1.0245e-001 -XSr: 8.9755e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 39 -SrCO3 added: 3.9000e+000 -Log Sigma pi: -9.2258e+000 -XAragonite: 2.5817e-003 -XStrontianite: 9.9742e-001 -XCa: 1.0016e-001 -XSr: 8.9984e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 40 -SrCO3 added: 4 -Log Sigma pi: -9.2268e+000 -XAragonite: 2.5201e-003 -XStrontianite: 9.9748e-001 -XCa: 9.7983e-002 -XSr: 9.0202e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 41 -SrCO3 added: 4.1000e+000 -Log Sigma pi: -9.2278e+000 -XAragonite: 2.4614e-003 -XStrontianite: 9.9754e-001 -XCa: 9.5894e-002 -XSr: 9.0411e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 42 -SrCO3 added: 4.2000e+000 -Log Sigma pi: -9.2287e+000 -XAragonite: 2.4054e-003 -XStrontianite: 9.9759e-001 -XCa: 9.3893e-002 -XSr: 9.0611e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 43 -SrCO3 added: 4.3000e+000 -Log Sigma pi: -9.2296e+000 -XAragonite: 2.3518e-003 -XStrontianite: 9.9765e-001 -XCa: 9.1974e-002 -XSr: 9.0803e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 44 -SrCO3 added: 4.4000e+000 -Log Sigma pi: -9.2305e+000 -XAragonite: 2.3006e-003 -XStrontianite: 9.9770e-001 -XCa: 9.0132e-002 -XSr: 9.0987e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 45 -SrCO3 added: 4.5000e+000 -Log Sigma pi: -9.2313e+000 -XAragonite: 2.2516e-003 -XStrontianite: 9.9775e-001 -XCa: 8.8362e-002 -XSr: 9.1164e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 46 -SrCO3 added: 4.6000e+000 -Log Sigma pi: -9.2321e+000 -XAragonite: 2.2047e-003 -XStrontianite: 9.9780e-001 -XCa: 8.6660e-002 -XSr: 9.1334e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 47 -SrCO3 added: 4.7000e+000 -Log Sigma pi: -9.2329e+000 -XAragonite: 2.1596e-003 -XStrontianite: 9.9784e-001 -XCa: 8.5023e-002 -XSr: 9.1498e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 48 -SrCO3 added: 4.8000e+000 -Log Sigma pi: -9.2336e+000 -XAragonite: 2.1164e-003 -XStrontianite: 9.9788e-001 -XCa: 8.3447e-002 -XSr: 9.1655e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 49 -SrCO3 added: 4.9000e+000 -Log Sigma pi: -9.2344e+000 -XAragonite: 2.0748e-003 -XStrontianite: 9.9793e-001 -XCa: 8.1929e-002 -XSr: 9.1807e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 50 -SrCO3 added: 5 -Log Sigma pi: -9.2350e+000 -XAragonite: 2.0349e-003 -XStrontianite: 9.9797e-001 -XCa: 8.0464e-002 -XSr: 9.1954e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 51 -SrCO3 added: 5.1000e+000 -Log Sigma pi: -9.2357e+000 -XAragonite: 1.9965e-003 -XStrontianite: 9.9800e-001 -XCa: 7.9051e-002 -XSr: 9.2095e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 52 -SrCO3 added: 5.2000e+000 -Log Sigma pi: -9.2363e+000 -XAragonite: 1.9595e-003 -XStrontianite: 9.9804e-001 -XCa: 7.7687e-002 -XSr: 9.2231e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 53 -SrCO3 added: 5.3000e+000 -Log Sigma pi: -9.2369e+000 -XAragonite: 1.9238e-003 -XStrontianite: 9.9808e-001 -XCa: 7.6370e-002 -XSr: 9.2363e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 54 -SrCO3 added: 5.4000e+000 -Log Sigma pi: -9.2375e+000 -XAragonite: 1.8895e-003 -XStrontianite: 9.9811e-001 -XCa: 7.5096e-002 -XSr: 9.2490e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 55 -SrCO3 added: 5.5000e+000 -Log Sigma pi: -9.2381e+000 -XAragonite: 1.8563e-003 -XStrontianite: 9.9814e-001 -XCa: 7.3864e-002 -XSr: 9.2614e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 56 -SrCO3 added: 5.6000e+000 -Log Sigma pi: -9.2387e+000 -XAragonite: 1.8243e-003 -XStrontianite: 9.9818e-001 -XCa: 7.2672e-002 -XSr: 9.2733e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 57 -SrCO3 added: 5.7000e+000 -Log Sigma pi: -9.2392e+000 -XAragonite: 1.7934e-003 -XStrontianite: 9.9821e-001 -XCa: 7.1518e-002 -XSr: 9.2848e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 58 -SrCO3 added: 5.8000e+000 -Log Sigma pi: -9.2397e+000 -XAragonite: 1.7635e-003 -XStrontianite: 9.9824e-001 -XCa: 7.0400e-002 -XSr: 9.2960e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 59 -SrCO3 added: 5.9000e+000 -Log Sigma pi: -9.2402e+000 -XAragonite: 1.7345e-003 -XStrontianite: 9.9827e-001 -XCa: 6.9317e-002 -XSr: 9.3068e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 60 -SrCO3 added: 6 -Log Sigma pi: -9.2407e+000 -XAragonite: 1.7066e-003 -XStrontianite: 9.9829e-001 -XCa: 6.8266e-002 -XSr: 9.3173e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 61 -SrCO3 added: 6.1000e+000 -Log Sigma pi: -9.2412e+000 -XAragonite: 1.6795e-003 -XStrontianite: 9.9832e-001 -XCa: 6.7247e-002 -XSr: 9.3275e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 62 -SrCO3 added: 6.2000e+000 -Log Sigma pi: -9.2416e+000 -XAragonite: 1.6532e-003 -XStrontianite: 9.9835e-001 -XCa: 6.6258e-002 -XSr: 9.3374e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 63 -SrCO3 added: 6.3000e+000 -Log Sigma pi: -9.2420e+000 -XAragonite: 1.6278e-003 -XStrontianite: 9.9837e-001 -XCa: 6.5297e-002 -XSr: 9.3470e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 64 -SrCO3 added: 6.4000e+000 -Log Sigma pi: -9.2425e+000 -XAragonite: 1.6031e-003 -XStrontianite: 9.9840e-001 -XCa: 6.4364e-002 -XSr: 9.3564e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 65 -SrCO3 added: 6.5000e+000 -Log Sigma pi: -9.2429e+000 -XAragonite: 1.5792e-003 -XStrontianite: 9.9842e-001 -XCa: 6.3457e-002 -XSr: 9.3654e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 66 -SrCO3 added: 6.6000e+000 -Log Sigma pi: -9.2433e+000 -XAragonite: 1.5560e-003 -XStrontianite: 9.9844e-001 -XCa: 6.2576e-002 -XSr: 9.3742e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 67 -SrCO3 added: 6.7000e+000 -Log Sigma pi: -9.2437e+000 -XAragonite: 1.5334e-003 -XStrontianite: 9.9847e-001 -XCa: 6.1718e-002 -XSr: 9.3828e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 68 -SrCO3 added: 6.8000e+000 -Log Sigma pi: -9.2441e+000 -XAragonite: 1.5115e-003 -XStrontianite: 9.9849e-001 -XCa: 6.0884e-002 -XSr: 9.3912e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 69 -SrCO3 added: 6.9000e+000 -Log Sigma pi: -9.2444e+000 -XAragonite: 1.4902e-003 -XStrontianite: 9.9851e-001 -XCa: 6.0073e-002 -XSr: 9.3993e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 70 -SrCO3 added: 7 -Log Sigma pi: -9.2448e+000 -XAragonite: 1.4695e-003 -XStrontianite: 9.9853e-001 -XCa: 5.9282e-002 -XSr: 9.4072e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 71 -SrCO3 added: 7.1000e+000 -Log Sigma pi: -9.2451e+000 -XAragonite: 1.4494e-003 -XStrontianite: 9.9855e-001 -XCa: 5.8512e-002 -XSr: 9.4149e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 72 -SrCO3 added: 7.2000e+000 -Log Sigma pi: -9.2455e+000 -XAragonite: 1.4298e-003 -XStrontianite: 9.9857e-001 -XCa: 5.7762e-002 -XSr: 9.4224e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 73 -SrCO3 added: 7.3000e+000 -Log Sigma pi: -9.2458e+000 -XAragonite: 1.4108e-003 -XStrontianite: 9.9859e-001 -XCa: 5.7031e-002 -XSr: 9.4297e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 74 -SrCO3 added: 7.4000e+000 -Log Sigma pi: -9.2461e+000 -XAragonite: 1.3922e-003 -XStrontianite: 9.9861e-001 -XCa: 5.6318e-002 -XSr: 9.4368e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 75 -SrCO3 added: 7.5000e+000 -Log Sigma pi: -9.2465e+000 -XAragonite: 1.3741e-003 -XStrontianite: 9.9863e-001 -XCa: 5.5623e-002 -XSr: 9.4438e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 76 -SrCO3 added: 7.6000e+000 -Log Sigma pi: -9.2468e+000 -XAragonite: 1.3565e-003 -XStrontianite: 9.9864e-001 -XCa: 5.4944e-002 -XSr: 9.4506e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 77 -SrCO3 added: 7.7000e+000 -Log Sigma pi: -9.2471e+000 -XAragonite: 1.3393e-003 -XStrontianite: 9.9866e-001 -XCa: 5.4282e-002 -XSr: 9.4572e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 78 -SrCO3 added: 7.8000e+000 -Log Sigma pi: -9.2474e+000 -XAragonite: 1.3226e-003 -XStrontianite: 9.9868e-001 -XCa: 5.3636e-002 -XSr: 9.4636e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 79 -SrCO3 added: 7.9000e+000 -Log Sigma pi: -9.2476e+000 -XAragonite: 1.3063e-003 -XStrontianite: 9.9869e-001 -XCa: 5.3005e-002 -XSr: 9.4699e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 80 -SrCO3 added: 8 -Log Sigma pi: -9.2479e+000 -XAragonite: 1.2903e-003 -XStrontianite: 9.9871e-001 -XCa: 5.2389e-002 -XSr: 9.4761e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 81 -SrCO3 added: 8.1000e+000 -Log Sigma pi: -9.2482e+000 -XAragonite: 1.2748e-003 -XStrontianite: 9.9873e-001 -XCa: 5.1787e-002 -XSr: 9.4821e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 82 -SrCO3 added: 8.2000e+000 -Log Sigma pi: -9.2485e+000 -XAragonite: 1.2596e-003 -XStrontianite: 9.9874e-001 -XCa: 5.1199e-002 -XSr: 9.4880e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 83 -SrCO3 added: 8.3000e+000 -Log Sigma pi: -9.2487e+000 -XAragonite: 1.2448e-003 -XStrontianite: 9.9876e-001 -XCa: 5.0623e-002 -XSr: 9.4938e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 84 -SrCO3 added: 8.4000e+000 -Log Sigma pi: -9.2490e+000 -XAragonite: 1.2303e-003 -XStrontianite: 9.9877e-001 -XCa: 5.0061e-002 -XSr: 9.4994e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 85 -SrCO3 added: 8.5000e+000 -Log Sigma pi: -9.2492e+000 -XAragonite: 1.2162e-003 -XStrontianite: 9.9878e-001 -XCa: 4.9511e-002 -XSr: 9.5049e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 86 -SrCO3 added: 8.6000e+000 -Log Sigma pi: -9.2495e+000 -XAragonite: 1.2024e-003 -XStrontianite: 9.9880e-001 -XCa: 4.8973e-002 -XSr: 9.5103e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 87 -SrCO3 added: 8.7000e+000 -Log Sigma pi: -9.2497e+000 -XAragonite: 1.1889e-003 -XStrontianite: 9.9881e-001 -XCa: 4.8447e-002 -XSr: 9.5155e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 88 -SrCO3 added: 8.8000e+000 -Log Sigma pi: -9.2499e+000 -XAragonite: 1.1757e-003 -XStrontianite: 9.9882e-001 -XCa: 4.7931e-002 -XSr: 9.5207e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 89 -SrCO3 added: 8.9000e+000 -Log Sigma pi: -9.2502e+000 -XAragonite: 1.1628e-003 -XStrontianite: 9.9884e-001 -XCa: 4.7427e-002 -XSr: 9.5257e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 90 -SrCO3 added: 9 -Log Sigma pi: -9.2504e+000 -XAragonite: 1.1501e-003 -XStrontianite: 9.9885e-001 -XCa: 4.6933e-002 -XSr: 9.5307e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 91 -SrCO3 added: 9.1000e+000 -Log Sigma pi: -9.2506e+000 -XAragonite: 1.1378e-003 -XStrontianite: 9.9886e-001 -XCa: 4.6449e-002 -XSr: 9.5355e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 92 -SrCO3 added: 9.2000e+000 -Log Sigma pi: -9.2508e+000 -XAragonite: 1.1257e-003 -XStrontianite: 9.9887e-001 -XCa: 4.5975e-002 -XSr: 9.5402e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 93 -SrCO3 added: 9.3000e+000 -Log Sigma pi: -9.2510e+000 -XAragonite: 1.1138e-003 -XStrontianite: 9.9889e-001 -XCa: 4.5511e-002 -XSr: 9.5449e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 94 -SrCO3 added: 9.4000e+000 -Log Sigma pi: -9.2512e+000 -XAragonite: 1.1022e-003 -XStrontianite: 9.9890e-001 -XCa: 4.5056e-002 -XSr: 9.5494e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 95 -SrCO3 added: 9.5000e+000 -Log Sigma pi: -9.2514e+000 -XAragonite: 1.0909e-003 -XStrontianite: 9.9891e-001 -XCa: 4.4610e-002 -XSr: 9.5539e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 96 -SrCO3 added: 9.6000e+000 -Log Sigma pi: -9.2516e+000 -XAragonite: 1.0797e-003 -XStrontianite: 9.9892e-001 -XCa: 4.4173e-002 -XSr: 9.5583e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 97 -SrCO3 added: 9.7000e+000 -Log Sigma pi: -9.2518e+000 -XAragonite: 1.0688e-003 -XStrontianite: 9.9893e-001 -XCa: 4.3744e-002 -XSr: 9.5626e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 98 -SrCO3 added: 9.8000e+000 -Log Sigma pi: -9.2520e+000 -XAragonite: 1.0582e-003 -XStrontianite: 9.9894e-001 -XCa: 4.3324e-002 -XSr: 9.5668e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 99 -SrCO3 added: 9.9000e+000 -Log Sigma pi: -9.2522e+000 -XAragonite: 1.0477e-003 -XStrontianite: 9.9895e-001 -XCa: 4.2911e-002 -XSr: 9.5709e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -----------------------------------User print----------------------------------- - -Simulation number: 6 -Reaction step number: 100 -SrCO3 added: 10 -Log Sigma pi: -9.2524e+000 -XAragonite: 1.0374e-003 -XStrontianite: 9.9896e-001 -XCa: 4.2507e-002 -XSr: 9.5749e-001 -Misc 1: 4.8032e-003 -Misc 2: 8.5786e-001 - -------------------------------- -End of Run after 1.352 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex10.sel b/phreeqc3-examples/examples_pc/ex10.sel deleted file mode 100644 index 6a891ddb..00000000 --- a/phreeqc3-examples/examples_pc/ex10.sel +++ /dev/null @@ -1,621 +0,0 @@ - reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront - 1.0000e-005 -8.3356e+000 9.9996e-001 4.1861e-005 9.9906e-001 9.4386e-004 1.0000e-010 1.0000e-010 6.5385e-006 2.7372e-010 - 2.0000e-005 -8.3352e+000 9.9992e-001 8.3830e-005 9.9811e-001 1.8871e-003 1.0000e-010 1.0000e-010 1.3075e-005 1.0962e-009 - 3.0000e-005 -8.3348e+000 9.9987e-001 1.2591e-004 9.9717e-001 2.8296e-003 1.0000e-010 1.0000e-010 1.9609e-005 2.4693e-009 - 4.0000e-005 -8.3345e+000 9.9983e-001 1.6809e-004 9.9623e-001 3.7714e-003 1.0000e-010 1.0000e-010 2.6142e-005 4.3950e-009 - 5.0000e-005 -8.3341e+000 9.9979e-001 2.1039e-004 9.9529e-001 4.7126e-003 1.0000e-010 1.0000e-010 3.2672e-005 6.8752e-009 - 6.0000e-005 -8.3337e+000 9.9975e-001 2.5279e-004 9.9435e-001 5.6532e-003 1.0000e-010 1.0000e-010 3.9200e-005 9.9120e-009 - 7.0000e-005 -8.3333e+000 9.9970e-001 2.9531e-004 9.9341e-001 6.5930e-003 1.0000e-010 1.0000e-010 4.5726e-005 1.3507e-008 - 8.0000e-005 -8.3329e+000 9.9966e-001 3.3794e-004 9.9247e-001 7.5322e-003 1.0000e-010 1.0000e-010 5.2249e-005 1.7663e-008 - 9.0000e-005 -8.3325e+000 9.9962e-001 3.8068e-004 9.9153e-001 8.4707e-003 1.0000e-010 1.0000e-010 5.8771e-005 2.2381e-008 - 1.0000e-004 -8.3322e+000 9.9958e-001 4.2353e-004 9.9059e-001 9.4086e-003 1.0000e-010 1.0000e-010 6.5291e-005 2.7664e-008 - 1.1000e-004 -8.3318e+000 9.9953e-001 4.6649e-004 9.8965e-001 1.0346e-002 1.0000e-010 1.0000e-010 7.1808e-005 3.3513e-008 - 1.2000e-004 -8.3314e+000 9.9949e-001 5.0956e-004 9.8872e-001 1.1282e-002 1.0000e-010 1.0000e-010 7.8323e-005 3.9931e-008 - 1.3000e-004 -8.3310e+000 9.9945e-001 5.5275e-004 9.8778e-001 1.2218e-002 1.0000e-010 1.0000e-010 8.4837e-005 4.6920e-008 - 1.4000e-004 -8.3306e+000 9.9940e-001 5.9605e-004 9.8685e-001 1.3153e-002 1.0000e-010 1.0000e-010 9.1348e-005 5.4481e-008 - 1.5000e-004 -8.3302e+000 9.9936e-001 6.3947e-004 9.8591e-001 1.4088e-002 1.0000e-010 1.0000e-010 9.7857e-005 6.2616e-008 - 1.6000e-004 -8.3299e+000 9.9932e-001 6.8300e-004 9.8498e-001 1.5022e-002 1.0000e-010 1.0000e-010 1.0436e-004 7.1329e-008 - 1.7000e-004 -8.3295e+000 9.9927e-001 7.2664e-004 9.8405e-001 1.5955e-002 1.0000e-010 1.0000e-010 1.1087e-004 8.0621e-008 - 1.8000e-004 -8.3291e+000 9.9923e-001 7.7041e-004 9.8311e-001 1.6887e-002 1.0000e-010 1.0000e-010 1.1737e-004 9.0493e-008 - 1.9000e-004 -8.3287e+000 9.9919e-001 8.1428e-004 9.8218e-001 1.7819e-002 1.0000e-010 1.0000e-010 1.2387e-004 1.0095e-007 - 2.0000e-004 -8.3283e+000 9.9914e-001 8.5828e-004 9.8125e-001 1.8750e-002 1.0000e-010 1.0000e-010 1.3037e-004 1.1199e-007 - 2.1000e-004 -8.3279e+000 9.9910e-001 9.0239e-004 9.8032e-001 1.9681e-002 1.0000e-010 1.0000e-010 1.3687e-004 1.2362e-007 - 2.2000e-004 -8.3275e+000 9.9905e-001 9.4662e-004 9.7939e-001 2.0611e-002 1.0000e-010 1.0000e-010 1.4336e-004 1.3584e-007 - 2.3000e-004 -8.3272e+000 9.9901e-001 9.9096e-004 9.7846e-001 2.1540e-002 1.0000e-010 1.0000e-010 1.4985e-004 1.4865e-007 - 2.4000e-004 -8.3268e+000 9.9896e-001 1.0354e-003 9.7753e-001 2.2468e-002 1.0000e-010 1.0000e-010 1.5634e-004 1.6205e-007 - 2.5000e-004 -8.3264e+000 9.9892e-001 1.0800e-003 9.7660e-001 2.3396e-002 1.0000e-010 1.0000e-010 1.6283e-004 1.7605e-007 - 2.6000e-004 -8.3260e+000 9.9888e-001 1.1247e-003 9.7568e-001 2.4323e-002 1.0000e-010 1.0000e-010 1.6932e-004 1.9065e-007 - 2.7000e-004 -8.3256e+000 9.9883e-001 1.1695e-003 9.7475e-001 2.5250e-002 1.0000e-010 1.0000e-010 1.7580e-004 2.0585e-007 - 2.8000e-004 -8.3252e+000 9.9879e-001 1.2145e-003 9.7382e-001 2.6176e-002 1.0000e-010 1.0000e-010 1.8228e-004 2.2165e-007 - 2.9000e-004 -8.3248e+000 9.9874e-001 1.2596e-003 9.7290e-001 2.7101e-002 1.0000e-010 1.0000e-010 1.8876e-004 2.3805e-007 - 3.0000e-004 -8.3245e+000 9.9870e-001 1.3047e-003 9.7197e-001 2.8025e-002 1.0000e-010 1.0000e-010 1.9524e-004 2.5507e-007 - 3.1000e-004 -8.3241e+000 9.9865e-001 1.3501e-003 9.7105e-001 2.8949e-002 1.0000e-010 1.0000e-010 2.0171e-004 2.7269e-007 - 3.2000e-004 -8.3237e+000 9.9860e-001 1.3955e-003 9.7013e-001 2.9872e-002 1.0000e-010 1.0000e-010 2.0819e-004 2.9093e-007 - 3.3000e-004 -8.3233e+000 9.9856e-001 1.4410e-003 9.6921e-001 3.0795e-002 1.0000e-010 1.0000e-010 2.1466e-004 3.0977e-007 - 3.4000e-004 -8.3229e+000 9.9851e-001 1.4867e-003 9.6828e-001 3.1717e-002 1.0000e-010 1.0000e-010 2.2112e-004 3.2924e-007 - 3.5000e-004 -8.3225e+000 9.9847e-001 1.5325e-003 9.6736e-001 3.2638e-002 1.0000e-010 1.0000e-010 2.2759e-004 3.4932e-007 - 3.6000e-004 -8.3221e+000 9.9842e-001 1.5785e-003 9.6644e-001 3.3558e-002 1.0000e-010 1.0000e-010 2.3406e-004 3.7003e-007 - 3.7000e-004 -8.3218e+000 9.9838e-001 1.6245e-003 9.6552e-001 3.4478e-002 1.0000e-010 1.0000e-010 2.4052e-004 3.9136e-007 - 3.8000e-004 -8.3214e+000 9.9833e-001 1.6707e-003 9.6460e-001 3.5397e-002 1.0000e-010 1.0000e-010 2.4698e-004 4.1331e-007 - 3.9000e-004 -8.3210e+000 9.9828e-001 1.7170e-003 9.6368e-001 3.6316e-002 1.0000e-010 1.0000e-010 2.5344e-004 4.3590e-007 - 4.0000e-004 -8.3206e+000 9.9824e-001 1.7634e-003 9.6277e-001 3.7234e-002 1.0000e-010 1.0000e-010 2.5989e-004 4.5911e-007 - 4.1000e-004 -8.3202e+000 9.9819e-001 1.8100e-003 9.6185e-001 3.8151e-002 1.0000e-010 1.0000e-010 2.6634e-004 4.8296e-007 - 4.2000e-004 -8.3198e+000 9.9814e-001 1.8567e-003 9.6093e-001 3.9067e-002 1.0000e-010 1.0000e-010 2.7280e-004 5.0744e-007 - 4.3000e-004 -8.3194e+000 9.9810e-001 1.9035e-003 9.6002e-001 3.9983e-002 1.0000e-010 1.0000e-010 2.7924e-004 5.3256e-007 - 4.4000e-004 -8.3191e+000 9.9805e-001 1.9505e-003 9.5910e-001 4.0898e-002 1.0000e-010 1.0000e-010 2.8569e-004 5.5832e-007 - 4.5000e-004 -8.3187e+000 9.9800e-001 1.9975e-003 9.5819e-001 4.1813e-002 1.0000e-010 1.0000e-010 2.9214e-004 5.8473e-007 - 4.6000e-004 -8.3183e+000 9.9796e-001 2.0448e-003 9.5727e-001 4.2727e-002 1.0000e-010 1.0000e-010 2.9858e-004 6.1177e-007 - 4.7000e-004 -8.3179e+000 9.9791e-001 2.0921e-003 9.5636e-001 4.3640e-002 1.0000e-010 1.0000e-010 3.0502e-004 6.3947e-007 - 4.8000e-004 -8.3175e+000 9.9786e-001 2.1396e-003 9.5545e-001 4.4552e-002 1.0000e-010 1.0000e-010 3.1146e-004 6.6782e-007 - 4.9000e-004 -8.3171e+000 9.9781e-001 2.1872e-003 9.5454e-001 4.5464e-002 1.0000e-010 1.0000e-010 3.1790e-004 6.9682e-007 - 5.0000e-004 -8.3167e+000 9.9777e-001 2.2349e-003 9.5362e-001 4.6375e-002 1.0000e-010 1.0000e-010 3.2433e-004 7.2648e-007 - 5.1000e-004 -8.3164e+000 9.9772e-001 2.2828e-003 9.5271e-001 4.7286e-002 1.0000e-010 1.0000e-010 3.3076e-004 7.5679e-007 - 5.2000e-004 -8.3160e+000 9.9767e-001 2.3308e-003 9.5180e-001 4.8196e-002 1.0000e-010 1.0000e-010 3.3719e-004 7.8776e-007 - 5.3000e-004 -8.3156e+000 9.9762e-001 2.3790e-003 9.5090e-001 4.9105e-002 1.0000e-010 1.0000e-010 3.4362e-004 8.1940e-007 - 5.4000e-004 -8.3152e+000 9.9757e-001 2.4272e-003 9.4999e-001 5.0013e-002 1.0000e-010 1.0000e-010 3.5004e-004 8.5171e-007 - 5.5000e-004 -8.3148e+000 9.9752e-001 2.4756e-003 9.4908e-001 5.0921e-002 1.0000e-010 1.0000e-010 3.5647e-004 8.8468e-007 - 5.6000e-004 -8.3144e+000 9.9748e-001 2.5242e-003 9.4817e-001 5.1828e-002 1.0000e-010 1.0000e-010 3.6289e-004 9.1832e-007 - 5.7000e-004 -8.3140e+000 9.9743e-001 2.5729e-003 9.4727e-001 5.2735e-002 1.0000e-010 1.0000e-010 3.6931e-004 9.5264e-007 - 5.8000e-004 -8.3136e+000 9.9738e-001 2.6217e-003 9.4636e-001 5.3641e-002 1.0000e-010 1.0000e-010 3.7572e-004 9.8763e-007 - 5.9000e-004 -8.3133e+000 9.9733e-001 2.6707e-003 9.4545e-001 5.4546e-002 1.0000e-010 1.0000e-010 3.8214e-004 1.0233e-006 - 6.0000e-004 -8.3129e+000 9.9728e-001 2.7198e-003 9.4455e-001 5.5450e-002 1.0000e-010 1.0000e-010 3.8855e-004 1.0597e-006 - 6.1000e-004 -8.3125e+000 9.9723e-001 2.7690e-003 9.4365e-001 5.6354e-002 1.0000e-010 1.0000e-010 3.9496e-004 1.0967e-006 - 6.2000e-004 -8.3121e+000 9.9718e-001 2.8184e-003 9.4274e-001 5.7257e-002 1.0000e-010 1.0000e-010 4.0137e-004 1.1344e-006 - 6.3000e-004 -8.3117e+000 9.9713e-001 2.8680e-003 9.4184e-001 5.8160e-002 1.0000e-010 1.0000e-010 4.0778e-004 1.1728e-006 - 6.4000e-004 -8.3113e+000 9.9708e-001 2.9176e-003 9.4094e-001 5.9062e-002 1.0000e-010 1.0000e-010 4.1418e-004 1.2120e-006 - 6.5000e-004 -8.3109e+000 9.9703e-001 2.9674e-003 9.4004e-001 5.9963e-002 1.0000e-010 1.0000e-010 4.2058e-004 1.2518e-006 - 6.6000e-004 -8.3105e+000 9.9698e-001 3.0174e-003 9.3914e-001 6.0863e-002 1.0000e-010 1.0000e-010 4.2698e-004 1.2923e-006 - 6.7000e-004 -8.3102e+000 9.9693e-001 3.0675e-003 9.3824e-001 6.1763e-002 1.0000e-010 1.0000e-010 4.3338e-004 1.3335e-006 - 6.8000e-004 -8.3098e+000 9.9688e-001 3.1178e-003 9.3734e-001 6.2662e-002 1.0000e-010 1.0000e-010 4.3977e-004 1.3754e-006 - 6.9000e-004 -8.3094e+000 9.9683e-001 3.1681e-003 9.3644e-001 6.3561e-002 1.0000e-010 1.0000e-010 4.4617e-004 1.4180e-006 - 7.0000e-004 -8.3090e+000 9.9678e-001 3.2187e-003 9.3554e-001 6.4459e-002 1.0000e-010 1.0000e-010 4.5256e-004 1.4613e-006 - 7.1000e-004 -8.3086e+000 9.9673e-001 3.2694e-003 9.3464e-001 6.5356e-002 1.0000e-010 1.0000e-010 4.5895e-004 1.5054e-006 - 7.2000e-004 -8.3082e+000 9.9668e-001 3.3202e-003 9.3375e-001 6.6253e-002 1.0000e-010 1.0000e-010 4.6533e-004 1.5501e-006 - 7.3000e-004 -8.3078e+000 9.9663e-001 3.3712e-003 9.3285e-001 6.7148e-002 1.0000e-010 1.0000e-010 4.7172e-004 1.5956e-006 - 7.4000e-004 -8.3074e+000 9.9658e-001 3.4223e-003 9.3196e-001 6.8044e-002 1.0000e-010 1.0000e-010 4.7810e-004 1.6418e-006 - 7.5000e-004 -8.3071e+000 9.9653e-001 3.4736e-003 9.3106e-001 6.8938e-002 1.0000e-010 1.0000e-010 4.8448e-004 1.6887e-006 - 7.6000e-004 -8.3067e+000 9.9647e-001 3.5250e-003 9.3017e-001 6.9832e-002 1.0000e-010 1.0000e-010 4.9086e-004 1.7364e-006 - 7.7000e-004 -8.3063e+000 9.9642e-001 3.5766e-003 9.2927e-001 7.0725e-002 1.0000e-010 1.0000e-010 4.9723e-004 1.7848e-006 - 7.8000e-004 -8.3059e+000 9.9637e-001 3.6283e-003 9.2838e-001 7.1618e-002 1.0000e-010 1.0000e-010 5.0360e-004 1.8339e-006 - 7.9000e-004 -8.3055e+000 9.9632e-001 3.6802e-003 9.2749e-001 7.2510e-002 1.0000e-010 1.0000e-010 5.0997e-004 1.8838e-006 - 8.0000e-004 -8.3051e+000 9.9627e-001 3.7323e-003 9.2660e-001 7.3401e-002 1.0000e-010 1.0000e-010 5.1634e-004 1.9344e-006 - 8.1000e-004 -8.3047e+000 9.9622e-001 3.7845e-003 9.2571e-001 7.4291e-002 1.0000e-010 1.0000e-010 5.2271e-004 1.9857e-006 - 8.2000e-004 -8.3043e+000 9.9616e-001 3.8368e-003 9.2482e-001 7.5181e-002 1.0000e-010 1.0000e-010 5.2907e-004 2.0378e-006 - 8.3000e-004 -8.3039e+000 9.9611e-001 3.8893e-003 9.2393e-001 7.6070e-002 1.0000e-010 1.0000e-010 5.3544e-004 2.0906e-006 - 8.4000e-004 -8.3036e+000 9.9606e-001 3.9420e-003 9.2304e-001 7.6959e-002 1.0000e-010 1.0000e-010 5.4180e-004 2.1442e-006 - 8.5000e-004 -8.3032e+000 9.9601e-001 3.9948e-003 9.2215e-001 7.7847e-002 1.0000e-010 1.0000e-010 5.4815e-004 2.1986e-006 - 8.6000e-004 -8.3028e+000 9.9595e-001 4.0478e-003 9.2127e-001 7.8734e-002 1.0000e-010 1.0000e-010 5.5451e-004 2.2537e-006 - 8.7000e-004 -8.3024e+000 9.9590e-001 4.1009e-003 9.2038e-001 7.9621e-002 1.0000e-010 1.0000e-010 5.6086e-004 2.3095e-006 - 8.8000e-004 -8.3020e+000 9.9585e-001 4.1542e-003 9.1949e-001 8.0506e-002 1.0000e-010 1.0000e-010 5.6721e-004 2.3662e-006 - 8.9000e-004 -8.3016e+000 9.9579e-001 4.2077e-003 9.1861e-001 8.1392e-002 1.0000e-010 1.0000e-010 5.7356e-004 2.4236e-006 - 9.0000e-004 -8.3012e+000 9.9574e-001 4.2613e-003 9.1772e-001 8.2276e-002 1.0000e-010 1.0000e-010 5.7991e-004 2.4818e-006 - 9.1000e-004 -8.3008e+000 9.9568e-001 4.3151e-003 9.1684e-001 8.3160e-002 1.0000e-010 1.0000e-010 5.8625e-004 2.5407e-006 - 9.2000e-004 -8.3004e+000 9.9563e-001 4.3690e-003 9.1596e-001 8.4043e-002 1.0000e-010 1.0000e-010 5.9260e-004 2.6004e-006 - 9.3000e-004 -8.3001e+000 9.9558e-001 4.4231e-003 9.1507e-001 8.4926e-002 1.0000e-010 1.0000e-010 5.9894e-004 2.6610e-006 - 9.4000e-004 -8.2997e+000 9.9552e-001 4.4774e-003 9.1419e-001 8.5808e-002 1.0000e-010 1.0000e-010 6.0527e-004 2.7223e-006 - 9.5000e-004 -8.2993e+000 9.9547e-001 4.5319e-003 9.1331e-001 8.6689e-002 1.0000e-010 1.0000e-010 6.1161e-004 2.7843e-006 - 9.6000e-004 -8.2989e+000 9.9541e-001 4.5865e-003 9.1243e-001 8.7570e-002 1.0000e-010 1.0000e-010 6.1794e-004 2.8472e-006 - 9.7000e-004 -8.2985e+000 9.9536e-001 4.6412e-003 9.1155e-001 8.8449e-002 1.0000e-010 1.0000e-010 6.2427e-004 2.9109e-006 - 9.8000e-004 -8.2981e+000 9.9530e-001 4.6962e-003 9.1067e-001 8.9329e-002 1.0000e-010 1.0000e-010 6.3060e-004 2.9754e-006 - 9.9000e-004 -8.2977e+000 9.9525e-001 4.7513e-003 9.0979e-001 9.0207e-002 1.0000e-010 1.0000e-010 6.3693e-004 3.0407e-006 - 1.0000e-003 -8.2974e+000 9.9426e-001 5.7398e-003 9.0897e-001 9.1032e-002 6.4587e-004 7.0992e-007 6.4287e-004 3.7113e-006 - 1.0100e-003 -8.2974e+000 9.7912e-001 2.0883e-002 9.0897e-001 9.1032e-002 6.4421e-004 1.2376e-005 6.4287e-004 1.3711e-005 - 1.0200e-003 -8.2974e+000 9.6443e-001 3.5571e-002 9.0897e-001 9.1032e-002 6.4254e-004 2.4042e-005 6.4287e-004 2.3711e-005 - 1.0300e-003 -8.2974e+000 9.5017e-001 4.9826e-002 9.0897e-001 9.1032e-002 6.4087e-004 3.5709e-005 6.4287e-004 3.3711e-005 - 1.0400e-003 -8.2974e+000 9.3633e-001 6.3665e-002 9.0897e-001 9.1032e-002 6.3921e-004 4.7375e-005 6.4287e-004 4.3711e-005 - 1.0500e-003 -8.2974e+000 9.2289e-001 7.7107e-002 9.0897e-001 9.1032e-002 6.3754e-004 5.9041e-005 6.4287e-004 5.3711e-005 - 1.0600e-003 -8.2974e+000 9.0983e-001 9.0168e-002 9.0897e-001 9.1032e-002 6.3587e-004 7.0707e-005 6.4287e-004 6.3711e-005 - 1.0700e-003 -8.2974e+000 8.9713e-001 1.0287e-001 9.0897e-001 9.1032e-002 6.3421e-004 8.2373e-005 6.4287e-004 7.3711e-005 - 1.0800e-003 -8.2974e+000 8.8479e-001 1.1521e-001 9.0897e-001 9.1032e-002 6.3254e-004 9.4040e-005 6.4287e-004 8.3711e-005 - 1.0900e-003 -8.2974e+000 8.7278e-001 1.2722e-001 9.0897e-001 9.1032e-002 6.3088e-004 1.0571e-004 6.4287e-004 9.3711e-005 - 1.1000e-003 -8.2974e+000 8.6109e-001 1.3891e-001 9.0897e-001 9.1032e-002 6.2921e-004 1.1737e-004 6.4287e-004 1.0371e-004 - 1.1100e-003 -8.2974e+000 8.4970e-001 1.5030e-001 9.0897e-001 9.1032e-002 6.2754e-004 1.2904e-004 6.4287e-004 1.1371e-004 - 1.1200e-003 -8.2974e+000 8.3862e-001 1.6138e-001 9.0897e-001 9.1032e-002 6.2588e-004 1.4070e-004 6.4287e-004 1.2371e-004 - 1.1300e-003 -8.2974e+000 8.2782e-001 1.7218e-001 9.0897e-001 9.1032e-002 6.2421e-004 1.5237e-004 6.4287e-004 1.3371e-004 - 1.1400e-003 -8.2974e+000 8.1730e-001 1.8270e-001 9.0897e-001 9.1032e-002 6.2254e-004 1.6404e-004 6.4287e-004 1.4371e-004 - 1.1500e-003 -8.2974e+000 8.0704e-001 1.9296e-001 9.0897e-001 9.1032e-002 6.2088e-004 1.7570e-004 6.4287e-004 1.5371e-004 - 1.1600e-003 -8.2974e+000 7.9703e-001 2.0297e-001 9.0897e-001 9.1032e-002 6.1921e-004 1.8737e-004 6.4287e-004 1.6371e-004 - 1.1700e-003 -8.2974e+000 7.8727e-001 2.1273e-001 9.0897e-001 9.1032e-002 6.1755e-004 1.9904e-004 6.4287e-004 1.7371e-004 - 1.1800e-003 -8.2974e+000 7.7775e-001 2.2225e-001 9.0897e-001 9.1032e-002 6.1588e-004 2.1070e-004 6.4287e-004 1.8371e-004 - 1.1900e-003 -8.2974e+000 7.6845e-001 2.3155e-001 9.0897e-001 9.1032e-002 6.1421e-004 2.2237e-004 6.4287e-004 1.9371e-004 - 1.2000e-003 -8.2974e+000 7.5937e-001 2.4063e-001 9.0897e-001 9.1032e-002 6.1255e-004 2.3403e-004 6.4287e-004 2.0371e-004 - 1.2100e-003 -8.2974e+000 7.5051e-001 2.4949e-001 9.0897e-001 9.1032e-002 6.1088e-004 2.4570e-004 6.4287e-004 2.1371e-004 - 1.2200e-003 -8.2974e+000 7.4185e-001 2.5815e-001 9.0897e-001 9.1032e-002 6.0922e-004 2.5737e-004 6.4287e-004 2.2371e-004 - 1.2300e-003 -8.2974e+000 7.3338e-001 2.6662e-001 9.0897e-001 9.1032e-002 6.0755e-004 2.6903e-004 6.4287e-004 2.3371e-004 - 1.2400e-003 -8.2974e+000 7.2511e-001 2.7489e-001 9.0897e-001 9.1032e-002 6.0588e-004 2.8070e-004 6.4287e-004 2.4371e-004 - 1.2500e-003 -8.2974e+000 7.1702e-001 2.8298e-001 9.0897e-001 9.1032e-002 6.0422e-004 2.9236e-004 6.4287e-004 2.5371e-004 - 1.2600e-003 -8.2974e+000 7.0911e-001 2.9089e-001 9.0897e-001 9.1032e-002 6.0255e-004 3.0403e-004 6.4287e-004 2.6371e-004 - 1.2700e-003 -8.2974e+000 7.0138e-001 2.9862e-001 9.0897e-001 9.1032e-002 6.0088e-004 3.1570e-004 6.4287e-004 2.7371e-004 - 1.2800e-003 -8.2974e+000 6.9381e-001 3.0619e-001 9.0897e-001 9.1032e-002 5.9922e-004 3.2736e-004 6.4287e-004 2.8371e-004 - 1.2900e-003 -8.2974e+000 6.8640e-001 3.1360e-001 9.0897e-001 9.1032e-002 5.9755e-004 3.3903e-004 6.4287e-004 2.9371e-004 - 1.3000e-003 -8.2974e+000 6.7915e-001 3.2085e-001 9.0897e-001 9.1032e-002 5.9589e-004 3.5070e-004 6.4287e-004 3.0371e-004 - 1.3100e-003 -8.2974e+000 6.7205e-001 3.2795e-001 9.0897e-001 9.1032e-002 5.9422e-004 3.6236e-004 6.4287e-004 3.1371e-004 - 1.3200e-003 -8.2974e+000 6.6510e-001 3.3490e-001 9.0897e-001 9.1032e-002 5.9255e-004 3.7403e-004 6.4287e-004 3.2371e-004 - 1.3300e-003 -8.2974e+000 6.5829e-001 3.4171e-001 9.0897e-001 9.1032e-002 5.9089e-004 3.8569e-004 6.4287e-004 3.3371e-004 - 1.3400e-003 -8.2974e+000 6.5161e-001 3.4839e-001 9.0897e-001 9.1032e-002 5.8922e-004 3.9736e-004 6.4287e-004 3.4371e-004 - 1.3500e-003 -8.2974e+000 6.4508e-001 3.5492e-001 9.0897e-001 9.1032e-002 5.8755e-004 4.0903e-004 6.4287e-004 3.5371e-004 - 1.3600e-003 -8.2974e+000 6.3867e-001 3.6133e-001 9.0897e-001 9.1032e-002 5.8589e-004 4.2069e-004 6.4287e-004 3.6371e-004 - 1.3700e-003 -8.2974e+000 6.3238e-001 3.6762e-001 9.0897e-001 9.1032e-002 5.8422e-004 4.3236e-004 6.4287e-004 3.7371e-004 - 1.3800e-003 -8.2974e+000 6.2622e-001 3.7378e-001 9.0897e-001 9.1032e-002 5.8256e-004 4.4403e-004 6.4287e-004 3.8371e-004 - 1.3900e-003 -8.2974e+000 6.2018e-001 3.7982e-001 9.0897e-001 9.1032e-002 5.8089e-004 4.5569e-004 6.4287e-004 3.9371e-004 - 1.4000e-003 -8.2974e+000 6.1426e-001 3.8574e-001 9.0897e-001 9.1032e-002 5.7922e-004 4.6736e-004 6.4287e-004 4.0371e-004 - 1.4100e-003 -8.2974e+000 6.0844e-001 3.9156e-001 9.0897e-001 9.1032e-002 5.7756e-004 4.7902e-004 6.4287e-004 4.1371e-004 - 1.4200e-003 -8.2974e+000 6.0274e-001 3.9726e-001 9.0897e-001 9.1032e-002 5.7589e-004 4.9069e-004 6.4287e-004 4.2371e-004 - 1.4300e-003 -8.2974e+000 5.9714e-001 4.0286e-001 9.0897e-001 9.1032e-002 5.7422e-004 5.0236e-004 6.4287e-004 4.3371e-004 - 1.4400e-003 -8.2974e+000 5.9164e-001 4.0836e-001 9.0897e-001 9.1032e-002 5.7256e-004 5.1402e-004 6.4287e-004 4.4371e-004 - 1.4500e-003 -8.2974e+000 5.8625e-001 4.1375e-001 9.0897e-001 9.1032e-002 5.7089e-004 5.2569e-004 6.4287e-004 4.5371e-004 - 1.4600e-003 -8.2974e+000 5.8095e-001 4.1905e-001 9.0897e-001 9.1032e-002 5.6923e-004 5.3736e-004 6.4287e-004 4.6371e-004 - 1.4700e-003 -8.2974e+000 5.7575e-001 4.2425e-001 9.0897e-001 9.1032e-002 5.6756e-004 5.4902e-004 6.4287e-004 4.7371e-004 - 1.4800e-003 -8.2974e+000 5.7064e-001 4.2936e-001 9.0897e-001 9.1032e-002 5.6589e-004 5.6069e-004 6.4287e-004 4.8371e-004 - 1.4900e-003 -8.2974e+000 5.6562e-001 4.3438e-001 9.0897e-001 9.1032e-002 5.6423e-004 5.7235e-004 6.4287e-004 4.9371e-004 - 1.5000e-003 -8.2974e+000 5.6068e-001 4.3932e-001 9.0897e-001 9.1032e-002 5.6256e-004 5.8402e-004 6.4287e-004 5.0371e-004 - 1.5100e-003 -8.2974e+000 5.5584e-001 4.4416e-001 9.0897e-001 9.1032e-002 5.6090e-004 5.9569e-004 6.4287e-004 5.1371e-004 - 1.5200e-003 -8.2974e+000 5.5107e-001 4.4893e-001 9.0897e-001 9.1032e-002 5.5923e-004 6.0735e-004 6.4287e-004 5.2371e-004 - 1.5300e-003 -8.2974e+000 5.4639e-001 4.5361e-001 9.0897e-001 9.1032e-002 5.5756e-004 6.1902e-004 6.4287e-004 5.3371e-004 - 1.5400e-003 -8.2974e+000 5.4178e-001 4.5822e-001 9.0897e-001 9.1032e-002 5.5590e-004 6.3068e-004 6.4287e-004 5.4371e-004 - 1.5500e-003 -8.2974e+000 5.3726e-001 4.6274e-001 9.0897e-001 9.1032e-002 5.5423e-004 6.4235e-004 6.4287e-004 5.5371e-004 - 1.5600e-003 -8.2974e+000 5.3280e-001 4.6720e-001 9.0897e-001 9.1032e-002 5.5256e-004 6.5402e-004 6.4287e-004 5.6371e-004 - 1.5700e-003 -8.2974e+000 5.2842e-001 4.7158e-001 9.0897e-001 9.1032e-002 5.5090e-004 6.6568e-004 6.4287e-004 5.7371e-004 - 1.5800e-003 -8.2974e+000 5.2412e-001 4.7588e-001 9.0897e-001 9.1032e-002 5.4923e-004 6.7735e-004 6.4287e-004 5.8371e-004 - 1.5900e-003 -8.2974e+000 5.1988e-001 4.8012e-001 9.0897e-001 9.1032e-002 5.4757e-004 6.8902e-004 6.4287e-004 5.9371e-004 - 1.6000e-003 -8.2974e+000 5.1571e-001 4.8429e-001 9.0897e-001 9.1032e-002 5.4590e-004 7.0068e-004 6.4287e-004 6.0371e-004 - 1.6100e-003 -8.2974e+000 5.1160e-001 4.8840e-001 9.0897e-001 9.1032e-002 5.4423e-004 7.1235e-004 6.4287e-004 6.1371e-004 - 1.6200e-003 -8.2974e+000 5.0756e-001 4.9244e-001 9.0897e-001 9.1032e-002 5.4257e-004 7.2401e-004 6.4287e-004 6.2371e-004 - 1.6300e-003 -8.2974e+000 5.0359e-001 4.9641e-001 9.0897e-001 9.1032e-002 5.4090e-004 7.3568e-004 6.4287e-004 6.3371e-004 - 1.6400e-003 -8.2974e+000 4.9967e-001 5.0033e-001 9.0897e-001 9.1032e-002 5.3923e-004 7.4735e-004 6.4287e-004 6.4371e-004 - 1.6500e-003 -8.2974e+000 4.9582e-001 5.0418e-001 9.0897e-001 9.1032e-002 5.3757e-004 7.5901e-004 6.4287e-004 6.5371e-004 - 1.6600e-003 -8.2974e+000 4.9202e-001 5.0798e-001 9.0897e-001 9.1032e-002 5.3590e-004 7.7068e-004 6.4287e-004 6.6371e-004 - 1.6700e-003 -8.2974e+000 4.8829e-001 5.1171e-001 9.0897e-001 9.1032e-002 5.3424e-004 7.8235e-004 6.4287e-004 6.7371e-004 - 1.6800e-003 -8.2974e+000 4.8461e-001 5.1539e-001 9.0897e-001 9.1032e-002 5.3257e-004 7.9401e-004 6.4287e-004 6.8371e-004 - 1.6900e-003 -8.2974e+000 4.8098e-001 5.1902e-001 9.0897e-001 9.1032e-002 5.3090e-004 8.0568e-004 6.4287e-004 6.9371e-004 - 1.7000e-003 -8.2974e+000 4.7741e-001 5.2259e-001 9.0897e-001 9.1032e-002 5.2924e-004 8.1734e-004 6.4287e-004 7.0371e-004 - 1.7100e-003 -8.2974e+000 4.7389e-001 5.2611e-001 9.0897e-001 9.1032e-002 5.2757e-004 8.2901e-004 6.4287e-004 7.1371e-004 - 1.7200e-003 -8.2974e+000 4.7042e-001 5.2958e-001 9.0897e-001 9.1032e-002 5.2591e-004 8.4068e-004 6.4287e-004 7.2371e-004 - 1.7300e-003 -8.2974e+000 4.6700e-001 5.3300e-001 9.0897e-001 9.1032e-002 5.2424e-004 8.5234e-004 6.4287e-004 7.3371e-004 - 1.7400e-003 -8.2974e+000 4.6364e-001 5.3636e-001 9.0897e-001 9.1032e-002 5.2257e-004 8.6401e-004 6.4287e-004 7.4371e-004 - 1.7500e-003 -8.2974e+000 4.6032e-001 5.3968e-001 9.0897e-001 9.1032e-002 5.2091e-004 8.7568e-004 6.4287e-004 7.5371e-004 - 1.7600e-003 -8.2974e+000 4.5704e-001 5.4296e-001 9.0897e-001 9.1032e-002 5.1924e-004 8.8734e-004 6.4287e-004 7.6371e-004 - 1.7700e-003 -8.2974e+000 4.5382e-001 5.4618e-001 9.0897e-001 9.1032e-002 5.1757e-004 8.9901e-004 6.4287e-004 7.7371e-004 - 1.7800e-003 -8.2974e+000 4.5064e-001 5.4936e-001 9.0897e-001 9.1032e-002 5.1591e-004 9.1067e-004 6.4287e-004 7.8371e-004 - 1.7900e-003 -8.2974e+000 4.4750e-001 5.5250e-001 9.0897e-001 9.1032e-002 5.1424e-004 9.2234e-004 6.4287e-004 7.9371e-004 - 1.8000e-003 -8.2974e+000 4.4441e-001 5.5559e-001 9.0897e-001 9.1032e-002 5.1258e-004 9.3401e-004 6.4287e-004 8.0371e-004 - 1.8100e-003 -8.2974e+000 4.4136e-001 5.5864e-001 9.0897e-001 9.1032e-002 5.1091e-004 9.4567e-004 6.4287e-004 8.1371e-004 - 1.8200e-003 -8.2974e+000 4.3835e-001 5.6165e-001 9.0897e-001 9.1032e-002 5.0924e-004 9.5734e-004 6.4287e-004 8.2371e-004 - 1.8300e-003 -8.2974e+000 4.3538e-001 5.6462e-001 9.0897e-001 9.1032e-002 5.0758e-004 9.6900e-004 6.4287e-004 8.3371e-004 - 1.8400e-003 -8.2974e+000 4.3245e-001 5.6755e-001 9.0897e-001 9.1032e-002 5.0591e-004 9.8067e-004 6.4287e-004 8.4371e-004 - 1.8500e-003 -8.2974e+000 4.2956e-001 5.7044e-001 9.0897e-001 9.1032e-002 5.0424e-004 9.9234e-004 6.4287e-004 8.5371e-004 - 1.8600e-003 -8.2974e+000 4.2671e-001 5.7329e-001 9.0897e-001 9.1032e-002 5.0258e-004 1.0040e-003 6.4287e-004 8.6371e-004 - 1.8700e-003 -8.2974e+000 4.2389e-001 5.7611e-001 9.0897e-001 9.1032e-002 5.0091e-004 1.0157e-003 6.4287e-004 8.7371e-004 - 1.8800e-003 -8.2974e+000 4.2112e-001 5.7888e-001 9.0897e-001 9.1032e-002 4.9925e-004 1.0273e-003 6.4287e-004 8.8371e-004 - 1.8900e-003 -8.2974e+000 4.1838e-001 5.8162e-001 9.0897e-001 9.1032e-002 4.9758e-004 1.0390e-003 6.4287e-004 8.9371e-004 - 1.9000e-003 -8.2974e+000 4.1567e-001 5.8433e-001 9.0897e-001 9.1032e-002 4.9591e-004 1.0507e-003 6.4287e-004 9.0371e-004 - 1.9100e-003 -8.2974e+000 4.1300e-001 5.8700e-001 9.0897e-001 9.1032e-002 4.9425e-004 1.0623e-003 6.4287e-004 9.1371e-004 - 1.9200e-003 -8.2974e+000 4.1037e-001 5.8963e-001 9.0897e-001 9.1032e-002 4.9258e-004 1.0740e-003 6.4287e-004 9.2371e-004 - 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2.0200e-003 -8.2974e+000 3.8574e-001 6.1426e-001 9.0897e-001 9.1032e-002 4.7592e-004 1.1907e-003 6.4287e-004 1.0237e-003 - 2.0300e-003 -8.2974e+000 3.8344e-001 6.1656e-001 9.0897e-001 9.1032e-002 4.7425e-004 1.2023e-003 6.4287e-004 1.0337e-003 - 2.0400e-003 -8.2974e+000 3.8117e-001 6.1883e-001 9.0897e-001 9.1032e-002 4.7259e-004 1.2140e-003 6.4287e-004 1.0437e-003 - 2.0500e-003 -8.2974e+000 3.7892e-001 6.2108e-001 9.0897e-001 9.1032e-002 4.7092e-004 1.2257e-003 6.4287e-004 1.0537e-003 - 2.0600e-003 -8.2974e+000 3.7670e-001 6.2330e-001 9.0897e-001 9.1032e-002 4.6925e-004 1.2373e-003 6.4287e-004 1.0637e-003 - 2.0700e-003 -8.2974e+000 3.7451e-001 6.2549e-001 9.0897e-001 9.1032e-002 4.6759e-004 1.2490e-003 6.4287e-004 1.0737e-003 - 2.0800e-003 -8.2974e+000 3.7234e-001 6.2766e-001 9.0897e-001 9.1032e-002 4.6592e-004 1.2607e-003 6.4287e-004 1.0837e-003 - 2.0900e-003 -8.2974e+000 3.7019e-001 6.2981e-001 9.0897e-001 9.1032e-002 4.6426e-004 1.2723e-003 6.4287e-004 1.0937e-003 - 2.1000e-003 -8.2974e+000 3.6807e-001 6.3193e-001 9.0897e-001 9.1032e-002 4.6259e-004 1.2840e-003 6.4287e-004 1.1037e-003 - 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2.8300e-003 -8.2974e+000 2.5958e-001 7.4042e-001 9.0897e-001 9.1032e-002 3.4096e-004 2.1356e-003 6.4287e-004 1.8337e-003 - 2.8400e-003 -8.2974e+000 2.5854e-001 7.4146e-001 9.0897e-001 9.1032e-002 3.3929e-004 2.1473e-003 6.4287e-004 1.8437e-003 - 2.8500e-003 -8.2974e+000 2.5750e-001 7.4250e-001 9.0897e-001 9.1032e-002 3.3762e-004 2.1590e-003 6.4287e-004 1.8537e-003 - 2.8600e-003 -8.2974e+000 2.5647e-001 7.4353e-001 9.0897e-001 9.1032e-002 3.3596e-004 2.1706e-003 6.4287e-004 1.8637e-003 - 2.8700e-003 -8.2974e+000 2.5545e-001 7.4455e-001 9.0897e-001 9.1032e-002 3.3429e-004 2.1823e-003 6.4287e-004 1.8737e-003 - 2.8800e-003 -8.2974e+000 2.5444e-001 7.4556e-001 9.0897e-001 9.1032e-002 3.3263e-004 2.1940e-003 6.4287e-004 1.8837e-003 - 2.8900e-003 -8.2974e+000 2.5344e-001 7.4656e-001 9.0897e-001 9.1032e-002 3.3096e-004 2.2056e-003 6.4287e-004 1.8937e-003 - 2.9000e-003 -8.2974e+000 2.5244e-001 7.4756e-001 9.0897e-001 9.1032e-002 3.2929e-004 2.2173e-003 6.4287e-004 1.9037e-003 - 2.9100e-003 -8.2974e+000 2.5146e-001 7.4854e-001 9.0897e-001 9.1032e-002 3.2763e-004 2.2290e-003 6.4287e-004 1.9137e-003 - 2.9200e-003 -8.2974e+000 2.5048e-001 7.4952e-001 9.0897e-001 9.1032e-002 3.2596e-004 2.2406e-003 6.4287e-004 1.9237e-003 - 2.9300e-003 -8.2974e+000 2.4951e-001 7.5049e-001 9.0897e-001 9.1032e-002 3.2429e-004 2.2523e-003 6.4287e-004 1.9337e-003 - 2.9400e-003 -8.2974e+000 2.4854e-001 7.5146e-001 9.0897e-001 9.1032e-002 3.2263e-004 2.2640e-003 6.4287e-004 1.9437e-003 - 2.9500e-003 -8.2974e+000 2.4758e-001 7.5242e-001 9.0897e-001 9.1032e-002 3.2096e-004 2.2756e-003 6.4287e-004 1.9537e-003 - 2.9600e-003 -8.2974e+000 2.4663e-001 7.5337e-001 9.0897e-001 9.1032e-002 3.1930e-004 2.2873e-003 6.4287e-004 1.9637e-003 - 2.9700e-003 -8.2974e+000 2.4569e-001 7.5431e-001 9.0897e-001 9.1032e-002 3.1763e-004 2.2990e-003 6.4287e-004 1.9737e-003 - 2.9800e-003 -8.2974e+000 2.4476e-001 7.5524e-001 9.0897e-001 9.1032e-002 3.1596e-004 2.3106e-003 6.4287e-004 1.9837e-003 - 2.9900e-003 -8.2974e+000 2.4383e-001 7.5617e-001 9.0897e-001 9.1032e-002 3.1430e-004 2.3223e-003 6.4287e-004 1.9937e-003 - 3.0000e-003 -8.2974e+000 2.4291e-001 7.5709e-001 9.0897e-001 9.1032e-002 3.1263e-004 2.3340e-003 6.4287e-004 2.0037e-003 - 3.0100e-003 -8.2974e+000 2.4199e-001 7.5801e-001 9.0897e-001 9.1032e-002 3.1097e-004 2.3456e-003 6.4287e-004 2.0137e-003 - 3.0200e-003 -8.2974e+000 2.4108e-001 7.5892e-001 9.0897e-001 9.1032e-002 3.0930e-004 2.3573e-003 6.4287e-004 2.0237e-003 - 3.0300e-003 -8.2974e+000 2.4018e-001 7.5982e-001 9.0897e-001 9.1032e-002 3.0763e-004 2.3689e-003 6.4287e-004 2.0337e-003 - 3.0400e-003 -8.2974e+000 2.3929e-001 7.6071e-001 9.0897e-001 9.1032e-002 3.0597e-004 2.3806e-003 6.4287e-004 2.0437e-003 - 3.0500e-003 -8.2974e+000 2.3840e-001 7.6160e-001 9.0897e-001 9.1032e-002 3.0430e-004 2.3923e-003 6.4287e-004 2.0537e-003 - 3.0600e-003 -8.2974e+000 2.3752e-001 7.6248e-001 9.0897e-001 9.1032e-002 3.0263e-004 2.4039e-003 6.4287e-004 2.0637e-003 - 3.0700e-003 -8.2974e+000 2.3665e-001 7.6335e-001 9.0897e-001 9.1032e-002 3.0097e-004 2.4156e-003 6.4287e-004 2.0737e-003 - 3.0800e-003 -8.2974e+000 2.3578e-001 7.6422e-001 9.0897e-001 9.1032e-002 2.9930e-004 2.4273e-003 6.4287e-004 2.0837e-003 - 3.0900e-003 -8.2974e+000 2.3492e-001 7.6508e-001 9.0897e-001 9.1032e-002 2.9764e-004 2.4389e-003 6.4287e-004 2.0937e-003 - 3.1000e-003 -8.2974e+000 2.3406e-001 7.6594e-001 9.0897e-001 9.1032e-002 2.9597e-004 2.4506e-003 6.4287e-004 2.1037e-003 - 3.1100e-003 -8.2974e+000 2.3321e-001 7.6679e-001 9.0897e-001 9.1032e-002 2.9430e-004 2.4623e-003 6.4287e-004 2.1137e-003 - 3.1200e-003 -8.2974e+000 2.3237e-001 7.6763e-001 9.0897e-001 9.1032e-002 2.9264e-004 2.4739e-003 6.4287e-004 2.1237e-003 - 3.1300e-003 -8.2974e+000 2.3153e-001 7.6847e-001 9.0897e-001 9.1032e-002 2.9097e-004 2.4856e-003 6.4287e-004 2.1337e-003 - 3.1400e-003 -8.2974e+000 2.3070e-001 7.6930e-001 9.0897e-001 9.1032e-002 2.8930e-004 2.4973e-003 6.4287e-004 2.1437e-003 - 3.1500e-003 -8.2974e+000 2.2988e-001 7.7012e-001 9.0897e-001 9.1032e-002 2.8764e-004 2.5089e-003 6.4287e-004 2.1537e-003 - 3.1600e-003 -8.2974e+000 2.2906e-001 7.7094e-001 9.0897e-001 9.1032e-002 2.8597e-004 2.5206e-003 6.4287e-004 2.1637e-003 - 3.1700e-003 -8.2974e+000 2.2824e-001 7.7176e-001 9.0897e-001 9.1032e-002 2.8431e-004 2.5323e-003 6.4287e-004 2.1737e-003 - 3.1800e-003 -8.2974e+000 2.2744e-001 7.7256e-001 9.0897e-001 9.1032e-002 2.8264e-004 2.5439e-003 6.4287e-004 2.1837e-003 - 3.1900e-003 -8.2974e+000 2.2664e-001 7.7336e-001 9.0897e-001 9.1032e-002 2.8097e-004 2.5556e-003 6.4287e-004 2.1937e-003 - 3.2000e-003 -8.2974e+000 2.2584e-001 7.7416e-001 9.0897e-001 9.1032e-002 2.7931e-004 2.5673e-003 6.4287e-004 2.2037e-003 - 3.2100e-003 -8.2974e+000 2.2505e-001 7.7495e-001 9.0897e-001 9.1032e-002 2.7764e-004 2.5789e-003 6.4287e-004 2.2137e-003 - 3.2200e-003 -8.2974e+000 2.2426e-001 7.7574e-001 9.0897e-001 9.1032e-002 2.7597e-004 2.5906e-003 6.4287e-004 2.2237e-003 - 3.2300e-003 -8.2974e+000 2.2348e-001 7.7652e-001 9.0897e-001 9.1032e-002 2.7431e-004 2.6023e-003 6.4287e-004 2.2337e-003 - 3.2400e-003 -8.2974e+000 2.2271e-001 7.7729e-001 9.0897e-001 9.1032e-002 2.7264e-004 2.6139e-003 6.4287e-004 2.2437e-003 - 3.2500e-003 -8.2974e+000 2.2194e-001 7.7806e-001 9.0897e-001 9.1032e-002 2.7098e-004 2.6256e-003 6.4287e-004 2.2537e-003 - 3.2600e-003 -8.2974e+000 2.2118e-001 7.7882e-001 9.0897e-001 9.1032e-002 2.6931e-004 2.6373e-003 6.4287e-004 2.2637e-003 - 3.2700e-003 -8.2974e+000 2.2042e-001 7.7958e-001 9.0897e-001 9.1032e-002 2.6764e-004 2.6489e-003 6.4287e-004 2.2737e-003 - 3.2800e-003 -8.2974e+000 2.1967e-001 7.8033e-001 9.0897e-001 9.1032e-002 2.6598e-004 2.6606e-003 6.4287e-004 2.2837e-003 - 3.2900e-003 -8.2974e+000 2.1892e-001 7.8108e-001 9.0897e-001 9.1032e-002 2.6431e-004 2.6723e-003 6.4287e-004 2.2937e-003 - 3.3000e-003 -8.2974e+000 2.1817e-001 7.8183e-001 9.0897e-001 9.1032e-002 2.6265e-004 2.6839e-003 6.4287e-004 2.3037e-003 - 3.3100e-003 -8.2974e+000 2.1744e-001 7.8256e-001 9.0897e-001 9.1032e-002 2.6098e-004 2.6956e-003 6.4287e-004 2.3137e-003 - 3.3200e-003 -8.2974e+000 2.1670e-001 7.8330e-001 9.0897e-001 9.1032e-002 2.5931e-004 2.7073e-003 6.4287e-004 2.3237e-003 - 3.3300e-003 -8.2974e+000 2.1598e-001 7.8402e-001 9.0897e-001 9.1032e-002 2.5765e-004 2.7189e-003 6.4287e-004 2.3337e-003 - 3.3400e-003 -8.2974e+000 2.1525e-001 7.8475e-001 9.0897e-001 9.1032e-002 2.5598e-004 2.7306e-003 6.4287e-004 2.3437e-003 - 3.3500e-003 -8.2974e+000 2.1453e-001 7.8547e-001 9.0897e-001 9.1032e-002 2.5431e-004 2.7423e-003 6.4287e-004 2.3537e-003 - 3.3600e-003 -8.2974e+000 2.1382e-001 7.8618e-001 9.0897e-001 9.1032e-002 2.5265e-004 2.7539e-003 6.4287e-004 2.3637e-003 - 3.3700e-003 -8.2974e+000 2.1311e-001 7.8689e-001 9.0897e-001 9.1032e-002 2.5098e-004 2.7656e-003 6.4287e-004 2.3737e-003 - 3.3800e-003 -8.2974e+000 2.1241e-001 7.8759e-001 9.0897e-001 9.1032e-002 2.4932e-004 2.7773e-003 6.4287e-004 2.3837e-003 - 3.3900e-003 -8.2974e+000 2.1171e-001 7.8829e-001 9.0897e-001 9.1032e-002 2.4765e-004 2.7889e-003 6.4287e-004 2.3937e-003 - 3.4000e-003 -8.2974e+000 2.1101e-001 7.8899e-001 9.0897e-001 9.1032e-002 2.4598e-004 2.8006e-003 6.4287e-004 2.4037e-003 - 3.4100e-003 -8.2974e+000 2.1032e-001 7.8968e-001 9.0897e-001 9.1032e-002 2.4432e-004 2.8123e-003 6.4287e-004 2.4137e-003 - 3.4200e-003 -8.2974e+000 2.0964e-001 7.9036e-001 9.0897e-001 9.1032e-002 2.4265e-004 2.8239e-003 6.4287e-004 2.4237e-003 - 3.4300e-003 -8.2974e+000 2.0896e-001 7.9104e-001 9.0897e-001 9.1032e-002 2.4098e-004 2.8356e-003 6.4287e-004 2.4337e-003 - 3.4400e-003 -8.2974e+000 2.0828e-001 7.9172e-001 9.0897e-001 9.1032e-002 2.3932e-004 2.8473e-003 6.4287e-004 2.4437e-003 - 3.4500e-003 -8.2974e+000 2.0761e-001 7.9239e-001 9.0897e-001 9.1032e-002 2.3765e-004 2.8589e-003 6.4287e-004 2.4537e-003 - 3.4600e-003 -8.2974e+000 2.0694e-001 7.9306e-001 9.0897e-001 9.1032e-002 2.3599e-004 2.8706e-003 6.4287e-004 2.4637e-003 - 3.4700e-003 -8.2974e+000 2.0627e-001 7.9373e-001 9.0897e-001 9.1032e-002 2.3432e-004 2.8823e-003 6.4287e-004 2.4737e-003 - 3.4800e-003 -8.2974e+000 2.0561e-001 7.9439e-001 9.0897e-001 9.1032e-002 2.3265e-004 2.8939e-003 6.4287e-004 2.4837e-003 - 3.4900e-003 -8.2974e+000 2.0496e-001 7.9504e-001 9.0897e-001 9.1032e-002 2.3099e-004 2.9056e-003 6.4287e-004 2.4937e-003 - 3.5000e-003 -8.2974e+000 2.0431e-001 7.9569e-001 9.0897e-001 9.1032e-002 2.2932e-004 2.9173e-003 6.4287e-004 2.5037e-003 - 3.5100e-003 -8.2974e+000 2.0366e-001 7.9634e-001 9.0897e-001 9.1032e-002 2.2765e-004 2.9289e-003 6.4287e-004 2.5137e-003 - 3.5200e-003 -8.2974e+000 2.0302e-001 7.9698e-001 9.0897e-001 9.1032e-002 2.2599e-004 2.9406e-003 6.4287e-004 2.5237e-003 - 3.5300e-003 -8.2974e+000 2.0238e-001 7.9762e-001 9.0897e-001 9.1032e-002 2.2432e-004 2.9523e-003 6.4287e-004 2.5337e-003 - 3.5400e-003 -8.2974e+000 2.0174e-001 7.9826e-001 9.0897e-001 9.1032e-002 2.2266e-004 2.9639e-003 6.4287e-004 2.5437e-003 - 3.5500e-003 -8.2974e+000 2.0111e-001 7.9889e-001 9.0897e-001 9.1032e-002 2.2099e-004 2.9756e-003 6.4287e-004 2.5537e-003 - 3.5600e-003 -8.2974e+000 2.0048e-001 7.9952e-001 9.0897e-001 9.1032e-002 2.1932e-004 2.9873e-003 6.4287e-004 2.5637e-003 - 3.5700e-003 -8.2974e+000 1.9986e-001 8.0014e-001 9.0897e-001 9.1032e-002 2.1766e-004 2.9989e-003 6.4287e-004 2.5737e-003 - 3.5800e-003 -8.2974e+000 1.9924e-001 8.0076e-001 9.0897e-001 9.1032e-002 2.1599e-004 3.0106e-003 6.4287e-004 2.5837e-003 - 3.5900e-003 -8.2974e+000 1.9863e-001 8.0137e-001 9.0897e-001 9.1032e-002 2.1433e-004 3.0223e-003 6.4287e-004 2.5937e-003 - 3.6000e-003 -8.2974e+000 1.9801e-001 8.0199e-001 9.0897e-001 9.1032e-002 2.1266e-004 3.0339e-003 6.4287e-004 2.6037e-003 - 3.6100e-003 -8.2974e+000 1.9741e-001 8.0259e-001 9.0897e-001 9.1032e-002 2.1099e-004 3.0456e-003 6.4287e-004 2.6137e-003 - 3.6200e-003 -8.2974e+000 1.9680e-001 8.0320e-001 9.0897e-001 9.1032e-002 2.0933e-004 3.0573e-003 6.4287e-004 2.6237e-003 - 3.6300e-003 -8.2974e+000 1.9620e-001 8.0380e-001 9.0897e-001 9.1032e-002 2.0766e-004 3.0689e-003 6.4287e-004 2.6337e-003 - 3.6400e-003 -8.2974e+000 1.9560e-001 8.0440e-001 9.0897e-001 9.1032e-002 2.0599e-004 3.0806e-003 6.4287e-004 2.6437e-003 - 3.6500e-003 -8.2974e+000 1.9501e-001 8.0499e-001 9.0897e-001 9.1032e-002 2.0433e-004 3.0923e-003 6.4287e-004 2.6537e-003 - 3.6600e-003 -8.2974e+000 1.9442e-001 8.0558e-001 9.0897e-001 9.1032e-002 2.0266e-004 3.1039e-003 6.4287e-004 2.6637e-003 - 3.6700e-003 -8.2974e+000 1.9384e-001 8.0616e-001 9.0897e-001 9.1032e-002 2.0100e-004 3.1156e-003 6.4287e-004 2.6737e-003 - 3.6800e-003 -8.2974e+000 1.9325e-001 8.0675e-001 9.0897e-001 9.1032e-002 1.9933e-004 3.1273e-003 6.4287e-004 2.6837e-003 - 3.6900e-003 -8.2974e+000 1.9267e-001 8.0733e-001 9.0897e-001 9.1032e-002 1.9766e-004 3.1389e-003 6.4287e-004 2.6937e-003 - 3.7000e-003 -8.2974e+000 1.9210e-001 8.0790e-001 9.0897e-001 9.1032e-002 1.9600e-004 3.1506e-003 6.4287e-004 2.7037e-003 - 3.7100e-003 -8.2974e+000 1.9153e-001 8.0847e-001 9.0897e-001 9.1032e-002 1.9433e-004 3.1623e-003 6.4287e-004 2.7137e-003 - 3.7200e-003 -8.2974e+000 1.9096e-001 8.0904e-001 9.0897e-001 9.1032e-002 1.9266e-004 3.1739e-003 6.4287e-004 2.7237e-003 - 3.7300e-003 -8.2974e+000 1.9039e-001 8.0961e-001 9.0897e-001 9.1032e-002 1.9100e-004 3.1856e-003 6.4287e-004 2.7337e-003 - 3.7400e-003 -8.2974e+000 1.8983e-001 8.1017e-001 9.0897e-001 9.1032e-002 1.8933e-004 3.1972e-003 6.4287e-004 2.7437e-003 - 3.7500e-003 -8.2974e+000 1.8927e-001 8.1073e-001 9.0897e-001 9.1032e-002 1.8767e-004 3.2089e-003 6.4287e-004 2.7537e-003 - 3.7600e-003 -8.2974e+000 1.8871e-001 8.1129e-001 9.0897e-001 9.1032e-002 1.8600e-004 3.2206e-003 6.4287e-004 2.7637e-003 - 3.7700e-003 -8.2974e+000 1.8816e-001 8.1184e-001 9.0897e-001 9.1032e-002 1.8433e-004 3.2322e-003 6.4287e-004 2.7737e-003 - 3.7800e-003 -8.2974e+000 1.8761e-001 8.1239e-001 9.0897e-001 9.1032e-002 1.8267e-004 3.2439e-003 6.4287e-004 2.7837e-003 - 3.7900e-003 -8.2974e+000 1.8707e-001 8.1293e-001 9.0897e-001 9.1032e-002 1.8100e-004 3.2556e-003 6.4287e-004 2.7937e-003 - 3.8000e-003 -8.2974e+000 1.8652e-001 8.1348e-001 9.0897e-001 9.1032e-002 1.7934e-004 3.2672e-003 6.4287e-004 2.8037e-003 - 3.8100e-003 -8.2974e+000 1.8598e-001 8.1402e-001 9.0897e-001 9.1032e-002 1.7767e-004 3.2789e-003 6.4287e-004 2.8137e-003 - 3.8200e-003 -8.2974e+000 1.8545e-001 8.1455e-001 9.0897e-001 9.1032e-002 1.7600e-004 3.2906e-003 6.4287e-004 2.8237e-003 - 3.8300e-003 -8.2974e+000 1.8491e-001 8.1509e-001 9.0897e-001 9.1032e-002 1.7434e-004 3.3022e-003 6.4287e-004 2.8337e-003 - 3.8400e-003 -8.2974e+000 1.8438e-001 8.1562e-001 9.0897e-001 9.1032e-002 1.7267e-004 3.3139e-003 6.4287e-004 2.8437e-003 - 3.8500e-003 -8.2974e+000 1.8386e-001 8.1614e-001 9.0897e-001 9.1032e-002 1.7100e-004 3.3256e-003 6.4287e-004 2.8537e-003 - 3.8600e-003 -8.2974e+000 1.8333e-001 8.1667e-001 9.0897e-001 9.1032e-002 1.6934e-004 3.3372e-003 6.4287e-004 2.8637e-003 - 3.8700e-003 -8.2974e+000 1.8281e-001 8.1719e-001 9.0897e-001 9.1032e-002 1.6767e-004 3.3489e-003 6.4287e-004 2.8737e-003 - 3.8800e-003 -8.2974e+000 1.8229e-001 8.1771e-001 9.0897e-001 9.1032e-002 1.6601e-004 3.3606e-003 6.4287e-004 2.8837e-003 - 3.8900e-003 -8.2974e+000 1.8178e-001 8.1822e-001 9.0897e-001 9.1032e-002 1.6434e-004 3.3722e-003 6.4287e-004 2.8937e-003 - 3.9000e-003 -8.2974e+000 1.8126e-001 8.1874e-001 9.0897e-001 9.1032e-002 1.6267e-004 3.3839e-003 6.4287e-004 2.9037e-003 - 3.9100e-003 -8.2974e+000 1.8076e-001 8.1924e-001 9.0897e-001 9.1032e-002 1.6101e-004 3.3956e-003 6.4287e-004 2.9137e-003 - 3.9200e-003 -8.2974e+000 1.8025e-001 8.1975e-001 9.0897e-001 9.1032e-002 1.5934e-004 3.4072e-003 6.4287e-004 2.9237e-003 - 3.9300e-003 -8.2974e+000 1.7974e-001 8.2026e-001 9.0897e-001 9.1032e-002 1.5767e-004 3.4189e-003 6.4287e-004 2.9337e-003 - 3.9400e-003 -8.2974e+000 1.7924e-001 8.2076e-001 9.0897e-001 9.1032e-002 1.5601e-004 3.4306e-003 6.4287e-004 2.9437e-003 - 3.9500e-003 -8.2974e+000 1.7874e-001 8.2126e-001 9.0897e-001 9.1032e-002 1.5434e-004 3.4422e-003 6.4287e-004 2.9537e-003 - 3.9600e-003 -8.2974e+000 1.7825e-001 8.2175e-001 9.0897e-001 9.1032e-002 1.5268e-004 3.4539e-003 6.4287e-004 2.9637e-003 - 3.9700e-003 -8.2974e+000 1.7776e-001 8.2224e-001 9.0897e-001 9.1032e-002 1.5101e-004 3.4656e-003 6.4287e-004 2.9737e-003 - 3.9800e-003 -8.2974e+000 1.7727e-001 8.2273e-001 9.0897e-001 9.1032e-002 1.4934e-004 3.4772e-003 6.4287e-004 2.9837e-003 - 3.9900e-003 -8.2974e+000 1.7678e-001 8.2322e-001 9.0897e-001 9.1032e-002 1.4768e-004 3.4889e-003 6.4287e-004 2.9937e-003 - 4.0000e-003 -8.2974e+000 1.7629e-001 8.2371e-001 9.0897e-001 9.1032e-002 1.4601e-004 3.5006e-003 6.4287e-004 3.0037e-003 - 4.0100e-003 -8.2974e+000 1.7581e-001 8.2419e-001 9.0897e-001 9.1032e-002 1.4434e-004 3.5122e-003 6.4287e-004 3.0137e-003 - 4.0200e-003 -8.2974e+000 1.7533e-001 8.2467e-001 9.0897e-001 9.1032e-002 1.4268e-004 3.5239e-003 6.4287e-004 3.0237e-003 - 4.0300e-003 -8.2974e+000 1.7486e-001 8.2514e-001 9.0897e-001 9.1032e-002 1.4101e-004 3.5356e-003 6.4287e-004 3.0337e-003 - 4.0400e-003 -8.2974e+000 1.7438e-001 8.2562e-001 9.0897e-001 9.1032e-002 1.3935e-004 3.5472e-003 6.4287e-004 3.0437e-003 - 4.0500e-003 -8.2974e+000 1.7391e-001 8.2609e-001 9.0897e-001 9.1032e-002 1.3768e-004 3.5589e-003 6.4287e-004 3.0537e-003 - 4.0600e-003 -8.2974e+000 1.7344e-001 8.2656e-001 9.0897e-001 9.1032e-002 1.3601e-004 3.5706e-003 6.4287e-004 3.0637e-003 - 4.0700e-003 -8.2974e+000 1.7297e-001 8.2703e-001 9.0897e-001 9.1032e-002 1.3435e-004 3.5822e-003 6.4287e-004 3.0737e-003 - 4.0800e-003 -8.2974e+000 1.7251e-001 8.2749e-001 9.0897e-001 9.1032e-002 1.3268e-004 3.5939e-003 6.4287e-004 3.0837e-003 - 4.0900e-003 -8.2974e+000 1.7205e-001 8.2795e-001 9.0897e-001 9.1032e-002 1.3102e-004 3.6056e-003 6.4287e-004 3.0937e-003 - 4.1000e-003 -8.2974e+000 1.7159e-001 8.2841e-001 9.0897e-001 9.1032e-002 1.2935e-004 3.6172e-003 6.4287e-004 3.1037e-003 - 4.1100e-003 -8.2974e+000 1.7113e-001 8.2887e-001 9.0897e-001 9.1032e-002 1.2768e-004 3.6289e-003 6.4287e-004 3.1137e-003 - 4.1200e-003 -8.2974e+000 1.7068e-001 8.2932e-001 9.0897e-001 9.1032e-002 1.2602e-004 3.6406e-003 6.4287e-004 3.1237e-003 - 4.1300e-003 -8.2974e+000 1.7023e-001 8.2977e-001 9.0897e-001 9.1032e-002 1.2435e-004 3.6522e-003 6.4287e-004 3.1337e-003 - 4.1400e-003 -8.2974e+000 1.6978e-001 8.3022e-001 9.0897e-001 9.1032e-002 1.2268e-004 3.6639e-003 6.4287e-004 3.1437e-003 - 4.1500e-003 -8.2974e+000 1.6933e-001 8.3067e-001 9.0897e-001 9.1032e-002 1.2102e-004 3.6756e-003 6.4287e-004 3.1537e-003 - 4.1600e-003 -8.2974e+000 1.6888e-001 8.3112e-001 9.0897e-001 9.1032e-002 1.1935e-004 3.6872e-003 6.4287e-004 3.1637e-003 - 4.1700e-003 -8.2974e+000 1.6844e-001 8.3156e-001 9.0897e-001 9.1032e-002 1.1769e-004 3.6989e-003 6.4287e-004 3.1737e-003 - 4.1800e-003 -8.2974e+000 1.6800e-001 8.3200e-001 9.0897e-001 9.1032e-002 1.1602e-004 3.7106e-003 6.4287e-004 3.1837e-003 - 4.1900e-003 -8.2974e+000 1.6756e-001 8.3244e-001 9.0897e-001 9.1032e-002 1.1435e-004 3.7222e-003 6.4287e-004 3.1937e-003 - 4.2000e-003 -8.2974e+000 1.6713e-001 8.3287e-001 9.0897e-001 9.1032e-002 1.1269e-004 3.7339e-003 6.4287e-004 3.2037e-003 - 4.2100e-003 -8.2974e+000 1.6669e-001 8.3331e-001 9.0897e-001 9.1032e-002 1.1102e-004 3.7456e-003 6.4287e-004 3.2137e-003 - 4.2200e-003 -8.2974e+000 1.6626e-001 8.3374e-001 9.0897e-001 9.1032e-002 1.0935e-004 3.7572e-003 6.4287e-004 3.2237e-003 - 4.2300e-003 -8.2974e+000 1.6583e-001 8.3417e-001 9.0897e-001 9.1032e-002 1.0769e-004 3.7689e-003 6.4287e-004 3.2337e-003 - 4.2400e-003 -8.2974e+000 1.6541e-001 8.3459e-001 9.0897e-001 9.1032e-002 1.0602e-004 3.7806e-003 6.4287e-004 3.2437e-003 - 4.2500e-003 -8.2974e+000 1.6498e-001 8.3502e-001 9.0897e-001 9.1032e-002 1.0436e-004 3.7922e-003 6.4287e-004 3.2537e-003 - 4.2600e-003 -8.2974e+000 1.6456e-001 8.3544e-001 9.0897e-001 9.1032e-002 1.0269e-004 3.8039e-003 6.4287e-004 3.2637e-003 - 4.2700e-003 -8.2974e+000 1.6414e-001 8.3586e-001 9.0897e-001 9.1032e-002 1.0102e-004 3.8156e-003 6.4287e-004 3.2737e-003 - 4.2800e-003 -8.2974e+000 1.6372e-001 8.3628e-001 9.0897e-001 9.1032e-002 9.9357e-005 3.8272e-003 6.4287e-004 3.2837e-003 - 4.2900e-003 -8.2974e+000 1.6331e-001 8.3669e-001 9.0897e-001 9.1032e-002 9.7691e-005 3.8389e-003 6.4287e-004 3.2937e-003 - 4.3000e-003 -8.2974e+000 1.6289e-001 8.3711e-001 9.0897e-001 9.1032e-002 9.6025e-005 3.8506e-003 6.4287e-004 3.3037e-003 - 4.3100e-003 -8.2974e+000 1.6248e-001 8.3752e-001 9.0897e-001 9.1032e-002 9.4359e-005 3.8622e-003 6.4287e-004 3.3137e-003 - 4.3200e-003 -8.2974e+000 1.6207e-001 8.3793e-001 9.0897e-001 9.1032e-002 9.2693e-005 3.8739e-003 6.4287e-004 3.3237e-003 - 4.3300e-003 -8.2974e+000 1.6166e-001 8.3834e-001 9.0897e-001 9.1032e-002 9.1026e-005 3.8856e-003 6.4287e-004 3.3337e-003 - 4.3400e-003 -8.2974e+000 1.6126e-001 8.3874e-001 9.0897e-001 9.1032e-002 8.9360e-005 3.8972e-003 6.4287e-004 3.3437e-003 - 4.3500e-003 -8.2974e+000 1.6086e-001 8.3914e-001 9.0897e-001 9.1032e-002 8.7694e-005 3.9089e-003 6.4287e-004 3.3537e-003 - 4.3600e-003 -8.2974e+000 1.6045e-001 8.3955e-001 9.0897e-001 9.1032e-002 8.6028e-005 3.9206e-003 6.4287e-004 3.3637e-003 - 4.3700e-003 -8.2974e+000 1.6005e-001 8.3995e-001 9.0897e-001 9.1032e-002 8.4362e-005 3.9322e-003 6.4287e-004 3.3737e-003 - 4.3800e-003 -8.2974e+000 1.5966e-001 8.4034e-001 9.0897e-001 9.1032e-002 8.2695e-005 3.9439e-003 6.4287e-004 3.3837e-003 - 4.3900e-003 -8.2974e+000 1.5926e-001 8.4074e-001 9.0897e-001 9.1032e-002 8.1029e-005 3.9556e-003 6.4287e-004 3.3937e-003 - 4.4000e-003 -8.2974e+000 1.5887e-001 8.4113e-001 9.0897e-001 9.1032e-002 7.9363e-005 3.9672e-003 6.4287e-004 3.4037e-003 - 4.4100e-003 -8.2974e+000 1.5848e-001 8.4152e-001 9.0897e-001 9.1032e-002 7.7697e-005 3.9789e-003 6.4287e-004 3.4137e-003 - 4.4200e-003 -8.2974e+000 1.5809e-001 8.4191e-001 9.0897e-001 9.1032e-002 7.6031e-005 3.9906e-003 6.4287e-004 3.4237e-003 - 4.4300e-003 -8.2974e+000 1.5770e-001 8.4230e-001 9.0897e-001 9.1032e-002 7.4364e-005 4.0022e-003 6.4287e-004 3.4337e-003 - 4.4400e-003 -8.2974e+000 1.5731e-001 8.4269e-001 9.0897e-001 9.1032e-002 7.2698e-005 4.0139e-003 6.4287e-004 3.4437e-003 - 4.4500e-003 -8.2974e+000 1.5693e-001 8.4307e-001 9.0897e-001 9.1032e-002 7.1032e-005 4.0255e-003 6.4287e-004 3.4537e-003 - 4.4600e-003 -8.2974e+000 1.5655e-001 8.4345e-001 9.0897e-001 9.1032e-002 6.9366e-005 4.0372e-003 6.4287e-004 3.4637e-003 - 4.4700e-003 -8.2974e+000 1.5617e-001 8.4383e-001 9.0897e-001 9.1032e-002 6.7700e-005 4.0489e-003 6.4287e-004 3.4737e-003 - 4.4800e-003 -8.2974e+000 1.5579e-001 8.4421e-001 9.0897e-001 9.1032e-002 6.6033e-005 4.0605e-003 6.4287e-004 3.4837e-003 - 4.4900e-003 -8.2974e+000 1.5541e-001 8.4459e-001 9.0897e-001 9.1032e-002 6.4367e-005 4.0722e-003 6.4287e-004 3.4937e-003 - 4.5000e-003 -8.2974e+000 1.5504e-001 8.4496e-001 9.0897e-001 9.1032e-002 6.2701e-005 4.0839e-003 6.4287e-004 3.5037e-003 - 4.5100e-003 -8.2974e+000 1.5466e-001 8.4534e-001 9.0897e-001 9.1032e-002 6.1035e-005 4.0955e-003 6.4287e-004 3.5137e-003 - 4.5200e-003 -8.2974e+000 1.5429e-001 8.4571e-001 9.0897e-001 9.1032e-002 5.9369e-005 4.1072e-003 6.4287e-004 3.5237e-003 - 4.5300e-003 -8.2974e+000 1.5392e-001 8.4608e-001 9.0897e-001 9.1032e-002 5.7702e-005 4.1189e-003 6.4287e-004 3.5337e-003 - 4.5400e-003 -8.2974e+000 1.5355e-001 8.4645e-001 9.0897e-001 9.1032e-002 5.6036e-005 4.1305e-003 6.4287e-004 3.5437e-003 - 4.5500e-003 -8.2974e+000 1.5319e-001 8.4681e-001 9.0897e-001 9.1032e-002 5.4370e-005 4.1422e-003 6.4287e-004 3.5537e-003 - 4.5600e-003 -8.2974e+000 1.5282e-001 8.4718e-001 9.0897e-001 9.1032e-002 5.2704e-005 4.1539e-003 6.4287e-004 3.5637e-003 - 4.5700e-003 -8.2974e+000 1.5246e-001 8.4754e-001 9.0897e-001 9.1032e-002 5.1038e-005 4.1655e-003 6.4287e-004 3.5737e-003 - 4.5800e-003 -8.2974e+000 1.5210e-001 8.4790e-001 9.0897e-001 9.1032e-002 4.9371e-005 4.1772e-003 6.4287e-004 3.5837e-003 - 4.5900e-003 -8.2974e+000 1.5174e-001 8.4826e-001 9.0897e-001 9.1032e-002 4.7705e-005 4.1889e-003 6.4287e-004 3.5937e-003 - 4.6000e-003 -8.2974e+000 1.5139e-001 8.4861e-001 9.0897e-001 9.1032e-002 4.6039e-005 4.2005e-003 6.4287e-004 3.6037e-003 - 4.6100e-003 -8.2974e+000 1.5103e-001 8.4897e-001 9.0897e-001 9.1032e-002 4.4373e-005 4.2122e-003 6.4287e-004 3.6137e-003 - 4.6200e-003 -8.2974e+000 1.5068e-001 8.4932e-001 9.0897e-001 9.1032e-002 4.2707e-005 4.2239e-003 6.4287e-004 3.6237e-003 - 4.6300e-003 -8.2974e+000 1.5032e-001 8.4968e-001 9.0897e-001 9.1032e-002 4.1040e-005 4.2355e-003 6.4287e-004 3.6337e-003 - 4.6400e-003 -8.2974e+000 1.4997e-001 8.5003e-001 9.0897e-001 9.1032e-002 3.9374e-005 4.2472e-003 6.4287e-004 3.6437e-003 - 4.6500e-003 -8.2974e+000 1.4962e-001 8.5038e-001 9.0897e-001 9.1032e-002 3.7708e-005 4.2589e-003 6.4287e-004 3.6537e-003 - 4.6600e-003 -8.2974e+000 1.4928e-001 8.5072e-001 9.0897e-001 9.1032e-002 3.6042e-005 4.2705e-003 6.4287e-004 3.6637e-003 - 4.6700e-003 -8.2974e+000 1.4893e-001 8.5107e-001 9.0897e-001 9.1032e-002 3.4376e-005 4.2822e-003 6.4287e-004 3.6737e-003 - 4.6800e-003 -8.2974e+000 1.4859e-001 8.5141e-001 9.0897e-001 9.1032e-002 3.2709e-005 4.2939e-003 6.4287e-004 3.6837e-003 - 4.6900e-003 -8.2974e+000 1.4824e-001 8.5176e-001 9.0897e-001 9.1032e-002 3.1043e-005 4.3055e-003 6.4287e-004 3.6937e-003 - 4.7000e-003 -8.2974e+000 1.4790e-001 8.5210e-001 9.0897e-001 9.1032e-002 2.9377e-005 4.3172e-003 6.4287e-004 3.7037e-003 - 4.7100e-003 -8.2974e+000 1.4756e-001 8.5244e-001 9.0897e-001 9.1032e-002 2.7711e-005 4.3289e-003 6.4287e-004 3.7137e-003 - 4.7200e-003 -8.2974e+000 1.4723e-001 8.5277e-001 9.0897e-001 9.1032e-002 2.6045e-005 4.3405e-003 6.4287e-004 3.7237e-003 - 4.7300e-003 -8.2974e+000 1.4689e-001 8.5311e-001 9.0897e-001 9.1032e-002 2.4378e-005 4.3522e-003 6.4287e-004 3.7337e-003 - 4.7400e-003 -8.2974e+000 1.4655e-001 8.5345e-001 9.0897e-001 9.1032e-002 2.2712e-005 4.3639e-003 6.4287e-004 3.7437e-003 - 4.7500e-003 -8.2974e+000 1.4622e-001 8.5378e-001 9.0897e-001 9.1032e-002 2.1046e-005 4.3755e-003 6.4287e-004 3.7537e-003 - 4.7600e-003 -8.2974e+000 1.4589e-001 8.5411e-001 9.0897e-001 9.1032e-002 1.9380e-005 4.3872e-003 6.4287e-004 3.7637e-003 - 4.7700e-003 -8.2974e+000 1.4556e-001 8.5444e-001 9.0897e-001 9.1032e-002 1.7714e-005 4.3989e-003 6.4287e-004 3.7737e-003 - 4.7800e-003 -8.2974e+000 1.4523e-001 8.5477e-001 9.0897e-001 9.1032e-002 1.6047e-005 4.4105e-003 6.4287e-004 3.7837e-003 - 4.7900e-003 -8.2974e+000 1.4490e-001 8.5510e-001 9.0897e-001 9.1032e-002 1.4381e-005 4.4222e-003 6.4287e-004 3.7937e-003 - 4.8000e-003 -8.2974e+000 1.4458e-001 8.5542e-001 9.0897e-001 9.1032e-002 1.2715e-005 4.4339e-003 6.4287e-004 3.8037e-003 - 4.8100e-003 -8.2974e+000 1.4425e-001 8.5575e-001 9.0897e-001 9.1032e-002 1.1049e-005 4.4455e-003 6.4287e-004 3.8137e-003 - 4.8200e-003 -8.2974e+000 1.4393e-001 8.5607e-001 9.0897e-001 9.1032e-002 9.3825e-006 4.4572e-003 6.4287e-004 3.8237e-003 - 4.8300e-003 -8.2974e+000 1.4361e-001 8.5639e-001 9.0897e-001 9.1032e-002 7.7163e-006 4.4689e-003 6.4287e-004 3.8337e-003 - 4.8400e-003 -8.2974e+000 1.4329e-001 8.5671e-001 9.0897e-001 9.1032e-002 6.0501e-006 4.4805e-003 6.4287e-004 3.8437e-003 - 4.8500e-003 -8.2974e+000 1.4297e-001 8.5703e-001 9.0897e-001 9.1032e-002 4.3839e-006 4.4922e-003 6.4287e-004 3.8537e-003 - 4.8600e-003 -8.2974e+000 1.4265e-001 8.5735e-001 9.0897e-001 9.1032e-002 2.7177e-006 4.5039e-003 6.4287e-004 3.8637e-003 - 4.8700e-003 -8.2974e+000 1.4234e-001 8.5766e-001 9.0897e-001 9.1032e-002 1.0515e-006 4.5155e-003 6.4287e-004 3.8737e-003 - 4.8800e-003 -8.2974e+000 1.4212e-001 8.5788e-001 9.0896e-001 9.1043e-002 1.0000e-010 1.0000e-010 6.4338e-004 3.8836e-003 - 4.8900e-003 -8.2975e+000 1.4208e-001 8.5792e-001 9.0892e-001 9.1075e-002 1.0000e-010 1.0000e-010 6.4478e-004 3.8934e-003 - 4.9000e-003 -8.2977e+000 1.4204e-001 8.5796e-001 9.0889e-001 9.1107e-002 1.0000e-010 1.0000e-010 6.4617e-004 3.9031e-003 - 4.9100e-003 -8.2978e+000 1.4200e-001 8.5800e-001 9.0886e-001 9.1139e-002 1.0000e-010 1.0000e-010 6.4756e-004 3.9129e-003 - 4.9200e-003 -8.2979e+000 1.4195e-001 8.5805e-001 9.0883e-001 9.1171e-002 1.0000e-010 1.0000e-010 6.4895e-004 3.9226e-003 - 4.9300e-003 -8.2980e+000 1.4191e-001 8.5809e-001 9.0880e-001 9.1202e-002 1.0000e-010 1.0000e-010 6.5034e-004 3.9324e-003 - 4.9400e-003 -8.2982e+000 1.4187e-001 8.5813e-001 9.0877e-001 9.1234e-002 1.0000e-010 1.0000e-010 6.5173e-004 3.9422e-003 - 4.9500e-003 -8.2983e+000 1.4183e-001 8.5817e-001 9.0873e-001 9.1266e-002 1.0000e-010 1.0000e-010 6.5312e-004 3.9519e-003 - 4.9600e-003 -8.2984e+000 1.4179e-001 8.5821e-001 9.0870e-001 9.1298e-002 1.0000e-010 1.0000e-010 6.5451e-004 3.9617e-003 - 4.9700e-003 -8.2986e+000 1.4174e-001 8.5826e-001 9.0867e-001 9.1330e-002 1.0000e-010 1.0000e-010 6.5589e-004 3.9714e-003 - 4.9800e-003 -8.2987e+000 1.4170e-001 8.5830e-001 9.0864e-001 9.1361e-002 1.0000e-010 1.0000e-010 6.5728e-004 3.9812e-003 - 4.9900e-003 -8.2988e+000 1.4166e-001 8.5834e-001 9.0861e-001 9.1393e-002 1.0000e-010 1.0000e-010 6.5866e-004 3.9909e-003 - 5.0000e-003 -8.2989e+000 1.4162e-001 8.5838e-001 9.0858e-001 9.1425e-002 1.0000e-010 1.0000e-010 6.6005e-004 4.0007e-003 - 5.0000e-003 -8.2989e+000 1.4162e-001 8.5838e-001 9.0858e-001 9.1425e-002 1.0000e-010 1.0000e-010 6.6005e-004 4.0007e-003 - 1.0000e-002 -8.3554e+000 1.2447e-001 8.7553e-001 8.9362e-001 1.0638e-001 1.0000e-010 1.0000e-010 1.2638e-003 8.8897e-003 - 1.5000e-002 -8.4009e+000 1.1217e-001 8.8783e-001 8.8002e-001 1.1998e-001 1.0000e-010 1.0000e-010 1.7427e-003 1.3794e-002 - 2.0000e-002 -8.4394e+000 1.0269e-001 8.9731e-001 8.6737e-001 1.3263e-001 1.0000e-010 1.0000e-010 2.1410e-003 1.8708e-002 - 2.5000e-002 -8.4726e+000 9.5063e-002 9.0494e-001 8.5547e-001 1.4453e-001 1.0000e-010 1.0000e-010 2.4823e-003 2.3630e-002 - 3.0000e-002 -8.5020e+000 8.8733e-002 9.1127e-001 8.4417e-001 1.5583e-001 1.0000e-010 1.0000e-010 2.7808e-003 2.8558e-002 - 3.5000e-002 -8.5282e+000 8.3362e-002 9.1664e-001 8.3338e-001 1.6662e-001 1.0000e-010 1.0000e-010 3.0458e-003 3.3492e-002 - 4.0000e-002 -8.5520e+000 7.8729e-002 9.2127e-001 8.2306e-001 1.7694e-001 1.0000e-010 1.0000e-010 3.2840e-003 3.8429e-002 - 4.5000e-002 -8.5736e+000 7.4675e-002 9.2532e-001 8.1313e-001 1.8687e-001 1.0000e-010 1.0000e-010 3.5001e-003 4.3370e-002 - 5.0000e-002 -8.5934e+000 7.1091e-002 9.2891e-001 8.0358e-001 1.9642e-001 1.0000e-010 1.0000e-010 3.6976e-003 4.8315e-002 - 5.5000e-002 -8.6117e+000 6.7891e-002 9.3211e-001 7.9435e-001 2.0565e-001 1.0000e-010 1.0000e-010 3.8794e-003 5.3262e-002 - 6.0000e-002 -8.6288e+000 6.5012e-002 9.3499e-001 7.8543e-001 2.1457e-001 1.0000e-010 1.0000e-010 4.0477e-003 5.8212e-002 - 6.5000e-002 -8.6446e+000 6.2405e-002 9.3760e-001 7.7679e-001 2.2321e-001 1.0000e-010 1.0000e-010 4.2041e-003 6.3165e-002 - 7.0000e-002 -8.6594e+000 6.0029e-002 9.3997e-001 7.6842e-001 2.3158e-001 1.0000e-010 1.0000e-010 4.3503e-003 6.8119e-002 - 7.5000e-002 -8.6734e+000 5.7853e-002 9.4215e-001 7.6029e-001 2.3971e-001 1.0000e-010 1.0000e-010 4.4872e-003 7.3076e-002 - 8.0000e-002 -8.6865e+000 5.5851e-002 9.4415e-001 7.5239e-001 2.4761e-001 1.0000e-010 1.0000e-010 4.6160e-003 7.8034e-002 - 8.5000e-002 -8.6989e+000 5.4001e-002 9.4600e-001 7.4471e-001 2.5529e-001 1.0000e-010 1.0000e-010 4.7375e-003 8.2993e-002 - 9.0000e-002 -8.7106e+000 5.2285e-002 9.4771e-001 7.3723e-001 2.6277e-001 1.0000e-010 1.0000e-010 4.8524e-003 8.7955e-002 - 9.5000e-002 -8.7217e+000 5.0689e-002 9.4931e-001 7.2995e-001 2.7005e-001 1.0000e-010 1.0000e-010 4.9614e-003 9.2917e-002 - 1.0000e-001 -8.7323e+000 4.9199e-002 9.5080e-001 7.2285e-001 2.7715e-001 1.0000e-010 1.0000e-010 5.0649e-003 9.7881e-002 - 1.0000e-001 -8.7323e+000 4.9199e-002 9.5080e-001 7.2285e-001 2.7715e-001 1.0000e-010 1.0000e-010 5.0649e-003 9.7881e-002 - 2.0000e-001 -8.8736e+000 3.1644e-002 9.6836e-001 6.0934e-001 3.9066e-001 1.0000e-010 1.0000e-010 6.4489e-003 1.9734e-001 - 3.0000e-001 -8.9506e+000 2.3703e-002 9.7630e-001 5.3013e-001 4.6987e-001 1.0000e-010 1.0000e-010 7.2109e-003 2.9700e-001 - 4.0000e-001 -9.0006e+000 1.9069e-002 9.8093e-001 4.7057e-001 5.2943e-001 1.0000e-010 1.0000e-010 7.7130e-003 3.9676e-001 - 5.0000e-001 -9.0363e+000 1.6001e-002 9.8400e-001 4.2376e-001 5.7624e-001 1.0000e-010 1.0000e-010 8.0750e-003 4.9658e-001 - 6.0000e-001 -9.0633e+000 1.3808e-002 9.8619e-001 3.8581e-001 6.1419e-001 1.0000e-010 1.0000e-010 8.3510e-003 5.9643e-001 - 7.0000e-001 -9.0844e+000 1.2157e-002 9.8784e-001 3.5434e-001 6.4566e-001 1.0000e-010 1.0000e-010 8.5696e-003 6.9632e-001 - 8.0000e-001 -9.1015e+000 1.0867e-002 9.8913e-001 3.2777e-001 6.7223e-001 1.0000e-010 1.0000e-010 8.7476e-003 7.9622e-001 - 9.0000e-001 -9.1156e+000 9.8291e-003 9.9017e-001 3.0500e-001 6.9500e-001 1.0000e-010 1.0000e-010 8.8956e-003 8.9614e-001 - 1.0000e+000 -9.1275e+000 8.9753e-003 9.9102e-001 2.8526e-001 7.1474e-001 1.0000e-010 1.0000e-010 9.0209e-003 9.9607e-001 - 1.1000e+000 -9.1377e+000 8.2601e-003 9.9174e-001 2.6796e-001 7.3204e-001 1.0000e-010 1.0000e-010 9.1285e-003 1.0960e+000 - 1.2000e+000 -9.1465e+000 7.6520e-003 9.9235e-001 2.5268e-001 7.4732e-001 1.0000e-010 1.0000e-010 9.2219e-003 1.1960e+000 - 1.3000e+000 -9.1542e+000 7.1283e-003 9.9287e-001 2.3907e-001 7.6093e-001 1.0000e-010 1.0000e-010 9.3039e-003 1.2959e+000 - 1.4000e+000 -9.1610e+000 6.6725e-003 9.9333e-001 2.2688e-001 7.7312e-001 1.0000e-010 1.0000e-010 9.3764e-003 1.3959e+000 - 1.5000e+000 -9.1670e+000 6.2720e-003 9.9373e-001 2.1588e-001 7.8412e-001 1.0000e-010 1.0000e-010 9.4410e-003 1.4958e+000 - 1.6000e+000 -9.1724e+000 5.9173e-003 9.9408e-001 2.0591e-001 7.9409e-001 1.0000e-010 1.0000e-010 9.4990e-003 1.5958e+000 - 1.7000e+000 -9.1772e+000 5.6010e-003 9.9440e-001 1.9683e-001 8.0317e-001 1.0000e-010 1.0000e-010 9.5514e-003 1.6958e+000 - 1.8000e+000 -9.1816e+000 5.3170e-003 9.9468e-001 1.8852e-001 8.1148e-001 1.0000e-010 1.0000e-010 9.5989e-003 1.7957e+000 - 1.9000e+000 -9.1856e+000 5.0606e-003 9.9494e-001 1.8089e-001 8.1911e-001 1.0000e-010 1.0000e-010 9.6422e-003 1.8957e+000 - 2.0000e+000 -9.1892e+000 4.8280e-003 9.9517e-001 1.7386e-001 8.2614e-001 1.0000e-010 1.0000e-010 9.6818e-003 1.9957e+000 - 2.1000e+000 -9.1926e+000 4.6159e-003 9.9538e-001 1.6736e-001 8.3264e-001 1.0000e-010 1.0000e-010 9.7182e-003 2.0957e+000 - 2.2000e+000 -9.1957e+000 4.4218e-003 9.9558e-001 1.6133e-001 8.3867e-001 1.0000e-010 1.0000e-010 9.7518e-003 2.1956e+000 - 2.3000e+000 -9.1985e+000 4.2435e-003 9.9576e-001 1.5573e-001 8.4427e-001 1.0000e-010 1.0000e-010 9.7829e-003 2.2956e+000 - 2.4000e+000 -9.2012e+000 4.0790e-003 9.9592e-001 1.5050e-001 8.4950e-001 1.0000e-010 1.0000e-010 9.8117e-003 2.3956e+000 - 2.5000e+000 -9.2036e+000 3.9269e-003 9.9607e-001 1.4561e-001 8.5439e-001 1.0000e-010 1.0000e-010 9.8385e-003 2.4956e+000 - 2.6000e+000 -9.2059e+000 3.7858e-003 9.9621e-001 1.4103e-001 8.5897e-001 1.0000e-010 1.0000e-010 9.8636e-003 2.5956e+000 - 2.7000e+000 -9.2080e+000 3.6545e-003 9.9635e-001 1.3674e-001 8.6326e-001 1.0000e-010 1.0000e-010 9.8870e-003 2.6956e+000 - 2.8000e+000 -9.2100e+000 3.5320e-003 9.9647e-001 1.3269e-001 8.6731e-001 1.0000e-010 1.0000e-010 9.9089e-003 2.7955e+000 - 2.9000e+000 -9.2119e+000 3.4175e-003 9.9658e-001 1.2889e-001 8.7111e-001 1.0000e-010 1.0000e-010 9.9295e-003 2.8955e+000 - 3.0000e+000 -9.2137e+000 3.3103e-003 9.9669e-001 1.2529e-001 8.7471e-001 1.0000e-010 1.0000e-010 9.9489e-003 2.9955e+000 - 3.1000e+000 -9.2153e+000 3.2096e-003 9.9679e-001 1.2189e-001 8.7811e-001 1.0000e-010 1.0000e-010 9.9672e-003 3.0955e+000 - 3.2000e+000 -9.2169e+000 3.1148e-003 9.9689e-001 1.1867e-001 8.8133e-001 1.0000e-010 1.0000e-010 9.9845e-003 3.1955e+000 - 3.3000e+000 -9.2184e+000 3.0255e-003 9.9697e-001 1.1562e-001 8.8438e-001 1.0000e-010 1.0000e-010 1.0001e-002 3.2955e+000 - 3.4000e+000 -9.2198e+000 2.9412e-003 9.9706e-001 1.1272e-001 8.8728e-001 1.0000e-010 1.0000e-010 1.0016e-002 3.3955e+000 - 3.5000e+000 -9.2211e+000 2.8615e-003 9.9714e-001 1.0996e-001 8.9004e-001 1.0000e-010 1.0000e-010 1.0031e-002 3.4955e+000 - 3.6000e+000 -9.2223e+000 2.7860e-003 9.9721e-001 1.0734e-001 8.9266e-001 1.0000e-010 1.0000e-010 1.0045e-002 3.5955e+000 - 3.7000e+000 -9.2235e+000 2.7144e-003 9.9729e-001 1.0483e-001 8.9517e-001 1.0000e-010 1.0000e-010 1.0058e-002 3.6954e+000 - 3.8000e+000 -9.2247e+000 2.6464e-003 9.9735e-001 1.0245e-001 8.9755e-001 1.0000e-010 1.0000e-010 1.0071e-002 3.7954e+000 - 3.9000e+000 -9.2258e+000 2.5817e-003 9.9742e-001 1.0016e-001 8.9984e-001 1.0000e-010 1.0000e-010 1.0083e-002 3.8954e+000 - 4.0000e+000 -9.2268e+000 2.5201e-003 9.9748e-001 9.7983e-002 9.0202e-001 1.0000e-010 1.0000e-010 1.0094e-002 3.9954e+000 - 4.1000e+000 -9.2278e+000 2.4614e-003 9.9754e-001 9.5894e-002 9.0411e-001 1.0000e-010 1.0000e-010 1.0105e-002 4.0954e+000 - 4.2000e+000 -9.2287e+000 2.4054e-003 9.9759e-001 9.3893e-002 9.0611e-001 1.0000e-010 1.0000e-010 1.0116e-002 4.1954e+000 - 4.3000e+000 -9.2296e+000 2.3518e-003 9.9765e-001 9.1974e-002 9.0803e-001 1.0000e-010 1.0000e-010 1.0126e-002 4.2954e+000 - 4.4000e+000 -9.2305e+000 2.3006e-003 9.9770e-001 9.0132e-002 9.0987e-001 1.0000e-010 1.0000e-010 1.0135e-002 4.3954e+000 - 4.5000e+000 -9.2313e+000 2.2516e-003 9.9775e-001 8.8362e-002 9.1164e-001 1.0000e-010 1.0000e-010 1.0145e-002 4.4954e+000 - 4.6000e+000 -9.2321e+000 2.2047e-003 9.9780e-001 8.6660e-002 9.1334e-001 1.0000e-010 1.0000e-010 1.0154e-002 4.5954e+000 - 4.7000e+000 -9.2329e+000 2.1596e-003 9.9784e-001 8.5023e-002 9.1498e-001 1.0000e-010 1.0000e-010 1.0162e-002 4.6954e+000 - 4.8000e+000 -9.2336e+000 2.1164e-003 9.9788e-001 8.3447e-002 9.1655e-001 1.0000e-010 1.0000e-010 1.0170e-002 4.7954e+000 - 4.9000e+000 -9.2344e+000 2.0748e-003 9.9793e-001 8.1929e-002 9.1807e-001 1.0000e-010 1.0000e-010 1.0178e-002 4.8954e+000 - 5.0000e+000 -9.2350e+000 2.0349e-003 9.9797e-001 8.0464e-002 9.1954e-001 1.0000e-010 1.0000e-010 1.0186e-002 4.9954e+000 - 5.1000e+000 -9.2357e+000 1.9965e-003 9.9800e-001 7.9051e-002 9.2095e-001 1.0000e-010 1.0000e-010 1.0193e-002 5.0954e+000 - 5.2000e+000 -9.2363e+000 1.9595e-003 9.9804e-001 7.7687e-002 9.2231e-001 1.0000e-010 1.0000e-010 1.0200e-002 5.1954e+000 - 5.3000e+000 -9.2369e+000 1.9238e-003 9.9808e-001 7.6370e-002 9.2363e-001 1.0000e-010 1.0000e-010 1.0207e-002 5.2954e+000 - 5.4000e+000 -9.2375e+000 1.8895e-003 9.9811e-001 7.5096e-002 9.2490e-001 1.0000e-010 1.0000e-010 1.0214e-002 5.3954e+000 - 5.5000e+000 -9.2381e+000 1.8563e-003 9.9814e-001 7.3864e-002 9.2614e-001 1.0000e-010 1.0000e-010 1.0220e-002 5.4953e+000 - 5.6000e+000 -9.2387e+000 1.8243e-003 9.9818e-001 7.2672e-002 9.2733e-001 1.0000e-010 1.0000e-010 1.0226e-002 5.5953e+000 - 5.7000e+000 -9.2392e+000 1.7934e-003 9.9821e-001 7.1518e-002 9.2848e-001 1.0000e-010 1.0000e-010 1.0232e-002 5.6953e+000 - 5.8000e+000 -9.2397e+000 1.7635e-003 9.9824e-001 7.0400e-002 9.2960e-001 1.0000e-010 1.0000e-010 1.0238e-002 5.7953e+000 - 5.9000e+000 -9.2402e+000 1.7345e-003 9.9827e-001 6.9317e-002 9.3068e-001 1.0000e-010 1.0000e-010 1.0243e-002 5.8953e+000 - 6.0000e+000 -9.2407e+000 1.7066e-003 9.9829e-001 6.8266e-002 9.3173e-001 1.0000e-010 1.0000e-010 1.0249e-002 5.9953e+000 - 6.1000e+000 -9.2412e+000 1.6795e-003 9.9832e-001 6.7247e-002 9.3275e-001 1.0000e-010 1.0000e-010 1.0254e-002 6.0953e+000 - 6.2000e+000 -9.2416e+000 1.6532e-003 9.9835e-001 6.6258e-002 9.3374e-001 1.0000e-010 1.0000e-010 1.0259e-002 6.1953e+000 - 6.3000e+000 -9.2420e+000 1.6278e-003 9.9837e-001 6.5297e-002 9.3470e-001 1.0000e-010 1.0000e-010 1.0264e-002 6.2953e+000 - 6.4000e+000 -9.2425e+000 1.6031e-003 9.9840e-001 6.4364e-002 9.3564e-001 1.0000e-010 1.0000e-010 1.0269e-002 6.3953e+000 - 6.5000e+000 -9.2429e+000 1.5792e-003 9.9842e-001 6.3457e-002 9.3654e-001 1.0000e-010 1.0000e-010 1.0274e-002 6.4953e+000 - 6.6000e+000 -9.2433e+000 1.5560e-003 9.9844e-001 6.2576e-002 9.3742e-001 1.0000e-010 1.0000e-010 1.0278e-002 6.5953e+000 - 6.7000e+000 -9.2437e+000 1.5334e-003 9.9847e-001 6.1718e-002 9.3828e-001 1.0000e-010 1.0000e-010 1.0282e-002 6.6953e+000 - 6.8000e+000 -9.2441e+000 1.5115e-003 9.9849e-001 6.0884e-002 9.3912e-001 1.0000e-010 1.0000e-010 1.0287e-002 6.7953e+000 - 6.9000e+000 -9.2444e+000 1.4902e-003 9.9851e-001 6.0073e-002 9.3993e-001 1.0000e-010 1.0000e-010 1.0291e-002 6.8953e+000 - 7.0000e+000 -9.2448e+000 1.4695e-003 9.9853e-001 5.9282e-002 9.4072e-001 1.0000e-010 1.0000e-010 1.0295e-002 6.9953e+000 - 7.1000e+000 -9.2451e+000 1.4494e-003 9.9855e-001 5.8512e-002 9.4149e-001 1.0000e-010 1.0000e-010 1.0299e-002 7.0953e+000 - 7.2000e+000 -9.2455e+000 1.4298e-003 9.9857e-001 5.7762e-002 9.4224e-001 1.0000e-010 1.0000e-010 1.0303e-002 7.1953e+000 - 7.3000e+000 -9.2458e+000 1.4108e-003 9.9859e-001 5.7031e-002 9.4297e-001 1.0000e-010 1.0000e-010 1.0306e-002 7.2953e+000 - 7.4000e+000 -9.2461e+000 1.3922e-003 9.9861e-001 5.6318e-002 9.4368e-001 1.0000e-010 1.0000e-010 1.0310e-002 7.3953e+000 - 7.5000e+000 -9.2465e+000 1.3741e-003 9.9863e-001 5.5623e-002 9.4438e-001 1.0000e-010 1.0000e-010 1.0314e-002 7.4953e+000 - 7.6000e+000 -9.2468e+000 1.3565e-003 9.9864e-001 5.4944e-002 9.4506e-001 1.0000e-010 1.0000e-010 1.0317e-002 7.5953e+000 - 7.7000e+000 -9.2471e+000 1.3393e-003 9.9866e-001 5.4282e-002 9.4572e-001 1.0000e-010 1.0000e-010 1.0320e-002 7.6953e+000 - 7.8000e+000 -9.2474e+000 1.3226e-003 9.9868e-001 5.3636e-002 9.4636e-001 1.0000e-010 1.0000e-010 1.0324e-002 7.7953e+000 - 7.9000e+000 -9.2476e+000 1.3063e-003 9.9869e-001 5.3005e-002 9.4699e-001 1.0000e-010 1.0000e-010 1.0327e-002 7.8953e+000 - 8.0000e+000 -9.2479e+000 1.2903e-003 9.9871e-001 5.2389e-002 9.4761e-001 1.0000e-010 1.0000e-010 1.0330e-002 7.9953e+000 - 8.1000e+000 -9.2482e+000 1.2748e-003 9.9873e-001 5.1787e-002 9.4821e-001 1.0000e-010 1.0000e-010 1.0333e-002 8.0953e+000 - 8.2000e+000 -9.2485e+000 1.2596e-003 9.9874e-001 5.1199e-002 9.4880e-001 1.0000e-010 1.0000e-010 1.0336e-002 8.1953e+000 - 8.3000e+000 -9.2487e+000 1.2448e-003 9.9876e-001 5.0623e-002 9.4938e-001 1.0000e-010 1.0000e-010 1.0339e-002 8.2953e+000 - 8.4000e+000 -9.2490e+000 1.2303e-003 9.9877e-001 5.0061e-002 9.4994e-001 1.0000e-010 1.0000e-010 1.0342e-002 8.3953e+000 - 8.5000e+000 -9.2492e+000 1.2162e-003 9.9878e-001 4.9511e-002 9.5049e-001 1.0000e-010 1.0000e-010 1.0345e-002 8.4953e+000 - 8.6000e+000 -9.2495e+000 1.2024e-003 9.9880e-001 4.8973e-002 9.5103e-001 1.0000e-010 1.0000e-010 1.0347e-002 8.5953e+000 - 8.7000e+000 -9.2497e+000 1.1889e-003 9.9881e-001 4.8447e-002 9.5155e-001 1.0000e-010 1.0000e-010 1.0350e-002 8.6953e+000 - 8.8000e+000 -9.2499e+000 1.1757e-003 9.9882e-001 4.7931e-002 9.5207e-001 1.0000e-010 1.0000e-010 1.0353e-002 8.7953e+000 - 8.9000e+000 -9.2502e+000 1.1628e-003 9.9884e-001 4.7427e-002 9.5257e-001 1.0000e-010 1.0000e-010 1.0355e-002 8.8953e+000 - 9.0000e+000 -9.2504e+000 1.1501e-003 9.9885e-001 4.6933e-002 9.5307e-001 1.0000e-010 1.0000e-010 1.0358e-002 8.9953e+000 - 9.1000e+000 -9.2506e+000 1.1378e-003 9.9886e-001 4.6449e-002 9.5355e-001 1.0000e-010 1.0000e-010 1.0360e-002 9.0953e+000 - 9.2000e+000 -9.2508e+000 1.1257e-003 9.9887e-001 4.5975e-002 9.5402e-001 1.0000e-010 1.0000e-010 1.0363e-002 9.1953e+000 - 9.3000e+000 -9.2510e+000 1.1138e-003 9.9889e-001 4.5511e-002 9.5449e-001 1.0000e-010 1.0000e-010 1.0365e-002 9.2953e+000 - 9.4000e+000 -9.2512e+000 1.1022e-003 9.9890e-001 4.5056e-002 9.5494e-001 1.0000e-010 1.0000e-010 1.0367e-002 9.3953e+000 - 9.5000e+000 -9.2514e+000 1.0909e-003 9.9891e-001 4.4610e-002 9.5539e-001 1.0000e-010 1.0000e-010 1.0369e-002 9.4953e+000 - 9.6000e+000 -9.2516e+000 1.0797e-003 9.9892e-001 4.4173e-002 9.5583e-001 1.0000e-010 1.0000e-010 1.0372e-002 9.5953e+000 - 9.7000e+000 -9.2518e+000 1.0688e-003 9.9893e-001 4.3744e-002 9.5626e-001 1.0000e-010 1.0000e-010 1.0374e-002 9.6953e+000 - 9.8000e+000 -9.2520e+000 1.0582e-003 9.9894e-001 4.3324e-002 9.5668e-001 1.0000e-010 1.0000e-010 1.0376e-002 9.7953e+000 - 9.9000e+000 -9.2522e+000 1.0477e-003 9.9895e-001 4.2911e-002 9.5709e-001 1.0000e-010 1.0000e-010 1.0378e-002 9.8952e+000 - 1.0000e+001 -9.2524e+000 1.0374e-003 9.9896e-001 4.2507e-002 9.5749e-001 1.0000e-010 1.0000e-010 1.0380e-002 9.9952e+000 diff --git a/phreeqc3-examples/examples_pc/ex11.out b/phreeqc3-examples/examples_pc/ex11.out deleted file mode 100644 index efb36a86..00000000 --- a/phreeqc3-examples/examples_pc/ex11.out +++ /dev/null @@ -1,214 +0,0 @@ - Input file: ..\examples\ex11 - Output file: ex11.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 11.--Transport and cation exchange. - SOLUTION 0 CaCl2 - units mmol/kgw - temp 25.0 - pH 7.0 charge - pe 12.5 O2(g) -0.68 - Ca 0.6 - Cl 1.2 - SOLUTION 1-40 Initial solution for column - units mmol/kgw - temp 25.0 - pH 7.0 charge - pe 12.5 O2(g) -0.68 - Na 1.0 - K 0.2 - N(5) 1.2 - END ------ -TITLE ------ - - Example 11.--Transport and cation exchange. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. CaCl2 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 6.000e-004 6.000e-004 - Cl 1.200e-003 1.200e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.995 Charge balance - pe = 13.632 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 155 - Density (g/cm3) = 0.99710 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.800e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 6.950e-020 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.519e-018 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 4 - Total H = 1.110124e+002 - Total O = 5.550675e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.058e-007 1.012e-007 -6.976 -6.995 -0.019 0.00 - OH- 1.049e-007 1.000e-007 -6.979 -7.000 -0.021 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Ca 6.000e-004 - Ca+2 6.000e-004 4.983e-004 -3.222 -3.302 -0.081 -18.10 - CaOH+ 8.569e-010 8.174e-010 -9.067 -9.088 -0.020 (0) -Cl 1.200e-003 - Cl- 1.200e-003 1.144e-003 -2.921 -2.941 -0.021 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61 -O(0) 5.351e-004 - O2 2.675e-004 2.676e-004 -3.573 -3.572 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.30 -44.40 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Initial solution 1. Initial solution for column - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 2.000e-004 2.000e-004 - N(5) 1.200e-003 1.200e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 13.630 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 146 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.200e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -9.247e-019 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.243e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.551035e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.045e-007 1.007e-007 -6.981 -6.997 -0.016 0.00 - OH- 1.045e-007 1.005e-007 -6.981 -6.998 -0.017 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61 -K 2.000e-004 - K+ 2.000e-004 1.923e-004 -3.699 -3.716 -0.017 9.01 -N(5) 1.200e-003 - NO3- 1.200e-003 1.154e-003 -2.921 -2.938 -0.017 29.53 -Na 1.000e-003 - Na+ 1.000e-003 9.621e-004 -3.000 -3.017 -0.017 -1.38 - NaOH 9.666e-021 9.668e-021 -20.015 -20.015 0.000 (0) -O(0) 5.351e-004 - O2 2.676e-004 2.676e-004 -3.573 -3.572 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.30 -44.40 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - EXCHANGE 1-40 - equilibrate 1 - X 0.0011 - COPY cell 1 101 - END -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.100e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 5.507e-004 5.507e-004 5.006e-001 -0.017 - NaX 5.493e-004 5.493e-004 4.994e-001 -0.017 - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - ADVECTION - cells 40 - shifts 100 - punch_cells 40 - punch_frequency 1 - print_cells 40 - print_frequency 20 - PRINT - reset false -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. -SSQD for Cl after 2 Pore Volumes: 7.985703293728e-005 (mmol/L)^2 -------------------------------- -End of Run after 6.718 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex11adv.sel b/phreeqc3-examples/examples_pc/ex11adv.sel deleted file mode 100644 index 4f2f16f6..00000000 --- a/phreeqc3-examples/examples_pc/ex11adv.sel +++ /dev/null @@ -1,101 +0,0 @@ - step Na Cl K Ca Pore_vol - 1 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.7500e-002 - 2 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.2500e-002 - 3 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.7500e-002 - 4 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.1250e-001 - 5 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.3750e-001 - 6 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.6250e-001 - 7 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.8750e-001 - 8 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.1250e-001 - 9 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.3750e-001 - 10 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.6250e-001 - 11 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.8750e-001 - 12 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.1250e-001 - 13 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.3750e-001 - 14 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.6250e-001 - 15 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.8750e-001 - 16 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.1250e-001 - 17 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.3750e-001 - 18 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.6250e-001 - 19 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.8750e-001 - 20 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.1250e-001 - 21 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.3750e-001 - 22 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.6250e-001 - 23 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.8750e-001 - 24 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.1250e-001 - 25 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.3750e-001 - 26 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.6250e-001 - 27 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.8750e-001 - 28 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.1250e-001 - 29 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.3750e-001 - 30 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.6250e-001 - 31 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.8750e-001 - 32 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.1250e-001 - 33 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.3750e-001 - 34 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.6250e-001 - 35 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.8750e-001 - 36 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.1250e-001 - 37 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.3750e-001 - 38 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.6250e-001 - 39 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.8750e-001 - 40 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0125e+000 - 41 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0375e+000 - 42 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0625e+000 - 43 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0875e+000 - 44 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1125e+000 - 45 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1375e+000 - 46 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1625e+000 - 47 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1875e+000 - 48 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2125e+000 - 49 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2375e+000 - 50 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2625e+000 - 51 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2875e+000 - 52 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3125e+000 - 53 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3375e+000 - 54 9.9998e-004 1.2000e-003 2.0002e-004 0.0000e+000 1.3625e+000 - 55 9.9993e-004 1.2000e-003 2.0007e-004 0.0000e+000 1.3875e+000 - 56 9.9969e-004 1.2000e-003 2.0031e-004 0.0000e+000 1.4125e+000 - 57 9.9860e-004 1.2000e-003 2.0140e-004 0.0000e+000 1.4375e+000 - 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Input file: ..\examples\ex12 - Output file: ex12.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 12.--Advective and diffusive transport of heat and solutes. - Two different boundary conditions at column ends. - After diffusion temperature should equal Na-conc in mmol/l. - SOLUTION 0 24.0 mM KNO3 - units mol/kgw - temp 0 # Incoming solution 0C - pH 7.0 - pe 12.0 O2(g) -0.67 - K 24.e-3 - N(5) 24.e-3 - SOLUTION 1-60 0.001 mM KCl - units mol/kgw - temp 25 # Column is at 25C - pH 7.0 - pe 12.0 O2(g) -0.67 - K 1e-6 - Cl 1e-6 - EXCHANGE_SPECIES - Na+ + X- = NaX - log_k 0.0 - gamma 4.0 0.075 - H+ + X- = HX - log_k -99. - gamma 9.0 0.0 - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-60 - KX 0.048 - PRINT - reset false -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. -------------------------------- -End of Run after 2.971 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex12.sel b/phreeqc3-examples/examples_pc/ex12.sel deleted file mode 100644 index 390f190c..00000000 --- a/phreeqc3-examples/examples_pc/ex12.sel +++ /dev/null @@ -1,124 +0,0 @@ - dist_x temp Na_mmol K_mmol Cl_mmol - -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 0.499999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 19.1666 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 0.166667 2.173421535788e+001 2.173403615953e+001 2.265963837555e+000 2.269804797032e+001 - 0.499999 1.732877881413e+001 1.732819001087e+001 6.671809981454e+000 2.011807085411e+001 - 0.833333 1.328084086748e+001 1.327978568452e+001 1.072021430460e+001 1.760856603201e+001 - 1.16667 9.764795286473e+000 9.763307030562e+000 1.423669295684e+001 1.521227157403e+001 - 1.5 6.876991640216e+000 6.875215357889e+000 1.712478462909e+001 1.296595961048e+001 - 1.83333 4.633455928133e+000 4.631602980036e+000 1.936839700748e+001 1.089879733960e+001 - 2.16666 2.983966658034e+000 2.982242889554e+000 2.101775709911e+001 9.031344427758e+000 - 2.5 1.835677067050e+000 1.834226374329e+000 2.216577361581e+001 7.375229710892e+000 - 2.83333 1.078314727713e+000 1.077198297055e+000 2.292280169465e+001 5.933476222831e+000 - 3.16666 6.047305557783e-001 6.039382767761e-001 2.339606171644e+001 4.701379781811e+000 - 3.5 3.237709470080e-001 3.232490525503e-001 2.367675094204e+001 3.667800399947e+000 - 3.83333 1.655104664086e-001 1.651896627897e-001 2.383481033299e+001 2.816701882840e+000 - 4.16666 8.080257204240e-002 8.061777228930e-002 2.391938222449e+001 2.128773573943e+000 - 4.5 3.768568646672e-002 3.758557520054e-002 2.396241442239e+001 1.582986272151e+000 - 4.83333 1.679767756894e-002 1.674652868007e-002 2.398325346955e+001 1.157966472261e+000 - 5.16666 7.158752063679e-003 7.134045497620e-003 2.399286595322e+001 8.331126368287e-001 - 5.49999 2.918449214332e-003 2.907143227833e-003 2.399709285586e+001 5.894176946317e-001 - 5.83333 1.138722696040e-003 1.133812458916e-003 2.399886618691e+001 4.099979928610e-001 - 6.16666 4.254688736287e-004 4.234417516094e-004 2.399957655782e+001 2.803568840115e-001 - 6.49999 1.523139982618e-004 1.515173747096e-004 2.399984848233e+001 1.884293356558e-001 - 6.83333 5.227267557720e-005 5.197429139395e-005 2.399994802552e+001 1.244625136568e-001 - 7.16666 1.720732480116e-005 1.710067670520e-005 2.399998289920e+001 8.078763518345e-002 - 7.49999 5.436192373459e-006 5.399779934586e-006 2.399999460014e+001 5.153271367641e-002 - 7.83333 1.649130959657e-006 1.637243309840e-006 2.399999836271e+001 3.231654723603e-002 - 8.16666 4.806491381349e-007 4.769346821472e-007 2.399999952303e+001 1.995365519780e-002 - 8.49999 1.346725366297e-007 1.335606126723e-007 2.399999986642e+001 1.218958904147e-002 - 8.83332 3.634765898121e-008 3.602791823423e-008 2.399999996396e+001 7.477287155023e-003 - 9.16666 9.688623034758e-009 9.597779740065e-009 2.399999999039e+001 4.798487469932e-003 - 9.49999 3.521368975345e-009 3.486220156105e-009 2.399999999651e+001 3.529761276500e-003 - 9.83332 5.266906600210e-009 5.215746665698e-009 2.399999999478e+001 3.350250040814e-003 - 10.1667 1.826871464229e-008 1.810246236093e-008 2.399999998189e+001 4.187235208024e-003 - 10.5 6.734356349056e-008 6.676736130756e-008 2.399999993322e+001 6.195716013747e-003 - 10.8333 2.402639314420e-007 2.383343344210e-007 2.399999976165e+001 9.768664012917e-003 - 11.1667 8.242843018529e-007 8.180891038318e-007 2.399999918189e+001 1.557505013534e-002 - 11.5 2.716922549622e-006 2.697877246438e-006 2.399999730208e+001 2.462264894634e-002 - 11.8333 8.598959192629e-006 8.542946811720e-006 2.399999145699e+001 3.834165440468e-002 - 12.1667 2.611819663843e-005 2.596074261954e-005 2.399997403917e+001 5.868305693641e-002 - 12.5 7.608967015818e-005 7.566701713315e-005 2.399992433285e+001 8.822247450093e-002 - 12.8333 2.124941138159e-004 2.114118443699e-004 2.399978858795e+001 1.302558794728e-001 - 13.1667 5.685367828663e-004 5.658959578912e-004 2.399943410375e+001 1.888688939336e-001 - 13.5 1.456506511045e-003 1.450373186455e-003 2.399854962640e+001 2.689568433448e-001 - 13.8333 3.570772369452e-003 3.557230844913e-003 2.399644276858e+001 3.761696764497e-001 - 14.1667 8.372702446682e-003 8.344318206136e-003 2.399165568100e+001 5.167554989985e-001 - 14.5 1.876668623423e-002 1.871028305844e-002 2.398128971588e+001 6.972801618689e-001 - 14.8333 4.018855158439e-002 4.008246068967e-002 2.395991753791e+001 9.242091443375e-001 - 15.1667 8.218587185627e-002 8.199729505439e-002 2.391800270314e+001 1.203352315082e+000 - 15.5 1.604262488969e-001 1.601100284622e-001 2.383988996926e+001 1.539191520807e+000 - 15.8333 2.987859018573e-001 2.982865096982e-001 2.370171348749e+001 1.934133647610e+000 - 16.1667 5.307585250720e-001 5.300169112808e-001 2.346998308535e+001 2.387754908516e+000 - 16.5 8.989956902916e-001 8.979611507920e-001 2.310203884529e+001 2.896121734262e+000 - 16.8333 1.451582042996e+000 1.450226361435e+000 2.254977363415e+001 3.451285434097e+000 - 17.1666 2.233972730862e+000 2.232300602858e+000 2.176769939235e+001 4.041047732556e+000 - 17.5 3.276610346604e+000 3.274658958315e+000 2.072534103672e+001 4.649079608372e+000 - 17.8333 4.580032365347e+000 4.577856581102e+000 1.942214341403e+001 5.255445898750e+000 - 18.1666 6.101263069883e+000 6.098911107783e+000 1.790108888776e+001 5.837544906620e+000 - 18.5 7.746550873541e+000 7.744044086566e+000 1.625595590971e+001 6.371420572377e+000 - 18.8333 9.375124349924e+000 9.372456106620e+000 1.462754389061e+001 6.833351769762e+000 - 19.1666 1.081616435699e+001 1.081332243661e+001 1.318667756165e+001 7.201577340309e+000 - 19.5 1.189711477283e+001 1.189411416970e+001 1.210588582944e+001 7.457984760702e+000 - 19.8333 1.247718192302e+001 1.247408415259e+001 1.152591584704e+001 7.589581188880e+000 diff --git a/phreeqc3-examples/examples_pc/ex12a.out b/phreeqc3-examples/examples_pc/ex12a.out deleted file mode 100644 index 291af88a..00000000 --- a/phreeqc3-examples/examples_pc/ex12a.out +++ /dev/null @@ -1,171 +0,0 @@ - Input file: ..\examples\ex12a - Output file: ex12a.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 12a.--Advective and diffusive transport of heat and solutes. - Constant boundary condition at one end, closed at other. - The problem is designed so that temperature should equal Na-conc - (in mmol/kgw) after diffusion. Compares with analytical solution - for 20-cell and 60-cell models. - EXCHANGE_SPECIES - Na+ + X- = NaX - log_k 0.0 - gamma 4.0 0.075 - H+ + X- = HX - log_k -99. - gamma 9.0 0.0 - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 - SOLUTION 1-19 24.0 mM KNO3 - units mol/kgw - temp 0 # Incoming solution 0C - pH 7.0 - pe 12.0 O2(g) -0.67 - K 24.e-3 - N(5) 24.e-3 - EXCHANGE 1-19 - KX 0.048 - SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond) - units mol/kgw - temp 24 - pH 7.0 - pe 12.0 O2(g) -0.67 - Na 24.e-3 - Cl 24.e-3 - EXCHANGE 20 - NaX 0.048 - PRINT - reset false - status false - COPY solution 20 58-60 # for 60-cell model - COPY exchange 20 58-60 # for 60-cell model - END - TRANSPORT # Diffuse 24C, NaCl solution from column ends - cells 20 - shifts 1 - flow_direction diffusion - boundary_conditions constant closed - lengths 1.0 - thermal_diffusion 3.0 # Heat is retarded equal to Na - dispersivities 0.0 # No dispersion - diffusion_coefficient 0.3e-9 # m^2/s - time_step 1.0e+10 # 317 years, 19 substeps will be used - SELECTED_OUTPUT -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - file ex12a.sel - high_precision true - reset false - distance true - temperature true - USER_PUNCH - heading Na_mmol K_mmol Cl_mmol error_Cl error_Na - 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 - 20 x = DIST - 30 if (x > 8.5 OR SIM_TIME <= 0) THEN END - 40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END - 50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 - 60 READ a1, a2, a3, a4, a5, a6 - 70 REM calculate error in Cl - 80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) - 90 GOSUB 2000 # erfc(z)... - 100 erfc_Cl = erfc - 110 REM calculate error in Na, 3 times retarded - 120 z = z * SQRT(3.0) - 130 GOSUB 2000 # erfc(z)... - 140 erfc_Na = erfc - 150 REM punch results - 160 error_Cl = 0.024 * erfc_Cl - TOT("Cl") - 170 error_Na = 0.024 * erfc_Na - TOT("Na") - 180 PUNCH error_Cl, error_Na - 190 REM store results - 200 j = x - 0.5 - 210 PUT(error_Cl, SIM_NO, j, 1) - 220 PUT(error_Na, SIM_NO, j, 2) - 500 END - 2000 REM calculate erfc... - 2050 b = 1 / (1 + a6 * z) - 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) - 2080 RETURN - END - SELECTED_OUTPUT - user_punch false - SOLUTION 1-57 24.0 mM KNO3 - units mol/kgw - temp 0 # Incoming solution 0C - pH 7.0 - pe 12.0 O2(g) -0.67 - K 24.e-3 - N(5) 24.e-3 - EXCHANGE 1-57 - KX 0.048 - END - TRANSPORT # no need to redefine parameters that don't change from 20 cell model - cells 60 - lengths 0.33333333333333333 - punch_cells 1-60 - SELECTED_OUTPUT -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. -WARNING: No dispersivities were read; disp = 0 assumed. - user_punch true - END - SOLUTION # Initial solution calculation for pure water - PRINT - reset false # Initial solution calculation not printed - user_print true - SELECTED_OUTPUT - high_precision false # Controls precision for USER_PRINT too. - USER_PRINT - 10 PRINT " Error in Cl concentration Error in Na concentration" - 20 PRINT " ------------------------- -------------------------" - 30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell" - 40 PRINT " " - 50 FOR j = 0 TO 8 - 60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2) - 70 NEXT j - END -----------------------------------User print----------------------------------- - - Error in Cl concentration Error in Na concentration - ------------------------- ------------------------- - Distance 20-cell 60-cell 20-cell 60-cell - - 5.0000e-001 4.3817e-006 9.0009e-008 5.0683e-004 3.9986e-005 - 1.5000e+000 1.7304e-005 1.0407e-006 5.1271e-004 5.7063e-005 - 2.5000e+000 3.5613e-005 3.2028e-006 9.1860e-005 1.6175e-005 - 3.5000e+000 4.9599e-005 5.2170e-006 -3.6825e-005 -3.3665e-006 - 4.5000e+000 5.0063e-005 5.6393e-006 -1.9684e-005 -2.4769e-006 - 5.5000e+000 3.8208e-005 4.4560e-006 -4.0513e-006 -4.9123e-007 - 6.5000e+000 2.2627e-005 2.6979e-006 -4.8731e-007 -4.8141e-008 - 7.5000e+000 1.0547e-005 1.2626e-006 -3.9008e-008 -2.6645e-009 - 8.5000e+000 3.8231e-006 2.9867e-007 -2.2212e-009 -8.8983e-011 - -------------------------------- -End of Run after 2.401 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex12a.sel b/phreeqc3-examples/examples_pc/ex12a.sel deleted file mode 100644 index 91fc13ca..00000000 --- a/phreeqc3-examples/examples_pc/ex12a.sel +++ /dev/null @@ -1,167 +0,0 @@ - dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na - 0.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 2.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 3.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 4.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 5.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 6.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 7.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 8.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 9.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 10.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 11.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 12.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 13.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 14.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 15.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 16.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 17.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 18.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 - 19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 0.5 1.686181418415e+001 1.686133609177e+001 7.138663899863e+000 2.011377529320e+001 4.381717844656e-006 5.068336357409e-004 - 1.5 6.421492325960e+000 6.419558988179e+000 1.758044099842e+001 1.294968671941e+001 1.730376475936e-005 5.127073405408e-004 - 2.5 1.759908541854e+000 1.758534659752e+000 2.224146533045e+001 7.342808261286e+000 3.561257293500e-005 9.186006161718e-005 - 3.5 3.571924631562e-001 3.567054178236e-001 2.364329457694e+001 3.623408283675e+000 4.959925524517e-005 -3.682506955067e-005 - 4.5 5.490209781371e-002 5.479279662294e-002 2.394520720113e+001 1.538555967128e+000 5.006313596866e-005 -1.968447681294e-005 - 5.5 6.484238380348e-003 6.467124486865e-003 2.399353287476e+001 5.556625533105e-001 3.820767165789e-005 -4.051252484481e-006 - 6.5 5.926340095484e-004 5.906785139680e-004 2.399940932133e+001 1.684990632467e-001 2.262672987221e-005 -4.873052767427e-007 - 7.5 4.190926756604e-005 4.174299653747e-005 2.399995825704e+001 4.224784404200e-002 1.054699173428e-005 -3.900783490471e-008 - 8.5 2.276345750780e-006 2.265781715797e-006 2.399999773431e+001 8.664946370886e-003 3.823149392516e-006 -2.221207691848e-009 - 9.5 1.396593677778e-007 1.389123928101e-007 2.399999986119e+001 2.055609847091e-003 - 10.5 1.138869021831e-006 1.133447609147e-006 2.399999886665e+001 4.374443607422e-003 - 11.5 2.090811414205e-005 2.082226930773e-005 2.399997917780e+001 2.044715368546e-002 - 12.5 2.951795282278e-004 2.941575641835e-004 2.399970584241e+001 7.995922685932e-002 - 13.5 3.221164570742e-003 3.212049565132e-003 2.399678795014e+001 2.567109777338e-001 - 14.5 2.715473190226e-002 2.709461903621e-002 2.397290538002e+001 6.850286499837e-001 - 15.5 1.753541123879e-001 1.750694114097e-001 2.382493058642e+001 1.533872870595e+000 - 16.5 8.525032220200e-001 8.515834471020e-001 2.314841654903e+001 2.902126148036e+000 - 17.5 3.032149931402e+000 3.030261194913e+000 2.096973880001e+001 4.663139220088e+000 - 18.5 7.550952821146e+000 7.548456392614e+000 1.645154360353e+001 6.385483516912e+000 - 19.5 1.235834674495e+001 1.235529368930e+001 1.164470631042e+001 7.468268986450e+000 - dist_x temp - -99 0.000000000000e+000 - -99 0.000000000000e+000 - dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na - 0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 0.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 8.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 9.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 - 19.1667 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 - 0.166667 2.173421305916e+001 2.173403386063e+001 2.265966136454e+000 2.269804666230e+001 - 0.5 1.732877230198e+001 1.732818349805e+001 6.671816494272e+000 2.011806700217e+001 9.000887541549e-008 3.998622946738e-005 - 0.833333 1.328083118787e+001 1.327977600372e+001 1.072022398539e+001 1.760855984592e+001 - 1.16667 9.764783869793e+000 9.763295612528e+000 1.423670437488e+001 1.521226338234e+001 - 1.5 6.876979954453e+000 6.875203671250e+000 1.712479631573e+001 1.296594983166e+001 1.040652503724e-006 5.706265747056e-005 - 1.83333 4.633445178532e+000 4.631592230606e+000 1.936840775691e+001 1.089878644678e+001 - 2.16667 2.983957613764e+000 2.982233846694e+000 2.101776614197e+001 9.031332911127e+000 - 2.5 1.835670035272e+000 1.834219344965e+000 2.216578064517e+001 7.375218041904e+000 3.202792317071e-006 1.617537640467e-005 - 2.83333 1.078309641703e+000 1.077193213963e+000 2.292280677774e+001 5.933464823754e+000 - 3.16667 6.047271172834e-001 6.039348411755e-001 2.339606515204e+001 4.701369003147e+000 - 3.5 3.237687663205e-001 3.232468743552e-001 2.367675312023e+001 3.667790507022e+000 5.217031898444e-006 -3.366526082224e-006 - 3.83333 1.655091653734e-001 1.651883636707e-001 2.383481163211e+001 2.816693051599e+000 - 4.16667 8.080184009388e-002 8.061704167871e-002 2.391938295510e+001 2.128765894909e+000 - 4.5 3.768529738011e-002 3.758518697206e-002 2.396241481061e+001 1.582979760722e+000 5.639342374335e-006 -2.476867162061e-006 - 4.83333 1.679748179371e-002 1.674633341452e-002 2.398325366481e+001 1.157961083142e+000 - 5.16667 7.158658672534e-003 7.133952388493e-003 2.399286604633e+001 8.331082803343e-001 - 5.5 2.918406916536e-003 2.907101076095e-003 2.399709289802e+001 5.894142528778e-001 4.455972090611e-006 -4.912290737112e-007 - 5.83333 1.138704483513e-003 1.133794317456e-003 2.399886620505e+001 4.099953343101e-001 - 6.16667 4.254614091982e-004 4.234343197647e-004 2.399957656525e+001 2.803548753962e-001 - 6.5 1.523110828883e-004 1.515144734530e-004 2.399984848524e+001 1.884278508342e-001 2.697942284683e-006 -4.814123622780e-008 - 6.83333 5.227158933236e-005 5.197321094024e-005 2.399994802660e+001 1.244614394092e-001 - 7.16667 1.720693831522e-005 1.710029247319e-005 2.399998289958e+001 8.078687428779e-002 - 7.5 5.436060934909e-006 5.399649329740e-006 2.399999460027e+001 5.153218578890e-002 1.262649987387e-006 -2.664487696983e-009 - 7.83333 1.649088195275e-006 1.637200838983e-006 2.399999836275e+001 3.231618817415e-002 - 8.16667 4.806358157844e-007 4.769214582981e-007 2.399999952305e+001 1.995341519396e-002 - 8.5 1.346685590700e-007 1.335566666644e-007 2.399999986642e+001 1.218943044689e-002 2.986653165130e-007 -8.898264271568e-011 - 8.83333 3.634651793240e-008 3.602678686559e-008 2.399999996396e+001 7.477181954097e-003 - 9.16667 9.688299803978e-009 9.597459443197e-009 2.399999999040e+001 4.798414842272e-003 - 9.5 3.521245209155e-009 3.486097589011e-009 2.399999999651e+001 3.529705335038e-003 - 9.83333 5.266729325119e-009 5.215571061578e-009 2.399999999478e+001 3.350197790832e-003 - 10.1667 1.826814042878e-008 1.810189319862e-008 2.399999998189e+001 4.187174718005e-003 - 10.5 6.734157441183e-008 6.676538861847e-008 2.399999993323e+001 6.195634765136e-003 - 10.8333 2.402572726136e-007 2.383277268952e-007 2.399999976166e+001 9.768547400294e-003 - 11.1667 8.242629300769e-007 8.180678854826e-007 2.399999918191e+001 1.557488011749e-002 - 11.5 2.716856871595e-006 2.697812005999e-006 2.399999730215e+001 2.462240289774e-002 - 11.8333 8.598766106045e-006 8.542754913791e-006 2.399999145719e+001 3.834130427899e-002 - 12.1667 2.611765408526e-005 2.596020313725e-005 2.399997403971e+001 5.868256891991e-002 - 12.5 7.608821445992e-005 7.566556896871e-005 2.399992433429e+001 8.822180939102e-002 - 12.8333 2.124903882618e-004 2.114081363373e-004 2.399978859166e+001 1.302549940487e-001 - 13.1667 5.685276979853e-004 5.658869115669e-004 2.399943411280e+001 1.888677435751e-001 - 13.5 1.456485427866e-003 1.450352183380e-003 2.399854964740e+001 2.689553860812e-001 - 13.8333 3.570725867122e-003 3.557184499311e-003 2.399644281492e+001 3.761678784761e-001 - 14.1667 8.372605102191e-003 8.344221149602e-003 2.399165577806e+001 5.167533414725e-001 - 14.5 1.876649314861e-002 1.871009046794e-002 2.398128990847e+001 6.972776485195e-001 - 14.8333 4.018818934234e-002 4.008209924101e-002 2.395991789936e+001 9.242063091054e-001 - 15.1667 8.218523044497e-002 8.199665482203e-002 2.391800334337e+001 1.203349228726e+000 - 15.5 1.604251797020e-001 1.601089608817e-001 2.383989103684e+001 1.539188295216e+000 - 15.8333 2.987842293055e-001 2.982848391674e-001 2.370171515802e+001 1.934130436523e+000 - 16.1667 5.307560799548e-001 5.300144684538e-001 2.346998552818e+001 2.387751903536e+000 - 16.5 8.989923689458e-001 8.979578317650e-001 2.310204216431e+001 2.896119155482e+000 - 16.8333 1.451577886835e+000 1.450222207339e+000 2.254977778824e+001 3.451283515299e+000 - 17.1667 2.233968006579e+000 2.232295880160e+000 2.176770411505e+001 4.041046701767e+000 - 17.5 3.276605594066e+000 3.274654206808e+000 2.072534578822e+001 4.649079665424e+000 - 17.8333 4.580028376255e+000 4.577852592580e+000 1.942214740255e+001 5.255447192236e+000 - 18.1667 6.101260773083e+000 6.098908811257e+000 1.790109118429e+001 5.837547513114e+000 - 18.5 7.746551133352e+000 7.744044346443e+000 1.625595564983e+001 6.371424480901e+000 - 18.8333 9.375127722697e+000 9.372459479177e+000 1.462754051806e+001 6.833356874068e+000 - 19.1667 1.081617088116e+001 1.081332896011e+001 1.318667103815e+001 7.201583440728e+000 - 19.5 1.189712387179e+001 1.189412326746e+001 1.210587673167e+001 7.457991576082e+000 - 19.8333 1.247719247117e+001 1.247409469918e+001 1.152590530045e+001 7.589588377770e+000 - dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na - -99 25.000 0.0000e+000 0.0000e+000 0.0000e+000 diff --git a/phreeqc3-examples/examples_pc/ex13a.out b/phreeqc3-examples/examples_pc/ex13a.out deleted file mode 100644 index d349e13c..00000000 --- a/phreeqc3-examples/examples_pc/ex13a.out +++ /dev/null @@ -1,336 +0,0 @@ - Input file: ..\examples\ex13a - Output file: ex13a.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. - Implicit definition of first-order exchange model. - SOLUTION 0 # 1 mmol/L NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END ------ -TITLE ------ - - Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. - Implicit definition of first-order exchange model. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 192 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.500e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.549e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 - H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -N(5) 1.000e-003 - NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 -Na 1.000e-003 - Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 - NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) -O(0) 5.110e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.04 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-41 - equilibrate 1 - X 1.e-3 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 - NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 -N(0) 1.351e-019 - N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-016 - NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - reset false - status false - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 1 6.8e-6 0.3 0.1 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution with KNO3 reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - SELECTED_OUTPUT - file ex13a.sel - reset false - solution - distance true - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 Example 13A - -headings Distance Na Cl - -chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors" - -axis_titles "Distance, in meters" "Millimoles per kilogram water" - -axis_scale x_axis 0 2 - -axis_scale y_axis 0 0.8 - -plot_concentration_vs x - -start - 10 GRAPH_X DIST - 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 - -end - END -------------------------------- -End of Run after 0.957 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex13a.sel b/phreeqc3-examples/examples_pc/ex13a.sel deleted file mode 100644 index 09581374..00000000 --- a/phreeqc3-examples/examples_pc/ex13a.sel +++ /dev/null @@ -1,67 +0,0 @@ - soln dist_x Cl_mmol Na_mmol - 1 0.05 9.6495e-001 8.8504e-001 - 2 0.15 9.1812e-001 6.9360e-001 - 3 0.25 8.4451e-001 4.3288e-001 - 4 0.35 7.1652e-001 1.9734e-001 - 5 0.45 4.9952e-001 6.0705e-002 - 6 0.55 2.4048e-001 1.1785e-002 - 7 0.65 7.2812e-002 1.4039e-003 - 8 0.75 1.3132e-002 9.9324e-005 - 9 0.85 1.2882e-003 3.8318e-006 - 10 0.95 5.2940e-005 6.2140e-008 - 11 1.05 0.0000e+000 0.0000e+000 - 12 1.15 0.0000e+000 0.0000e+000 - 13 1.25 0.0000e+000 0.0000e+000 - 14 1.35 0.0000e+000 0.0000e+000 - 15 1.45 0.0000e+000 0.0000e+000 - 16 1.55 0.0000e+000 0.0000e+000 - 17 1.65 0.0000e+000 0.0000e+000 - 18 1.75 0.0000e+000 0.0000e+000 - 19 1.85 0.0000e+000 0.0000e+000 - 20 1.95 0.0000e+000 0.0000e+000 - 1 0.05 7.5889e-003 2.0250e-002 - 2 0.15 1.7993e-002 5.0943e-002 - 3 0.25 3.3135e-002 1.0209e-001 - 4 0.35 5.3591e-002 1.7480e-001 - 5 0.45 8.0158e-002 2.5484e-001 - 6 0.55 1.1396e-001 3.1308e-001 - 7 0.65 1.5767e-001 3.2277e-001 - 8 0.75 2.1666e-001 2.7968e-001 - 9 0.85 2.9573e-001 2.0468e-001 - 10 0.95 3.8769e-001 1.2726e-001 - 11 1.05 4.6467e-001 6.7581e-002 - 12 1.15 4.9243e-001 3.0745e-002 - 13 1.25 4.5811e-001 1.1988e-002 - 14 1.35 3.7620e-001 3.9981e-003 - 15 1.45 2.7323e-001 1.1366e-003 - 16 1.55 1.7416e-001 2.7440e-004 - 17 1.65 9.6074e-002 5.6038e-005 - 18 1.75 4.5211e-002 9.6477e-006 - 19 1.85 1.7934e-002 1.3954e-006 - 20 1.95 6.4869e-003 1.7678e-007 - 0 -99 1.0001e+000 1.0001e+000 - 1 -99 0.0000e+000 0.0000e+000 - 1 -99 0.0000e+000 0.0000e+000 - 1 -99 0.0000e+000 0.0000e+000 - 1 -99 0.0000e+000 0.0000e+000 - 1 0.05 0.0000e+000 0.0000e+000 - 2 0.15 0.0000e+000 0.0000e+000 - 3 0.25 0.0000e+000 0.0000e+000 - 4 0.35 0.0000e+000 0.0000e+000 - 5 0.45 0.0000e+000 0.0000e+000 - 6 0.55 0.0000e+000 0.0000e+000 - 7 0.65 0.0000e+000 0.0000e+000 - 8 0.75 0.0000e+000 0.0000e+000 - 9 0.85 0.0000e+000 0.0000e+000 - 10 0.95 0.0000e+000 0.0000e+000 - 11 1.05 0.0000e+000 0.0000e+000 - 12 1.15 0.0000e+000 0.0000e+000 - 13 1.25 0.0000e+000 0.0000e+000 - 14 1.35 0.0000e+000 0.0000e+000 - 15 1.45 0.0000e+000 0.0000e+000 - 16 1.55 0.0000e+000 0.0000e+000 - 17 1.65 0.0000e+000 0.0000e+000 - 18 1.75 0.0000e+000 0.0000e+000 - 19 1.85 0.0000e+000 0.0000e+000 - 20 1.95 0.0000e+000 0.0000e+000 - 0 -99 0.0000e+000 0.0000e+000 diff --git a/phreeqc3-examples/examples_pc/ex13ac.out b/phreeqc3-examples/examples_pc/ex13ac.out deleted file mode 100644 index b463ccfa..00000000 --- a/phreeqc3-examples/examples_pc/ex13ac.out +++ /dev/null @@ -1,847 +0,0 @@ - Input file: ..\examples\ex13ac - Output file: ex13ac.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - Implicit definition of first-order exchange model. - SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END ------ -TITLE ------ - - Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - Implicit definition of first-order exchange model. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 192 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.500e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.549e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 - H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -N(5) 1.000e-003 - NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 -Na 1.000e-003 - Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 - NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) -O(0) 5.110e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.04 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-41 - equilibrate 1 - X 1.e-3 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 - NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 -N(0) 1.351e-019 - N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-016 - NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - reset false - status false - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 1 6.8e-6 0.3 0.1 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution with KNO3 reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - SELECTED_OUTPUT - file ex13a.sel - reset false - solution - distance true - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 Examples 13A and 13C - -headings 1st_Order Na Cl - -chart_title "Dual Porosity, First Order and Finite Difference Approximations" - -axis_titles "Distance, in meters" "Millimoles per kilogram water" - -axis_scale x_axis 0 2 - -axis_scale y_axis 0 0.8 - -plot_concentration_vs x - -start - 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 - 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square - 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 - -end - END - PRINT - user_graph false - TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - 5 layer stagnant zone with finite differences. - SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END - SOLUTION 1-121 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-121 - equilibrate 1 - X 1.e-3 - END - PRINT - reset false - MIX 1 - 1 0.90712 - 22 0.09288 - MIX 22 - 1 0.57098 - 22 0.21656 - 42 0.21246 - MIX 42 - 22 0.35027 - 42 0.45270 - 62 0.19703 - MIX 62 - 42 0.38368 - 62 0.44579 - 82 0.17053 - MIX 82 - 62 0.46286 - 82 0.42143 - 102 0.11571 - MIX 102 - 82 0.81000 - 102 0.19000 - MIX 2 - 2 0.90712 - 23 0.09288 - MIX 23 - 2 0.57098 - 23 0.21656 - 43 0.21246 - MIX 43 - 23 0.35027 - 43 0.45270 - 63 0.19703 - MIX 63 - 43 0.38368 - 63 0.44579 - 83 0.17053 - MIX 83 - 63 0.46286 - 83 0.42143 - 103 0.11571 - MIX 103 - 83 0.81000 - 103 0.19000 - MIX 3 - 3 0.90712 - 24 0.09288 - MIX 24 - 3 0.57098 - 24 0.21656 - 44 0.21246 - MIX 44 - 24 0.35027 - 44 0.45270 - 64 0.19703 - MIX 64 - 44 0.38368 - 64 0.44579 - 84 0.17053 - MIX 84 - 64 0.46286 - 84 0.42143 - 104 0.11571 - MIX 104 - 84 0.81000 - 104 0.19000 - MIX 4 - 4 0.90712 - 25 0.09288 - MIX 25 - 4 0.57098 - 25 0.21656 - 45 0.21246 - MIX 45 - 25 0.35027 - 45 0.45270 - 65 0.19703 - MIX 65 - 45 0.38368 - 65 0.44579 - 85 0.17053 - MIX 85 - 65 0.46286 - 85 0.42143 - 105 0.11571 - MIX 105 - 85 0.81000 - 105 0.19000 - MIX 5 - 5 0.90712 - 26 0.09288 - MIX 26 - 5 0.57098 - 26 0.21656 - 46 0.21246 - MIX 46 - 26 0.35027 - 46 0.45270 - 66 0.19703 - MIX 66 - 46 0.38368 - 66 0.44579 - 86 0.17053 - MIX 86 - 66 0.46286 - 86 0.42143 - 106 0.11571 - MIX 106 - 86 0.81000 - 106 0.19000 - MIX 6 - 6 0.90712 - 27 0.09288 - MIX 27 - 6 0.57098 - 27 0.21656 - 47 0.21246 - MIX 47 - 27 0.35027 - 47 0.45270 - 67 0.19703 - MIX 67 - 47 0.38368 - 67 0.44579 - 87 0.17053 - MIX 87 - 67 0.46286 - 87 0.42143 - 107 0.11571 - MIX 107 - 87 0.81000 - 107 0.19000 - MIX 7 - 7 0.90712 - 28 0.09288 - MIX 28 - 7 0.57098 - 28 0.21656 - 48 0.21246 - MIX 48 - 28 0.35027 - 48 0.45270 - 68 0.19703 - MIX 68 - 48 0.38368 - 68 0.44579 - 88 0.17053 - MIX 88 - 68 0.46286 - 88 0.42143 - 108 0.11571 - MIX 108 - 88 0.81000 - 108 0.19000 - MIX 8 - 8 0.90712 - 29 0.09288 - MIX 29 - 8 0.57098 - 29 0.21656 - 49 0.21246 - MIX 49 - 29 0.35027 - 49 0.45270 - 69 0.19703 - MIX 69 - 49 0.38368 - 69 0.44579 - 89 0.17053 - MIX 89 - 69 0.46286 - 89 0.42143 - 109 0.11571 - MIX 109 - 89 0.81000 - 109 0.19000 - MIX 9 - 9 0.90712 - 30 0.09288 - MIX 30 - 9 0.57098 - 30 0.21656 - 50 0.21246 - MIX 50 - 30 0.35027 - 50 0.45270 - 70 0.19703 - MIX 70 - 50 0.38368 - 70 0.44579 - 90 0.17053 - MIX 90 - 70 0.46286 - 90 0.42143 - 110 0.11571 - MIX 110 - 90 0.81000 - 110 0.19000 - MIX 10 - 10 0.90712 - 31 0.09288 - MIX 31 - 10 0.57098 - 31 0.21656 - 51 0.21246 - MIX 51 - 31 0.35027 - 51 0.45270 - 71 0.19703 - MIX 71 - 51 0.38368 - 71 0.44579 - 91 0.17053 - MIX 91 - 71 0.46286 - 91 0.42143 - 111 0.11571 - MIX 111 - 91 0.81000 - 111 0.19000 - MIX 11 - 11 0.90712 - 32 0.09288 - MIX 32 - 11 0.57098 - 32 0.21656 - 52 0.21246 - MIX 52 - 32 0.35027 - 52 0.45270 - 72 0.19703 - MIX 72 - 52 0.38368 - 72 0.44579 - 92 0.17053 - MIX 92 - 72 0.46286 - 92 0.42143 - 112 0.11571 - MIX 112 - 92 0.81000 - 112 0.19000 - MIX 12 - 12 0.90712 - 33 0.09288 - MIX 33 - 12 0.57098 - 33 0.21656 - 53 0.21246 - MIX 53 - 33 0.35027 - 53 0.45270 - 73 0.19703 - MIX 73 - 53 0.38368 - 73 0.44579 - 93 0.17053 - MIX 93 - 73 0.46286 - 93 0.42143 - 113 0.11571 - MIX 113 - 93 0.81000 - 113 0.19000 - MIX 13 - 13 0.90712 - 34 0.09288 - MIX 34 - 13 0.57098 - 34 0.21656 - 54 0.21246 - MIX 54 - 34 0.35027 - 54 0.45270 - 74 0.19703 - MIX 74 - 54 0.38368 - 74 0.44579 - 94 0.17053 - MIX 94 - 74 0.46286 - 94 0.42143 - 114 0.11571 - MIX 114 - 94 0.81000 - 114 0.19000 - MIX 14 - 14 0.90712 - 35 0.09288 - MIX 35 - 14 0.57098 - 35 0.21656 - 55 0.21246 - MIX 55 - 35 0.35027 - 55 0.45270 - 75 0.19703 - MIX 75 - 55 0.38368 - 75 0.44579 - 95 0.17053 - MIX 95 - 75 0.46286 - 95 0.42143 - 115 0.11571 - MIX 115 - 95 0.81000 - 115 0.19000 - MIX 15 - 15 0.90712 - 36 0.09288 - MIX 36 - 15 0.57098 - 36 0.21656 - 56 0.21246 - MIX 56 - 36 0.35027 - 56 0.45270 - 76 0.19703 - MIX 76 - 56 0.38368 - 76 0.44579 - 96 0.17053 - MIX 96 - 76 0.46286 - 96 0.42143 - 116 0.11571 - MIX 116 - 96 0.81000 - 116 0.19000 - MIX 16 - 16 0.90712 - 37 0.09288 - MIX 37 - 16 0.57098 - 37 0.21656 - 57 0.21246 - MIX 57 - 37 0.35027 - 57 0.45270 - 77 0.19703 - MIX 77 - 57 0.38368 - 77 0.44579 - 97 0.17053 - MIX 97 - 77 0.46286 - 97 0.42143 - 117 0.11571 - MIX 117 - 97 0.81000 - 117 0.19000 - MIX 17 - 17 0.90712 - 38 0.09288 - MIX 38 - 17 0.57098 - 38 0.21656 - 58 0.21246 - MIX 58 - 38 0.35027 - 58 0.45270 - 78 0.19703 - MIX 78 - 58 0.38368 - 78 0.44579 - 98 0.17053 - MIX 98 - 78 0.46286 - 98 0.42143 - 118 0.11571 - MIX 118 - 98 0.81000 - 118 0.19000 - MIX 18 - 18 0.90712 - 39 0.09288 - MIX 39 - 18 0.57098 - 39 0.21656 - 59 0.21246 - MIX 59 - 39 0.35027 - 59 0.45270 - 79 0.19703 - MIX 79 - 59 0.38368 - 79 0.44579 - 99 0.17053 - MIX 99 - 79 0.46286 - 99 0.42143 - 119 0.11571 - MIX 119 - 99 0.81000 - 119 0.19000 - MIX 19 - 19 0.90712 - 40 0.09288 - MIX 40 - 19 0.57098 - 40 0.21656 - 60 0.21246 - MIX 60 - 40 0.35027 - 60 0.45270 - 80 0.19703 - MIX 80 - 60 0.38368 - 80 0.44579 - 100 0.17053 - MIX 100 - 80 0.46286 - 100 0.42143 - 120 0.11571 - MIX 120 - 100 0.81000 - 120 0.19000 - MIX 20 - 20 0.90712 - 41 0.09288 - MIX 41 - 20 0.57098 - 41 0.21656 - 61 0.21246 - MIX 61 - 41 0.35027 - 61 0.45270 - 81 0.19703 - MIX 81 - 61 0.38368 - 81 0.44579 - 101 0.17053 - MIX 101 - 81 0.46286 - 101 0.42143 - 121 0.11571 - MIX 121 - 101 0.81000 - 121 0.19000 - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 5 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - PRINT - user_graph true - SELECTED_OUTPUT - file ex13c.sel - reset false - distance true - solution - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 - -headings Finite_Diff Na Cl - -start - 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 - 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus - 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus - -end - END -------------------------------- -End of Run after 1.566 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex13b.out b/phreeqc3-examples/examples_pc/ex13b.out deleted file mode 100644 index e8d1c53c..00000000 --- a/phreeqc3-examples/examples_pc/ex13b.out +++ /dev/null @@ -1,456 +0,0 @@ - Input file: ..\examples\ex13b - Output file: ex13b.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - Explicit definition of first-order exchange factors. - SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END ------ -TITLE ------ - - Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - Explicit definition of first-order exchange factors. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 192 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.500e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.549e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 - H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -N(5) 1.000e-003 - NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 -Na 1.000e-003 - Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 - NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) -O(0) 5.110e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.04 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-41 # Column with KNO3 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-41 - equilibrate 1 - X 1.e-3 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 - NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 -N(0) 1.351e-019 - N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-016 - NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - reset false - status false - MIX 1 - 1 .93038 - 22 .06962 - MIX 2 - 2 .93038 - 23 .06962 - MIX 3 - 3 .93038 - 24 .06962 - MIX 4 - 4 .93038 - 25 .06962 - MIX 5 - 5 .93038 - 26 .06962 - MIX 6 - 6 .93038 - 27 .06962 - MIX 7 - 7 .93038 - 28 .06962 - MIX 8 - 8 .93038 - 29 .06962 - MIX 9 - 9 .93038 - 30 .06962 - MIX 10 - 10 .93038 - 31 .06962 - MIX 11 - 11 .93038 - 32 .06962 - MIX 12 - 12 .93038 - 33 .06962 - MIX 13 - 13 .93038 - 34 .06962 - MIX 14 - 14 .93038 - 35 .06962 - MIX 15 - 15 .93038 - 36 .06962 - MIX 16 - 16 .93038 - 37 .06962 - MIX 17 - 17 .93038 - 38 .06962 - MIX 18 - 18 .93038 - 39 .06962 - MIX 19 - 19 .93038 - 40 .06962 - MIX 20 - 20 .93038 - 41 .06962 - MIX 22 - 1 .20886 - 22 .79114 - MIX 23 - 2 .20886 - 23 .79114 - MIX 24 - 3 .20886 - 24 .79114 - MIX 25 - 4 .20886 - 25 .79114 - MIX 26 - 5 .20886 - 26 .79114 - MIX 27 - 6 .20886 - 27 .79114 - MIX 28 - 7 .20886 - 28 .79114 - MIX 29 - 8 .20886 - 29 .79114 - MIX 30 - 9 .20886 - 30 .79114 - MIX 31 - 10 .20886 - 31 .79114 - MIX 32 - 11 .20886 - 32 .79114 - MIX 33 - 12 .20886 - 33 .79114 - MIX 34 - 13 .20886 - 34 .79114 - MIX 35 - 14 .20886 - 35 .79114 - MIX 36 - 15 .20886 - 36 .79114 - MIX 37 - 16 .20886 - 37 .79114 - MIX 38 - 17 .20886 - 38 .79114 - MIX 39 - 18 .20886 - 39 .79114 - MIX 40 - 19 .20886 - 40 .79114 - MIX 41 - 20 .20886 - 41 .79114 - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 1 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - SELECTED_OUTPUT - file ex13b.sel - reset false - distance true - solution - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 Example 13B - -headings Distance Na Cl - -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors" - -axis_titles "Distance, in meters" "Millimoles per kilogram water" - -axis_scale x_axis 0 2 - -axis_scale y_axis 0 0.8 - -plot_concentration_vs x - -start - 10 GRAPH_X DIST - 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 - -end - END -------------------------------- -End of Run after 0.963 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex13b.sel b/phreeqc3-examples/examples_pc/ex13b.sel deleted file mode 100644 index cb2d8382..00000000 --- a/phreeqc3-examples/examples_pc/ex13b.sel +++ /dev/null @@ -1,41 +0,0 @@ - soln dist_x Cl_mmol Na_mmol - 1 0.05 9.6495e-001 8.8504e-001 - 2 0.15 9.1812e-001 6.9360e-001 - 3 0.25 8.4451e-001 4.3288e-001 - 4 0.35 7.1652e-001 1.9734e-001 - 5 0.45 4.9952e-001 6.0705e-002 - 6 0.55 2.4048e-001 1.1785e-002 - 7 0.65 7.2813e-002 1.4039e-003 - 8 0.75 1.3132e-002 9.9324e-005 - 9 0.85 1.2882e-003 3.8318e-006 - 10 0.95 5.2941e-005 6.2140e-008 - 11 1.05 0.0000e+000 0.0000e+000 - 12 1.15 0.0000e+000 0.0000e+000 - 13 1.25 0.0000e+000 0.0000e+000 - 14 1.35 0.0000e+000 0.0000e+000 - 15 1.45 0.0000e+000 0.0000e+000 - 16 1.55 0.0000e+000 0.0000e+000 - 17 1.65 0.0000e+000 0.0000e+000 - 18 1.75 0.0000e+000 0.0000e+000 - 19 1.85 0.0000e+000 0.0000e+000 - 20 1.95 0.0000e+000 0.0000e+000 - 1 0.05 7.5889e-003 2.0249e-002 - 2 0.15 1.7993e-002 5.0943e-002 - 3 0.25 3.3135e-002 1.0209e-001 - 4 0.35 5.3590e-002 1.7480e-001 - 5 0.45 8.0158e-002 2.5484e-001 - 6 0.55 1.1395e-001 3.1308e-001 - 7 0.65 1.5766e-001 3.2277e-001 - 8 0.75 2.1666e-001 2.7969e-001 - 9 0.85 2.9573e-001 2.0468e-001 - 10 0.95 3.8768e-001 1.2727e-001 - 11 1.05 4.6467e-001 6.7581e-002 - 12 1.15 4.9243e-001 3.0745e-002 - 13 1.25 4.5811e-001 1.1988e-002 - 14 1.35 3.7620e-001 3.9981e-003 - 15 1.45 2.7323e-001 1.1366e-003 - 16 1.55 1.7416e-001 2.7440e-004 - 17 1.65 9.6075e-002 5.6039e-005 - 18 1.75 4.5211e-002 9.6477e-006 - 19 1.85 1.7934e-002 1.3954e-006 - 20 1.95 6.4870e-003 1.7678e-007 diff --git a/phreeqc3-examples/examples_pc/ex13c.out b/phreeqc3-examples/examples_pc/ex13c.out deleted file mode 100644 index 5b29794e..00000000 --- a/phreeqc3-examples/examples_pc/ex13c.out +++ /dev/null @@ -1,776 +0,0 @@ - Input file: ..\examples\ex13c - Output file: ex13c.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - 5 layer stagnant zone with finite differences. - SOLUTION 0 # 1 mmol/l NaCl - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - Na 1.0 # Na has Retardation = 2 - Cl 1.0 # Cl has Retardation = 1, stagnant exchange - N(5) 1.0 # NO3 is conservative - END ------ -TITLE ------ - - Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. - 5 layer stagnant zone with finite differences. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 192 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.500e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.549e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.000e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 - H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -N(5) 1.000e-003 - NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 -Na 1.000e-003 - Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 - NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) -O(0) 5.110e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.61 -6.04 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1-121 - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX - K+ + X- = KX - log_k 0.0 - gamma 3.5 0.015 - EXCHANGE 1-121 - equilibrate 1 - X 1.e-3 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N(5) 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.622 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using exchange 1. Exchange assemblage after simulation 2. - ------------------------------Exchange composition------------------------------ - -X 1.000e-003 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - KX 1.000e-003 1.000e-003 1.000e+000 -0.016 - NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - K 1.000e-003 1.000e-003 - N 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 141 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.450e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.450e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110124e+002 - Total O = 5.550973e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -K 1.000e-003 - K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 - NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 -N(0) 1.351e-019 - N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-016 - NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 -N(5) 1.000e-003 - NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 - O2(g) -0.70 -3.59 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - reset false - status false - MIX 1 - 1 0.90712 - 22 0.09288 - MIX 22 - 1 0.57098 - 22 0.21656 - 42 0.21246 - MIX 42 - 22 0.35027 - 42 0.45270 - 62 0.19703 - MIX 62 - 42 0.38368 - 62 0.44579 - 82 0.17053 - MIX 82 - 62 0.46286 - 82 0.42143 - 102 0.11571 - MIX 102 - 82 0.81000 - 102 0.19000 - MIX 2 - 2 0.90712 - 23 0.09288 - MIX 23 - 2 0.57098 - 23 0.21656 - 43 0.21246 - MIX 43 - 23 0.35027 - 43 0.45270 - 63 0.19703 - MIX 63 - 43 0.38368 - 63 0.44579 - 83 0.17053 - MIX 83 - 63 0.46286 - 83 0.42143 - 103 0.11571 - MIX 103 - 83 0.81000 - 103 0.19000 - MIX 3 - 3 0.90712 - 24 0.09288 - MIX 24 - 3 0.57098 - 24 0.21656 - 44 0.21246 - MIX 44 - 24 0.35027 - 44 0.45270 - 64 0.19703 - MIX 64 - 44 0.38368 - 64 0.44579 - 84 0.17053 - MIX 84 - 64 0.46286 - 84 0.42143 - 104 0.11571 - MIX 104 - 84 0.81000 - 104 0.19000 - MIX 4 - 4 0.90712 - 25 0.09288 - MIX 25 - 4 0.57098 - 25 0.21656 - 45 0.21246 - MIX 45 - 25 0.35027 - 45 0.45270 - 65 0.19703 - MIX 65 - 45 0.38368 - 65 0.44579 - 85 0.17053 - MIX 85 - 65 0.46286 - 85 0.42143 - 105 0.11571 - MIX 105 - 85 0.81000 - 105 0.19000 - MIX 5 - 5 0.90712 - 26 0.09288 - MIX 26 - 5 0.57098 - 26 0.21656 - 46 0.21246 - MIX 46 - 26 0.35027 - 46 0.45270 - 66 0.19703 - MIX 66 - 46 0.38368 - 66 0.44579 - 86 0.17053 - MIX 86 - 66 0.46286 - 86 0.42143 - 106 0.11571 - MIX 106 - 86 0.81000 - 106 0.19000 - MIX 6 - 6 0.90712 - 27 0.09288 - MIX 27 - 6 0.57098 - 27 0.21656 - 47 0.21246 - MIX 47 - 27 0.35027 - 47 0.45270 - 67 0.19703 - MIX 67 - 47 0.38368 - 67 0.44579 - 87 0.17053 - MIX 87 - 67 0.46286 - 87 0.42143 - 107 0.11571 - MIX 107 - 87 0.81000 - 107 0.19000 - MIX 7 - 7 0.90712 - 28 0.09288 - MIX 28 - 7 0.57098 - 28 0.21656 - 48 0.21246 - MIX 48 - 28 0.35027 - 48 0.45270 - 68 0.19703 - MIX 68 - 48 0.38368 - 68 0.44579 - 88 0.17053 - MIX 88 - 68 0.46286 - 88 0.42143 - 108 0.11571 - MIX 108 - 88 0.81000 - 108 0.19000 - MIX 8 - 8 0.90712 - 29 0.09288 - MIX 29 - 8 0.57098 - 29 0.21656 - 49 0.21246 - MIX 49 - 29 0.35027 - 49 0.45270 - 69 0.19703 - MIX 69 - 49 0.38368 - 69 0.44579 - 89 0.17053 - MIX 89 - 69 0.46286 - 89 0.42143 - 109 0.11571 - MIX 109 - 89 0.81000 - 109 0.19000 - MIX 9 - 9 0.90712 - 30 0.09288 - MIX 30 - 9 0.57098 - 30 0.21656 - 50 0.21246 - MIX 50 - 30 0.35027 - 50 0.45270 - 70 0.19703 - MIX 70 - 50 0.38368 - 70 0.44579 - 90 0.17053 - MIX 90 - 70 0.46286 - 90 0.42143 - 110 0.11571 - MIX 110 - 90 0.81000 - 110 0.19000 - MIX 10 - 10 0.90712 - 31 0.09288 - MIX 31 - 10 0.57098 - 31 0.21656 - 51 0.21246 - MIX 51 - 31 0.35027 - 51 0.45270 - 71 0.19703 - MIX 71 - 51 0.38368 - 71 0.44579 - 91 0.17053 - MIX 91 - 71 0.46286 - 91 0.42143 - 111 0.11571 - MIX 111 - 91 0.81000 - 111 0.19000 - MIX 11 - 11 0.90712 - 32 0.09288 - MIX 32 - 11 0.57098 - 32 0.21656 - 52 0.21246 - MIX 52 - 32 0.35027 - 52 0.45270 - 72 0.19703 - MIX 72 - 52 0.38368 - 72 0.44579 - 92 0.17053 - MIX 92 - 72 0.46286 - 92 0.42143 - 112 0.11571 - MIX 112 - 92 0.81000 - 112 0.19000 - MIX 12 - 12 0.90712 - 33 0.09288 - MIX 33 - 12 0.57098 - 33 0.21656 - 53 0.21246 - MIX 53 - 33 0.35027 - 53 0.45270 - 73 0.19703 - MIX 73 - 53 0.38368 - 73 0.44579 - 93 0.17053 - MIX 93 - 73 0.46286 - 93 0.42143 - 113 0.11571 - MIX 113 - 93 0.81000 - 113 0.19000 - MIX 13 - 13 0.90712 - 34 0.09288 - MIX 34 - 13 0.57098 - 34 0.21656 - 54 0.21246 - MIX 54 - 34 0.35027 - 54 0.45270 - 74 0.19703 - MIX 74 - 54 0.38368 - 74 0.44579 - 94 0.17053 - MIX 94 - 74 0.46286 - 94 0.42143 - 114 0.11571 - MIX 114 - 94 0.81000 - 114 0.19000 - MIX 14 - 14 0.90712 - 35 0.09288 - MIX 35 - 14 0.57098 - 35 0.21656 - 55 0.21246 - MIX 55 - 35 0.35027 - 55 0.45270 - 75 0.19703 - MIX 75 - 55 0.38368 - 75 0.44579 - 95 0.17053 - MIX 95 - 75 0.46286 - 95 0.42143 - 115 0.11571 - MIX 115 - 95 0.81000 - 115 0.19000 - MIX 15 - 15 0.90712 - 36 0.09288 - MIX 36 - 15 0.57098 - 36 0.21656 - 56 0.21246 - MIX 56 - 36 0.35027 - 56 0.45270 - 76 0.19703 - MIX 76 - 56 0.38368 - 76 0.44579 - 96 0.17053 - MIX 96 - 76 0.46286 - 96 0.42143 - 116 0.11571 - MIX 116 - 96 0.81000 - 116 0.19000 - MIX 16 - 16 0.90712 - 37 0.09288 - MIX 37 - 16 0.57098 - 37 0.21656 - 57 0.21246 - MIX 57 - 37 0.35027 - 57 0.45270 - 77 0.19703 - MIX 77 - 57 0.38368 - 77 0.44579 - 97 0.17053 - MIX 97 - 77 0.46286 - 97 0.42143 - 117 0.11571 - MIX 117 - 97 0.81000 - 117 0.19000 - MIX 17 - 17 0.90712 - 38 0.09288 - MIX 38 - 17 0.57098 - 38 0.21656 - 58 0.21246 - MIX 58 - 38 0.35027 - 58 0.45270 - 78 0.19703 - MIX 78 - 58 0.38368 - 78 0.44579 - 98 0.17053 - MIX 98 - 78 0.46286 - 98 0.42143 - 118 0.11571 - MIX 118 - 98 0.81000 - 118 0.19000 - MIX 18 - 18 0.90712 - 39 0.09288 - MIX 39 - 18 0.57098 - 39 0.21656 - 59 0.21246 - MIX 59 - 39 0.35027 - 59 0.45270 - 79 0.19703 - MIX 79 - 59 0.38368 - 79 0.44579 - 99 0.17053 - MIX 99 - 79 0.46286 - 99 0.42143 - 119 0.11571 - MIX 119 - 99 0.81000 - 119 0.19000 - MIX 19 - 19 0.90712 - 40 0.09288 - MIX 40 - 19 0.57098 - 40 0.21656 - 60 0.21246 - MIX 60 - 40 0.35027 - 60 0.45270 - 80 0.19703 - MIX 80 - 60 0.38368 - 80 0.44579 - 100 0.17053 - MIX 100 - 80 0.46286 - 100 0.42143 - 120 0.11571 - MIX 120 - 100 0.81000 - 120 0.19000 - MIX 20 - 20 0.90712 - 41 0.09288 - MIX 41 - 20 0.57098 - 41 0.21656 - 61 0.21246 - MIX 61 - 41 0.35027 - 61 0.45270 - 81 0.19703 - MIX 81 - 61 0.38368 - 81 0.44579 - 101 0.17053 - MIX 101 - 81 0.46286 - 101 0.42143 - 121 0.11571 - MIX 121 - 101 0.81000 - 121 0.19000 - TRANSPORT - cells 20 - shifts 5 - flow_direction forward - time_step 3600 - boundary_conditions flux flux - diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 - stagnant 5 - END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - SOLUTION 0 # Original solution reenters - units mmol/l - pH 7.0 - pe 13.0 O2(g) -0.7 - K 1.0 - N(5) 1.0 - END - SELECTED_OUTPUT - file ex13c.sel - reset false - distance true - solution - USER_PUNCH - headings Cl_mmol Na_mmol - 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 - TRANSPORT - shifts 10 - punch_cells 1-20 - punch_frequency 10 - USER_GRAPH 1 Example 13C - -headings Distance Na Cl - -chart_title "Dual Porosity, Finite-Difference Approximation" - -axis_titles "Distance, in meters" "Millimoles per kilogram water" - -axis_scale x_axis 0 2 - -axis_scale y_axis 0 0.8 - -plot_concentration_vs x - -start - 10 GRAPH_X DIST - 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 - -end - END -------------------------------- -End of Run after 1.281 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex13c.sel b/phreeqc3-examples/examples_pc/ex13c.sel deleted file mode 100644 index 71fadcdd..00000000 --- a/phreeqc3-examples/examples_pc/ex13c.sel +++ /dev/null @@ -1,41 +0,0 @@ - soln dist_x Cl_mmol Na_mmol - 1 0.05 9.7683e-001 8.8829e-001 - 2 0.15 9.4255e-001 6.9066e-001 - 3 0.25 8.7253e-001 4.2503e-001 - 4 0.35 7.2600e-001 1.9091e-001 - 5 0.45 4.8246e-001 5.8021e-002 - 6 0.55 2.2239e-001 1.1177e-002 - 7 0.65 6.5489e-002 1.3256e-003 - 8 0.75 1.1639e-002 9.3569e-005 - 9 0.85 1.1350e-003 3.6065e-006 - 10 0.95 4.6646e-005 5.8485e-008 - 11 1.05 0.0000e+000 0.0000e+000 - 12 1.15 0.0000e+000 0.0000e+000 - 13 1.25 0.0000e+000 0.0000e+000 - 14 1.35 0.0000e+000 0.0000e+000 - 15 1.45 0.0000e+000 0.0000e+000 - 16 1.55 0.0000e+000 0.0000e+000 - 17 1.65 0.0000e+000 0.0000e+000 - 18 1.75 0.0000e+000 0.0000e+000 - 19 1.85 0.0000e+000 0.0000e+000 - 20 1.95 0.0000e+000 0.0000e+000 - 1 0.05 4.7101e-003 1.6916e-002 - 2 0.15 1.0234e-002 4.9729e-002 - 3 0.25 1.8109e-002 1.0883e-001 - 4 0.35 2.9565e-002 1.9194e-001 - 5 0.45 4.7408e-002 2.7841e-001 - 6 0.55 7.7191e-002 3.3492e-001 - 7 0.65 1.2832e-001 3.3632e-001 - 8 0.75 2.1109e-001 2.8375e-001 - 9 0.85 3.2572e-001 2.0251e-001 - 10 0.95 4.4908e-001 1.2304e-001 - 11 1.05 5.3819e-001 6.3977e-002 - 12 1.15 5.5716e-001 2.8554e-002 - 13 1.25 5.0158e-001 1.0943e-002 - 14 1.35 3.9581e-001 3.5935e-003 - 15 1.45 2.7424e-001 1.0078e-003 - 16 1.55 1.6586e-001 2.4047e-004 - 17 1.65 8.6688e-002 4.8621e-005 - 18 1.75 3.8743e-002 8.3007e-006 - 19 1.85 1.4669e-002 1.1922e-006 - 20 1.95 5.0940e-003 1.5016e-007 diff --git a/phreeqc3-examples/examples_pc/ex14.out b/phreeqc3-examples/examples_pc/ex14.out deleted file mode 100644 index 55dca2bb..00000000 --- a/phreeqc3-examples/examples_pc/ex14.out +++ /dev/null @@ -1,1060 +0,0 @@ - Input file: ..\examples\ex14 - Output file: ex14.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions - SURFACE_MASTER_SPECIES - Surf SurfOH - SURFACE_SPECIES - SurfOH = SurfOH - log_k 0.0 - SurfOH + H+ = SurfOH2+ - log_k 7.29 - SurfOH = SurfO- + H+ - log_k -8.93 - SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O - log_k 29.31 - SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O - log_k 23.51 - SurfOH + AsO4-3 = SurfOHAsO4-3 - log_k 10.58 - SOLUTION_MASTER_SPECIES - As H3AsO4 -1.0 74.9216 74.9216 - SOLUTION_SPECIES - H3AsO4 = H3AsO4 - log_k 0.0 - H3AsO4 = AsO4-3 + 3H+ - log_k -20.7 - H+ + AsO4-3 = HAsO4-2 - log_k 11.50 - 2H+ + AsO4-3 = H2AsO4- - log_k 18.46 - SOLUTION 1 Brine - pH 5.713 - pe 4.0 O2(g) -0.7 - temp 25. - units mol/kgw - Ca .4655 - Mg .1609 - Na 5.402 - Cl 6.642 charge - C .00396 - S .004725 - As .025 umol/kgw - END ------ -TITLE ------ - - Example 14.--Transport with equilibrium_phases, exchange, and surface reactions - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Brine - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 2.500e-008 2.500e-008 - C 3.960e-003 3.960e-003 - Ca 4.655e-001 4.655e-001 - Cl 6.642e+000 6.642e+000 Charge balance - Mg 1.609e-001 1.609e-001 - Na 5.402e+000 5.402e+000 - S 4.725e-003 4.725e-003 - -----------------------------Description of solution---------------------------- - - pH = 5.713 - pe = 14.962 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 485621 - Density (g/cm3) = 1.21497 - Volume (L) = 1.13864 - Activity of water = 0.785 - Ionic strength = 7.268e+000 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.842e-003 - Total CO2 (mol/kg) = 3.960e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.921e-013 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110163e+002 - Total O = 5.553698e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.756e-006 1.936e-006 -5.560 -5.713 -0.153 0.00 - OH- 8.878e-009 4.101e-009 -8.052 -8.387 -0.335 6.33 - H2O 5.551e+001 7.846e-001 1.744 -0.105 0.000 18.07 -As 2.500e-008 - H2AsO4- 2.498e-008 1.373e-007 -7.602 -6.862 0.740 (0) - H3AsO4 8.667e-012 4.621e-011 -11.062 -10.335 0.727 (0) - HAsO4-2 8.521e-012 7.775e-009 -11.070 -8.109 2.960 (0) - AsO4-3 2.775e-021 1.270e-014 -20.557 -13.896 6.661 (0) -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -144.725 -143.999 0.727 32.22 -C(4) 3.960e-003 - CaHCO3+ 1.691e-003 1.024e-003 -2.772 -2.990 -0.218 10.08 - MgHCO3+ 1.385e-003 6.898e-004 -2.859 -3.161 -0.303 6.01 - NaHCO3 5.704e-004 3.041e-003 -3.244 -2.517 0.727 19.41 - HCO3- 1.953e-004 1.129e-004 -3.709 -3.947 -0.238 54.45 - CO2 1.175e-004 6.266e-004 -3.930 -3.203 0.727 30.26 - CaCO3 6.125e-007 3.265e-006 -6.213 -5.486 0.727 -14.60 - MgCO3 2.556e-007 1.363e-006 -6.592 -5.866 0.727 -17.09 - NaCO3- 2.264e-007 1.310e-007 -6.645 -6.883 -0.238 20.09 - CO3-2 2.444e-008 2.735e-009 -7.612 -8.563 -0.951 17.09 -Ca 4.655e-001 - Ca+2 4.631e-001 7.107e-001 -0.334 -0.148 0.186 -13.79 - CaHCO3+ 1.691e-003 1.024e-003 -2.772 -2.990 -0.218 10.08 - CaSO4 7.014e-004 3.739e-003 -3.154 -2.427 0.727 7.50 - CaCO3 6.125e-007 3.265e-006 -6.213 -5.486 0.727 -14.60 - CaOH+ 8.695e-009 4.779e-008 -8.061 -7.321 0.740 (0) - CaHSO4+ 8.659e-009 4.759e-008 -8.063 -7.322 0.740 (0) -Cl 6.642e+000 - Cl- 6.642e+000 4.165e+000 0.822 0.620 -0.203 20.27 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -45.226 -44.499 0.727 28.61 -Mg 1.609e-001 - Mg+2 1.588e-001 5.221e-001 -0.799 -0.282 0.517 -17.22 - MgHCO3+ 1.385e-003 6.898e-004 -2.859 -3.161 -0.303 6.01 - MgSO4 6.792e-004 3.621e-003 -3.168 -2.441 0.727 5.84 - MgOH+ 1.227e-006 7.680e-007 -5.911 -6.115 -0.204 (0) - MgCO3 2.556e-007 1.363e-006 -6.592 -5.866 0.727 -17.09 -Na 5.402e+000 - Na+ 5.399e+000 1.072e+001 0.732 1.030 0.298 1.77 - NaSO4- 2.749e-003 1.590e-003 -2.561 -2.799 -0.238 42.57 - NaHCO3 5.704e-004 3.041e-003 -3.244 -2.517 0.727 19.41 - NaCO3- 2.264e-007 1.310e-007 -6.645 -6.883 -0.238 20.09 - NaOH 8.247e-019 4.397e-018 -18.084 -17.357 0.727 (0) -O(0) 9.589e-005 - O2 4.794e-005 2.556e-004 -4.319 -3.592 0.727 30.40 -S(-2) 0.000e+000 - H2S 0.000e+000 0.000e+000 -141.065 -140.338 0.727 37.16 - HS- 0.000e+000 0.000e+000 -141.232 -141.567 -0.335 23.12 - S-2 0.000e+000 0.000e+000 -147.759 -148.772 -1.013 (0) -S(6) 4.725e-003 - NaSO4- 2.749e-003 1.590e-003 -2.561 -2.799 -0.238 42.57 - CaSO4 7.014e-004 3.739e-003 -3.154 -2.427 0.727 7.50 - MgSO4 6.792e-004 3.621e-003 -3.168 -2.441 0.727 5.84 - SO4-2 5.958e-004 2.959e-005 -3.225 -4.529 -1.304 24.07 - CaHSO4+ 8.659e-009 4.759e-008 -8.063 -7.322 0.740 (0) - HSO4- 1.013e-009 5.570e-009 -8.994 -8.254 0.740 42.16 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.40 -4.68 -4.28 CaSO4 - Aragonite -0.38 -8.71 -8.34 CaCO3 - Calcite -0.23 -8.71 -8.48 CaCO3 - CH4(g) -141.16 -144.00 -2.84 CH4 - CO2(g) -1.74 -3.20 -1.46 CO2 - Dolomite -0.47 -17.56 -17.09 CaMg(CO3)2 - Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O - H2(g) -41.40 -44.50 -3.10 H2 - H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.29 -147.28 -7.99 H2S - Halite 0.08 1.65 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - Sulfur -103.87 -98.99 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - USE solution 1 - EQUILIBRIUM_PHASES 1 - Dolomite 0.0 1.6 - Calcite 0.0 0.1 - SAVE solution 1 - SELECTED_OUTPUT - file ex14.sel - reset false - step - USER_PUNCH - heading m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Brine -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 1.000e-001 1.020e-001 1.984e-003 -Dolomite -0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.016e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 2.500e-008 2.500e-008 - C 4.008e-003 4.008e-003 - Ca 4.645e-001 4.645e-001 - Cl 6.642e+000 6.642e+000 - Mg 1.619e-001 1.619e-001 - Na 5.402e+000 5.402e+000 - S 4.725e-003 4.725e-003 - -----------------------------Description of solution---------------------------- - - pH = 5.936 Charge balance - pe = 14.739 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 485604 - Density (g/cm3) = 1.21496 - Volume (L) = 1.13864 - Activity of water = 0.785 - Ionic strength = 7.268e+000 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.939e-003 - Total CO2 (mol/kg) = 4.008e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.917e-013 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 5 - Total H = 1.110163e+002 - Total O = 5.553712e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.651e-006 1.160e-006 -5.782 -5.936 -0.153 0.00 - OH- 1.482e-008 6.848e-009 -7.829 -8.164 -0.335 6.33 - H2O 5.551e+001 7.846e-001 1.744 -0.105 0.000 18.07 -As 2.500e-008 - H2AsO4- 2.498e-008 1.373e-007 -7.602 -6.862 0.740 (0) - HAsO4-2 1.423e-011 1.298e-008 -10.847 -7.887 2.960 (0) - H3AsO4 5.190e-012 2.767e-011 -11.285 -10.558 0.727 (0) - AsO4-3 7.735e-021 3.540e-014 -20.112 -13.451 6.660 (0) -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -144.938 -144.211 0.727 32.22 -C(4) 4.008e-003 - CaHCO3+ 1.726e-003 1.045e-003 -2.763 -2.981 -0.218 10.08 - MgHCO3+ 1.425e-003 7.100e-004 -2.846 -3.149 -0.303 6.01 - NaHCO3 5.835e-004 3.111e-003 -3.234 -2.507 0.727 19.41 - HCO3- 1.997e-004 1.155e-004 -3.700 -3.937 -0.238 54.45 - CO2 7.201e-005 3.839e-004 -4.143 -3.416 0.727 30.26 - CaCO3 1.044e-006 5.565e-006 -5.981 -5.255 0.727 -14.60 - MgCO3 4.392e-007 2.341e-006 -6.357 -5.631 0.727 -17.09 - NaCO3- 3.868e-007 2.237e-007 -6.413 -6.650 -0.238 20.09 - CO3-2 4.175e-008 4.671e-009 -7.379 -8.331 -0.951 17.09 -Ca 4.645e-001 - Ca+2 4.621e-001 7.091e-001 -0.335 -0.149 0.186 -13.79 - CaHCO3+ 1.726e-003 1.045e-003 -2.763 -2.981 -0.218 10.08 - CaSO4 6.995e-004 3.729e-003 -3.155 -2.428 0.727 7.50 - CaCO3 1.044e-006 5.565e-006 -5.981 -5.255 0.727 -14.60 - CaOH+ 1.449e-008 7.962e-008 -7.839 -7.099 0.740 (0) - CaHSO4+ 5.172e-009 2.842e-008 -8.286 -7.546 0.740 (0) -Cl 6.642e+000 - Cl- 6.642e+000 4.165e+000 0.822 0.620 -0.203 20.27 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -45.226 -44.499 0.727 28.61 -Mg 1.619e-001 - Mg+2 1.598e-001 5.253e-001 -0.796 -0.280 0.517 -17.22 - MgHCO3+ 1.425e-003 7.100e-004 -2.846 -3.149 -0.303 6.01 - MgSO4 6.830e-004 3.641e-003 -3.166 -2.439 0.727 5.84 - MgOH+ 2.062e-006 1.290e-006 -5.686 -5.889 -0.204 (0) - MgCO3 4.392e-007 2.341e-006 -6.357 -5.631 0.727 -17.09 -Na 5.402e+000 - Na+ 5.399e+000 1.072e+001 0.732 1.030 0.298 1.77 - NaSO4- 2.747e-003 1.589e-003 -2.561 -2.799 -0.238 42.57 - NaHCO3 5.835e-004 3.111e-003 -3.234 -2.507 0.727 19.41 - NaCO3- 3.868e-007 2.237e-007 -6.413 -6.650 -0.238 20.09 - NaOH 1.377e-018 7.341e-018 -17.861 -17.134 0.727 (0) -O(0) 9.589e-005 - O2 4.794e-005 2.556e-004 -4.319 -3.592 0.727 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -141.455 -141.790 -0.335 23.12 - H2S 0.000e+000 0.000e+000 -141.511 -140.784 0.727 37.16 - S-2 0.000e+000 0.000e+000 -147.759 -148.772 -1.013 (0) -S(6) 4.725e-003 - NaSO4- 2.747e-003 1.589e-003 -2.561 -2.799 -0.238 42.57 - CaSO4 6.995e-004 3.729e-003 -3.155 -2.428 0.727 7.50 - MgSO4 6.830e-004 3.641e-003 -3.166 -2.439 0.727 5.84 - SO4-2 5.955e-004 2.957e-005 -3.225 -4.529 -1.304 24.07 - CaHSO4+ 5.172e-009 2.842e-008 -8.286 -7.546 0.740 (0) - HSO4- 6.066e-010 3.334e-009 -9.217 -8.477 0.740 42.16 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.40 -4.68 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -141.37 -144.21 -2.84 CH4 - CO2(g) -1.96 -3.42 -1.46 CO2 - Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O - H2(g) -41.40 -44.50 -3.10 H2 - H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.73 -147.73 -7.99 H2S - Halite 0.08 1.65 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -104.32 -99.43 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - selected_output false - EXCHANGE 1 - equilibrate with solution 1 - X 1.0 - SURFACE 1 - equilibrate solution 1 - SurfOH 0.07 600. 30. - END -------------------------------------------------------- -Beginning of initial exchange-composition calculations. -------------------------------------------------------- - -Exchange 1. - -X 1.000e+000 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - NaX 9.011e-001 9.011e-001 9.011e-001 0.298 - CaX2 4.061e-002 8.122e-002 8.122e-002 0.186 - MgX2 8.861e-003 1.772e-002 1.772e-002 0.517 - ------------------------------------------------------- -Beginning of initial surface-composition calculations. ------------------------------------------------------- - -Surface 1. - -Surf - 4.995e-002 Surface charge, eq - 2.678e-001 sigma, C/m**2 - 3.950e-002 psi, V - -1.537e+000 -F*psi/RT - 2.149e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 1.800e+004 m**2 for 3.000e+001 g - - -Surf - 7.000e-002 moles - Mole Log - Species Moles Fraction Molality Molality - - SurfOH2+ 5.572e-002 0.796 5.572e-002 -1.254 - SurfOH 1.146e-002 0.164 1.146e-002 -1.941 - SurfOHAsO4-3 1.554e-003 0.022 1.554e-003 -2.809 - SurfHAsO4- 1.047e-003 0.015 1.047e-003 -2.980 - SurfH2AsO4 1.647e-004 0.002 1.647e-004 -3.783 - SurfO- 5.403e-005 0.001 5.403e-005 -4.267 - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - SOLUTION 0 20 x precipitation - pH 4.6 - pe 4.0 O2(g) -0.7 - temp 25. - units mmol/kgw - Ca .191625 - Mg .035797 - Na .122668 - Cl .133704 - C .01096 - S .235153 charge - EQUILIBRIUM_PHASES 0 - Dolomite 0.0 1.6 - Calcite 0.0 0.1 - CO2(g) -1.5 10. - SAVE solution 0 - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. 20 x precipitation - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.096e-005 1.096e-005 - Ca 1.916e-004 1.916e-004 - Cl 1.337e-004 1.337e-004 - Mg 3.580e-005 3.580e-005 - Na 1.227e-004 1.227e-004 - S 2.351e-004 2.351e-004 Charge balance - -----------------------------Description of solution---------------------------- - - pH = 4.600 - pe = 16.022 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 83 - Density (g/cm3) = 0.99708 - Volume (L) = 1.00299 - Activity of water = 1.000 - Ionic strength = 1.037e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -2.630e-005 - Total CO2 (mol/kg) = 1.096e-005 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.348e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110125e+002 - Total O = 5.550769e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.600e-005 2.512e-005 -4.585 -4.600 -0.015 0.00 - OH- 4.179e-010 4.029e-010 -9.379 -9.395 -0.016 -4.11 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -145.553 -145.553 0.000 32.22 -C(4) 1.096e-005 - CO2 1.076e-005 1.076e-005 -4.968 -4.968 0.000 30.26 - HCO3- 1.975e-007 1.906e-007 -6.704 -6.720 -0.016 24.59 - CaHCO3+ 4.061e-010 3.919e-010 -9.391 -9.407 -0.015 9.67 - MgHCO3+ 6.903e-011 6.657e-011 -10.161 -10.177 -0.016 5.48 - NaHCO3 5.658e-011 5.659e-011 -10.247 -10.247 0.000 19.41 - CO3-2 4.106e-013 3.559e-013 -12.387 -12.449 -0.062 -4.37 - CaCO3 9.631e-014 9.634e-014 -13.016 -13.016 0.000 -14.60 - MgCO3 1.013e-014 1.014e-014 -13.994 -13.994 0.000 -17.09 - NaCO3- 1.947e-016 1.879e-016 -15.711 -15.726 -0.016 -0.66 -Ca 1.916e-004 - Ca+2 1.860e-004 1.612e-004 -3.731 -3.793 -0.062 -18.14 - CaSO4 5.643e-006 5.644e-006 -5.248 -5.248 0.000 7.50 - CaHSO4+ 9.664e-010 9.319e-010 -9.015 -9.031 -0.016 (0) - CaHCO3+ 4.061e-010 3.919e-010 -9.391 -9.407 -0.015 9.67 - CaOH+ 1.104e-012 1.065e-012 -11.957 -11.973 -0.016 (0) - CaCO3 9.631e-014 9.634e-014 -13.016 -13.016 0.000 -14.60 -Cl 1.337e-004 - Cl- 1.337e-004 1.289e-004 -3.874 -3.890 -0.016 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 -Mg 3.580e-005 - Mg+2 3.442e-005 2.985e-005 -4.463 -4.525 -0.062 -21.82 - MgSO4 1.378e-006 1.378e-006 -5.861 -5.861 0.000 5.84 - MgHCO3+ 6.903e-011 6.657e-011 -10.161 -10.177 -0.016 5.48 - MgOH+ 4.470e-012 4.314e-012 -11.350 -11.365 -0.015 (0) - MgCO3 1.013e-014 1.014e-014 -13.994 -13.994 0.000 -17.09 -Na 1.227e-004 - Na+ 1.225e-004 1.182e-004 -3.912 -3.927 -0.016 -1.39 - NaSO4- 1.209e-007 1.167e-007 -6.917 -6.933 -0.016 18.43 - NaHCO3 5.658e-011 5.659e-011 -10.247 -10.247 0.000 19.41 - NaCO3- 1.947e-016 1.879e-016 -15.711 -15.726 -0.016 -0.66 - NaOH 4.762e-024 4.763e-024 -23.322 -23.322 0.000 (0) -O(0) 5.111e-004 - O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 -S(-2) 0.000e+000 - H2S 0.000e+000 0.000e+000 -137.289 -137.289 0.000 37.16 - HS- 0.000e+000 0.000e+000 -139.615 -139.631 -0.016 20.60 - S-2 0.000e+000 0.000e+000 -147.886 -147.949 -0.062 (0) -S(6) 2.351e-004 - SO4-2 2.274e-004 1.970e-004 -3.643 -3.706 -0.062 14.01 - CaSO4 5.643e-006 5.644e-006 -5.248 -5.248 0.000 7.50 - MgSO4 1.378e-006 1.378e-006 -5.861 -5.861 0.000 5.84 - HSO4- 4.988e-007 4.810e-007 -6.302 -6.318 -0.016 40.28 - NaSO4- 1.209e-007 1.167e-007 -6.917 -6.933 -0.016 18.43 - CaHSO4+ 9.664e-010 9.319e-010 -9.015 -9.031 -0.016 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -3.22 -7.50 -4.28 CaSO4 - Aragonite -7.91 -16.24 -8.34 CaCO3 - Calcite -7.76 -16.24 -8.48 CaCO3 - CH4(g) -142.71 -145.55 -2.84 CH4 - CO2(g) -3.51 -4.97 -1.46 CO2 - Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2 - Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -136.24 -144.23 -7.99 H2S - Halite -9.39 -7.82 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. - Sulfur -100.93 -96.05 4.88 S - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 0. 20 x precipitation -Using pure phase assemblage 0. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -1.50 -2.96 -1.46 1.000e+001 9.996e+000 -4.106e-003 -Calcite 0.00 -8.48 -8.48 1.000e-001 9.966e-002 -3.445e-004 -Dolomite 0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.359e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.180e-003 7.180e-003 - Ca 1.895e-003 1.895e-003 - Cl 1.337e-004 1.337e-004 - Mg 1.395e-003 1.395e-003 - Na 1.227e-004 1.227e-004 - S 2.351e-004 2.351e-004 - -----------------------------Description of solution---------------------------- - - pH = 7.042 Charge balance - pe = 13.580 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 589 - Density (g/cm3) = 0.99748 - Volume (L) = 1.00341 - Activity of water = 1.000 - Ionic strength = 9.697e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 6.099e-003 - Total CO2 (mol/kg) = 7.180e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.958e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110125e+002 - Total O = 5.552509e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.236e-007 1.114e-007 -6.908 -6.953 -0.045 -4.03 - H+ 9.931e-008 9.080e-008 -7.003 -7.042 -0.039 0.00 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -143.548 -143.547 0.001 32.22 -C(4) 7.180e-003 - HCO3- 5.921e-003 5.366e-003 -2.228 -2.270 -0.043 24.69 - CO2 1.093e-003 1.096e-003 -2.961 -2.960 0.001 30.26 - CaHCO3+ 9.015e-005 8.183e-005 -4.045 -4.087 -0.042 9.72 - MgHCO3+ 6.159e-005 5.559e-005 -4.211 -4.255 -0.044 5.53 - CaCO3 5.552e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 - CO3-2 4.109e-006 2.771e-006 -5.386 -5.557 -0.171 -4.11 - MgCO3 2.336e-006 2.341e-006 -5.631 -5.631 0.001 -17.09 - NaHCO3 1.474e-006 1.477e-006 -5.832 -5.831 0.001 19.41 - NaCO3- 1.497e-009 1.356e-009 -8.825 -8.868 -0.043 -0.58 -Ca 1.895e-003 - Ca+2 1.773e-003 1.195e-003 -2.751 -2.923 -0.171 -17.93 - CaHCO3+ 9.015e-005 8.183e-005 -4.045 -4.087 -0.042 9.72 - CaSO4 2.610e-005 2.616e-005 -4.583 -4.582 0.001 7.50 - CaCO3 5.552e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.418e-009 2.184e-009 -8.616 -8.661 -0.044 (0) - CaHSO4+ 1.729e-011 1.561e-011 -10.762 -10.807 -0.044 (0) -Cl 1.337e-004 - Cl- 1.337e-004 1.206e-004 -3.874 -3.919 -0.045 18.14 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.395 -44.394 0.001 28.61 -Mg 1.395e-003 - Mg+2 1.305e-003 8.854e-004 -2.884 -3.053 -0.169 -21.62 - MgHCO3+ 6.159e-005 5.559e-005 -4.211 -4.255 -0.044 5.53 - MgSO4 2.548e-005 2.554e-005 -4.594 -4.593 0.001 5.84 - MgCO3 2.336e-006 2.341e-006 -5.631 -5.631 0.001 -17.09 - MgOH+ 3.894e-008 3.539e-008 -7.410 -7.451 -0.041 (0) -Na 1.227e-004 - Na+ 1.211e-004 1.096e-004 -3.917 -3.960 -0.044 -1.32 - NaHCO3 1.474e-006 1.477e-006 -5.832 -5.831 0.001 19.41 - NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 - NaCO3- 1.497e-009 1.356e-009 -8.825 -8.868 -0.043 -0.58 - NaOH 1.218e-021 1.221e-021 -20.914 -20.913 0.001 (0) -O(0) 5.111e-004 - O2 2.556e-004 2.561e-004 -3.593 -3.592 0.001 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -142.234 -142.279 -0.045 20.67 - H2S 0.000e+000 0.000e+000 -142.380 -142.379 0.001 37.16 - S-2 0.000e+000 0.000e+000 -147.982 -148.155 -0.173 (0) -S(6) 2.351e-004 - SO4-2 1.834e-004 1.231e-004 -3.737 -3.910 -0.173 14.26 - CaSO4 2.610e-005 2.616e-005 -4.583 -4.582 0.001 7.50 - MgSO4 2.548e-005 2.554e-005 -4.594 -4.593 0.001 5.84 - NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 - HSO4- 1.203e-009 1.086e-009 -8.920 -8.964 -0.044 40.34 - CaHSO4+ 1.729e-011 1.561e-011 -10.762 -10.807 -0.044 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.55 -6.83 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -140.70 -143.55 -2.84 CH4 - CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -141.33 -149.32 -7.99 H2S - Halite -9.45 -7.88 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -106.02 -101.13 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - PRINT - selected_output true - status false - ADVECTION - cells 1 - shifts 200 - print_frequency 200 - USER_GRAPH 1 Example 14 - -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH - -chart_title "Chemical Evolution of the Central Oklahoma Aquifer" - -axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH" - -axis_scale x_axis 0 200 - -axis_scale y_axis 1e-6 100 auto auto Log - 10 GRAPH_X STEP_NO - 20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na") - 30 GRAPH_SY -LA("H+") - END ------------------------------------- -Beginning of advection calculations. ------------------------------------- - -Beginning of advection time step 1, cumulative pore volumes 1.000000. -Beginning of advection time step 2, cumulative pore volumes 2.000000. -Beginning of advection time step 3, cumulative pore volumes 3.000000. -Beginning of advection time step 4, cumulative pore volumes 4.000000. -Beginning of advection time step 5, cumulative pore volumes 5.000000. -Beginning of advection time step 6, cumulative pore volumes 6.000000. -Beginning of advection time step 7, cumulative pore volumes 7.000000. -Beginning of advection time step 8, cumulative pore volumes 8.000000. -Beginning of advection time step 9, cumulative pore volumes 9.000000. -Beginning of advection time step 10, cumulative pore volumes 10.000000. -Beginning of advection time step 11, cumulative pore volumes 11.000000. -Beginning of advection time step 12, cumulative pore volumes 12.000000. -Beginning of advection time step 13, cumulative pore volumes 13.000000. -Beginning of advection time step 14, cumulative pore volumes 14.000000. -Beginning of advection time step 15, cumulative pore volumes 15.000000. -Beginning of advection time step 16, cumulative pore volumes 16.000000. -Beginning of advection time step 17, cumulative pore volumes 17.000000. -Beginning of advection time step 18, cumulative pore volumes 18.000000. -Beginning of advection time step 19, cumulative pore volumes 19.000000. -Beginning of advection time step 20, cumulative pore volumes 20.000000. -Beginning of advection time step 21, cumulative pore volumes 21.000000. -Beginning of advection time step 22, cumulative pore volumes 22.000000. -Beginning of advection time step 23, cumulative pore volumes 23.000000. -Beginning of advection time step 24, cumulative pore volumes 24.000000. -Beginning of advection time step 25, cumulative pore volumes 25.000000. -Beginning of advection time step 26, cumulative pore volumes 26.000000. -Beginning of advection time step 27, cumulative pore volumes 27.000000. -Beginning of advection time step 28, cumulative pore volumes 28.000000. -Beginning of advection time step 29, cumulative pore volumes 29.000000. -Beginning of advection time step 30, cumulative pore volumes 30.000000. -Beginning of advection time step 31, cumulative pore volumes 31.000000. -Beginning of advection time step 32, cumulative pore volumes 32.000000. -Beginning of advection time step 33, cumulative pore volumes 33.000000. -Beginning of advection time step 34, cumulative pore volumes 34.000000. -Beginning of advection time step 35, cumulative pore volumes 35.000000. -Beginning of advection time step 36, cumulative pore volumes 36.000000. -Beginning of advection time step 37, cumulative pore volumes 37.000000. -Beginning of advection time step 38, cumulative pore volumes 38.000000. -Beginning of advection time step 39, cumulative pore volumes 39.000000. -Beginning of advection time step 40, cumulative pore volumes 40.000000. -Beginning of advection time step 41, cumulative pore volumes 41.000000. -Beginning of advection time step 42, cumulative pore volumes 42.000000. -Beginning of advection time step 43, cumulative pore volumes 43.000000. -Beginning of advection time step 44, cumulative pore volumes 44.000000. -Beginning of advection time step 45, cumulative pore volumes 45.000000. -Beginning of advection time step 46, cumulative pore volumes 46.000000. -Beginning of advection time step 47, cumulative pore volumes 47.000000. -Beginning of advection time step 48, cumulative pore volumes 48.000000. -Beginning of advection time step 49, cumulative pore volumes 49.000000. -Beginning of advection time step 50, cumulative pore volumes 50.000000. -Beginning of advection time step 51, cumulative pore volumes 51.000000. -Beginning of advection time step 52, cumulative pore volumes 52.000000. -Beginning of advection time step 53, cumulative pore volumes 53.000000. -Beginning of advection time step 54, cumulative pore volumes 54.000000. -Beginning of advection time step 55, cumulative pore volumes 55.000000. -Beginning of advection time step 56, cumulative pore volumes 56.000000. -Beginning of advection time step 57, cumulative pore volumes 57.000000. -Beginning of advection time step 58, cumulative pore volumes 58.000000. -Beginning of advection time step 59, cumulative pore volumes 59.000000. -Beginning of advection time step 60, cumulative pore volumes 60.000000. -Beginning of advection time step 61, cumulative pore volumes 61.000000. -Beginning of advection time step 62, cumulative pore volumes 62.000000. -Beginning of advection time step 63, cumulative pore volumes 63.000000. -Beginning of advection time step 64, cumulative pore volumes 64.000000. -Beginning of advection time step 65, cumulative pore volumes 65.000000. -Beginning of advection time step 66, cumulative pore volumes 66.000000. -Beginning of advection time step 67, cumulative pore volumes 67.000000. -Beginning of advection time step 68, cumulative pore volumes 68.000000. -Beginning of advection time step 69, cumulative pore volumes 69.000000. -Beginning of advection time step 70, cumulative pore volumes 70.000000. -Beginning of advection time step 71, cumulative pore volumes 71.000000. -Beginning of advection time step 72, cumulative pore volumes 72.000000. -Beginning of advection time step 73, cumulative pore volumes 73.000000. -Beginning of advection time step 74, cumulative pore volumes 74.000000. -Beginning of advection time step 75, cumulative pore volumes 75.000000. -Beginning of advection time step 76, cumulative pore volumes 76.000000. -Beginning of advection time step 77, cumulative pore volumes 77.000000. -Beginning of advection time step 78, cumulative pore volumes 78.000000. -Beginning of advection time step 79, cumulative pore volumes 79.000000. -Beginning of advection time step 80, cumulative pore volumes 80.000000. -Beginning of advection time step 81, cumulative pore volumes 81.000000. -Beginning of advection time step 82, cumulative pore volumes 82.000000. -Beginning of advection time step 83, cumulative pore volumes 83.000000. -Beginning of advection time step 84, cumulative pore volumes 84.000000. -Beginning of advection time step 85, cumulative pore volumes 85.000000. -Beginning of advection time step 86, cumulative pore volumes 86.000000. -Beginning of advection time step 87, cumulative pore volumes 87.000000. -Beginning of advection time step 88, cumulative pore volumes 88.000000. -Beginning of advection time step 89, cumulative pore volumes 89.000000. -Beginning of advection time step 90, cumulative pore volumes 90.000000. -Beginning of advection time step 91, cumulative pore volumes 91.000000. -Beginning of advection time step 92, cumulative pore volumes 92.000000. -Beginning of advection time step 93, cumulative pore volumes 93.000000. -Beginning of advection time step 94, cumulative pore volumes 94.000000. -Beginning of advection time step 95, cumulative pore volumes 95.000000. -Beginning of advection time step 96, cumulative pore volumes 96.000000. -Beginning of advection time step 97, cumulative pore volumes 97.000000. -Beginning of advection time step 98, cumulative pore volumes 98.000000. -Beginning of advection time step 99, cumulative pore volumes 99.000000. -Beginning of advection time step 100, cumulative pore volumes 100.000000. -Beginning of advection time step 101, cumulative pore volumes 101.000000. -Beginning of advection time step 102, cumulative pore volumes 102.000000. -Beginning of advection time step 103, cumulative pore volumes 103.000000. -Beginning of advection time step 104, cumulative pore volumes 104.000000. -Beginning of advection time step 105, cumulative pore volumes 105.000000. -Beginning of advection time step 106, cumulative pore volumes 106.000000. -Beginning of advection time step 107, cumulative pore volumes 107.000000. -Beginning of advection time step 108, cumulative pore volumes 108.000000. -Beginning of advection time step 109, cumulative pore volumes 109.000000. -Beginning of advection time step 110, cumulative pore volumes 110.000000. -Beginning of advection time step 111, cumulative pore volumes 111.000000. -Beginning of advection time step 112, cumulative pore volumes 112.000000. -Beginning of advection time step 113, cumulative pore volumes 113.000000. -Beginning of advection time step 114, cumulative pore volumes 114.000000. -Beginning of advection time step 115, cumulative pore volumes 115.000000. -Beginning of advection time step 116, cumulative pore volumes 116.000000. -Beginning of advection time step 117, cumulative pore volumes 117.000000. -Beginning of advection time step 118, cumulative pore volumes 118.000000. -Beginning of advection time step 119, cumulative pore volumes 119.000000. -Beginning of advection time step 120, cumulative pore volumes 120.000000. -Beginning of advection time step 121, cumulative pore volumes 121.000000. -Beginning of advection time step 122, cumulative pore volumes 122.000000. -Beginning of advection time step 123, cumulative pore volumes 123.000000. -Beginning of advection time step 124, cumulative pore volumes 124.000000. -Beginning of advection time step 125, cumulative pore volumes 125.000000. -Beginning of advection time step 126, cumulative pore volumes 126.000000. -Beginning of advection time step 127, cumulative pore volumes 127.000000. -Beginning of advection time step 128, cumulative pore volumes 128.000000. -Beginning of advection time step 129, cumulative pore volumes 129.000000. -Beginning of advection time step 130, cumulative pore volumes 130.000000. -Beginning of advection time step 131, cumulative pore volumes 131.000000. -Beginning of advection time step 132, cumulative pore volumes 132.000000. -Beginning of advection time step 133, cumulative pore volumes 133.000000. -Beginning of advection time step 134, cumulative pore volumes 134.000000. -Beginning of advection time step 135, cumulative pore volumes 135.000000. -Beginning of advection time step 136, cumulative pore volumes 136.000000. -Beginning of advection time step 137, cumulative pore volumes 137.000000. -Beginning of advection time step 138, cumulative pore volumes 138.000000. -Beginning of advection time step 139, cumulative pore volumes 139.000000. -Beginning of advection time step 140, cumulative pore volumes 140.000000. -Beginning of advection time step 141, cumulative pore volumes 141.000000. -Beginning of advection time step 142, cumulative pore volumes 142.000000. -Beginning of advection time step 143, cumulative pore volumes 143.000000. -Beginning of advection time step 144, cumulative pore volumes 144.000000. -Beginning of advection time step 145, cumulative pore volumes 145.000000. -Beginning of advection time step 146, cumulative pore volumes 146.000000. -Beginning of advection time step 147, cumulative pore volumes 147.000000. -Beginning of advection time step 148, cumulative pore volumes 148.000000. -Beginning of advection time step 149, cumulative pore volumes 149.000000. -Beginning of advection time step 150, cumulative pore volumes 150.000000. -Beginning of advection time step 151, cumulative pore volumes 151.000000. -Beginning of advection time step 152, cumulative pore volumes 152.000000. -Beginning of advection time step 153, cumulative pore volumes 153.000000. -Beginning of advection time step 154, cumulative pore volumes 154.000000. -Beginning of advection time step 155, cumulative pore volumes 155.000000. -Beginning of advection time step 156, cumulative pore volumes 156.000000. -Beginning of advection time step 157, cumulative pore volumes 157.000000. -Beginning of advection time step 158, cumulative pore volumes 158.000000. -Beginning of advection time step 159, cumulative pore volumes 159.000000. -Beginning of advection time step 160, cumulative pore volumes 160.000000. -Beginning of advection time step 161, cumulative pore volumes 161.000000. -Beginning of advection time step 162, cumulative pore volumes 162.000000. -Beginning of advection time step 163, cumulative pore volumes 163.000000. -Beginning of advection time step 164, cumulative pore volumes 164.000000. -Beginning of advection time step 165, cumulative pore volumes 165.000000. -Beginning of advection time step 166, cumulative pore volumes 166.000000. -Beginning of advection time step 167, cumulative pore volumes 167.000000. -Beginning of advection time step 168, cumulative pore volumes 168.000000. -Beginning of advection time step 169, cumulative pore volumes 169.000000. -Beginning of advection time step 170, cumulative pore volumes 170.000000. -Beginning of advection time step 171, cumulative pore volumes 171.000000. -Beginning of advection time step 172, cumulative pore volumes 172.000000. -Beginning of advection time step 173, cumulative pore volumes 173.000000. -Beginning of advection time step 174, cumulative pore volumes 174.000000. -Beginning of advection time step 175, cumulative pore volumes 175.000000. -Beginning of advection time step 176, cumulative pore volumes 176.000000. -Beginning of advection time step 177, cumulative pore volumes 177.000000. -Beginning of advection time step 178, cumulative pore volumes 178.000000. -Beginning of advection time step 179, cumulative pore volumes 179.000000. -Beginning of advection time step 180, cumulative pore volumes 180.000000. -Beginning of advection time step 181, cumulative pore volumes 181.000000. -Beginning of advection time step 182, cumulative pore volumes 182.000000. -Beginning of advection time step 183, cumulative pore volumes 183.000000. -Beginning of advection time step 184, cumulative pore volumes 184.000000. -Beginning of advection time step 185, cumulative pore volumes 185.000000. -Beginning of advection time step 186, cumulative pore volumes 186.000000. -Beginning of advection time step 187, cumulative pore volumes 187.000000. -Beginning of advection time step 188, cumulative pore volumes 188.000000. -Beginning of advection time step 189, cumulative pore volumes 189.000000. -Beginning of advection time step 190, cumulative pore volumes 190.000000. -Beginning of advection time step 191, cumulative pore volumes 191.000000. -Beginning of advection time step 192, cumulative pore volumes 192.000000. -Beginning of advection time step 193, cumulative pore volumes 193.000000. -Beginning of advection time step 194, cumulative pore volumes 194.000000. -Beginning of advection time step 195, cumulative pore volumes 195.000000. -Beginning of advection time step 196, cumulative pore volumes 196.000000. -Beginning of advection time step 197, cumulative pore volumes 197.000000. -Beginning of advection time step 198, cumulative pore volumes 198.000000. -Beginning of advection time step 199, cumulative pore volumes 199.000000. -Beginning of advection time step 200, cumulative pore volumes 200.000000. - -Cell 1. - -Using solution 1. Solution after simulation 4. -Using exchange 1. Exchange assemblage after simulation 5. -Using surface 1. -Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite -0.00 -8.48 -8.48 0.000e+000 0 0.000e+000 -Dolomite 0.00 -17.09 -17.09 1.568e+000 1.568e+000 3.563e-007 - -------------------------------Surface composition------------------------------ - -Surf - 2.228e-003 Surface charge, eq - 1.195e-002 sigma, C/m**2 - 4.652e-002 psi, V - -1.811e+000 -F*psi/RT - 1.636e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 1.800e+004 m**2 for 3.000e+001 g - - -Surf - 7.000e-002 moles - Mole Log - Species Moles Fraction Molality Molality - - SurfOH 4.915e-002 0.702 4.916e-002 -1.308 - SurfOH2+ 1.425e-002 0.204 1.425e-002 -1.846 - SurfO- 3.885e-003 0.056 3.886e-003 -2.411 - SurfOHAsO4-3 2.709e-003 0.039 2.709e-003 -2.567 - SurfHAsO4- 5.095e-006 0.000 5.095e-006 -5.293 - SurfH2AsO4 4.778e-008 0.000 4.779e-008 -7.321 - ------------------------------Exchange composition------------------------------ - -X 1.000e+000 mol - - Equiv- Equivalent Log - Species Moles alents Fraction Gamma - - CaX2 3.393e-001 6.786e-001 6.786e-001 -0.171 - MgX2 1.602e-001 3.204e-001 3.204e-001 -0.169 - NaX 9.469e-004 9.469e-004 9.469e-004 -0.044 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - As 4.412e-010 4.412e-010 - C 7.179e-003 7.179e-003 - Ca 1.882e-003 1.881e-003 - Cl 1.337e-004 1.337e-004 - Mg 1.408e-003 1.408e-003 - Na 1.227e-004 1.227e-004 - S 2.351e-004 2.351e-004 - -----------------------------Description of solution---------------------------- - - pH = 7.042 Charge balance - pe = 13.581 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 589 - Density (g/cm3) = 0.99748 - Volume (L) = 1.00341 - Activity of water = 1.000 - Ionic strength = 9.695e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 6.097e-003 - Total CO2 (mol/kg) = 7.179e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 6.577e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110125e+002 - Total O = 5.552509e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.235e-007 1.114e-007 -6.908 -6.953 -0.045 -4.03 - H+ 9.940e-008 9.088e-008 -7.003 -7.042 -0.039 0.00 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -As 4.412e-010 - HAsO4-2 2.739e-010 1.823e-010 -9.562 -9.739 -0.177 (0) - H2AsO4- 1.673e-010 1.511e-010 -9.777 -9.821 -0.044 (0) - AsO4-3 1.586e-014 6.342e-015 -13.800 -14.198 -0.398 (0) - H3AsO4 2.380e-015 2.386e-015 -14.623 -14.622 0.001 (0) -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -143.548 -143.547 0.001 32.22 -C(4) 7.179e-003 - HCO3- 5.920e-003 5.365e-003 -2.228 -2.270 -0.043 24.69 - CO2 1.094e-003 1.096e-003 -2.961 -2.960 0.001 30.26 - CaHCO3+ 8.949e-005 8.123e-005 -4.048 -4.090 -0.042 9.72 - MgHCO3+ 6.214e-005 5.610e-005 -4.207 -4.251 -0.044 5.53 - CaCO3 5.507e-006 5.519e-006 -5.259 -5.258 0.001 -14.60 - CO3-2 4.104e-006 2.769e-006 -5.387 -5.558 -0.171 -4.11 - MgCO3 2.355e-006 2.361e-006 -5.628 -5.627 0.001 -17.09 - NaHCO3 1.473e-006 1.477e-006 -5.832 -5.831 0.001 19.41 - NaCO3- 1.495e-009 1.355e-009 -8.825 -8.868 -0.043 -0.58 -Ca 1.882e-003 - Ca+2 1.761e-003 1.187e-003 -2.754 -2.926 -0.171 -17.93 - CaHCO3+ 8.949e-005 8.123e-005 -4.048 -4.090 -0.042 9.72 - CaSO4 2.591e-005 2.597e-005 -4.587 -4.586 0.001 7.50 - CaCO3 5.507e-006 5.519e-006 -5.259 -5.258 0.001 -14.60 - CaOH+ 2.399e-009 2.167e-009 -8.620 -8.664 -0.044 (0) - CaHSO4+ 1.717e-011 1.551e-011 -10.765 -10.809 -0.044 (0) -Cl 1.337e-004 - Cl- 1.337e-004 1.206e-004 -3.874 -3.919 -0.045 18.14 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.395 -44.394 0.001 28.61 -Mg 1.408e-003 - Mg+2 1.317e-003 8.936e-004 -2.880 -3.049 -0.169 -21.62 - MgHCO3+ 6.214e-005 5.610e-005 -4.207 -4.251 -0.044 5.53 - MgSO4 2.572e-005 2.577e-005 -4.590 -4.589 0.001 5.84 - MgCO3 2.355e-006 2.361e-006 -5.628 -5.627 0.001 -17.09 - MgOH+ 3.927e-008 3.569e-008 -7.406 -7.447 -0.041 (0) -Na 1.227e-004 - Na+ 1.211e-004 1.096e-004 -3.917 -3.960 -0.044 -1.32 - NaHCO3 1.473e-006 1.477e-006 -5.832 -5.831 0.001 19.41 - NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 - NaCO3- 1.495e-009 1.355e-009 -8.825 -8.868 -0.043 -0.58 - NaOH 1.217e-021 1.220e-021 -20.915 -20.914 0.001 (0) -O(0) 5.111e-004 - O2 2.556e-004 2.561e-004 -3.593 -3.592 0.001 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -142.233 -142.278 -0.045 20.67 - H2S 0.000e+000 0.000e+000 -142.379 -142.378 0.001 37.16 - S-2 0.000e+000 0.000e+000 -147.982 -148.155 -0.173 (0) -S(6) 2.351e-004 - SO4-2 1.834e-004 1.230e-004 -3.737 -3.910 -0.173 14.26 - CaSO4 2.591e-005 2.597e-005 -4.587 -4.586 0.001 7.50 - MgSO4 2.572e-005 2.577e-005 -4.590 -4.589 0.001 5.84 - NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 - HSO4- 1.204e-009 1.087e-009 -8.919 -8.964 -0.044 40.34 - CaHSO4+ 1.717e-011 1.551e-011 -10.765 -10.809 -0.044 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.56 -6.84 -4.28 CaSO4 - Aragonite -0.15 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -140.70 -143.55 -2.84 CH4 - CO2(g) -1.50 -2.96 -1.46 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -141.33 -149.32 -7.99 H2S - Halite -9.45 -7.88 1.57 NaCl - O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -106.02 -101.13 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - -------------------------------- -End of Run after 1.012 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex14.sel b/phreeqc3-examples/examples_pc/ex14.sel deleted file mode 100644 index 05b0fa10..00000000 --- a/phreeqc3-examples/examples_pc/ex14.sel +++ /dev/null @@ -1,202 +0,0 @@ - step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 1 4.6453e-001 1.6192e-001 5.4020e+000 2.5000e-002 5.9357e+000 0.0000e+000 - 1 3.0943e-004 2.2001e-004 9.3424e-002 2.2422e-003 7.2906e+000 2.7655e+000 - 2 2.6159e-005 1.7418e-005 2.2725e-002 2.8286e-001 8.7231e+000 2.7652e+000 - 3 1.4677e-005 9.0598e-006 1.4460e-002 1.6324e+000 9.1924e+000 2.7636e+000 - 4 1.2943e-005 7.7962e-006 1.2497e-002 2.6548e+000 9.3254e+000 2.7610e+000 - 5 1.2579e-005 7.5316e-006 1.1727e-002 3.0534e+000 9.3635e+000 2.7579e+000 - 6 1.2623e-005 7.5661e-006 1.1340e-002 3.0976e+000 9.3667e+000 2.7548e+000 - 7 1.2835e-005 7.7226e-006 1.1107e-002 2.9842e+000 9.3555e+000 2.7518e+000 - 8 1.3126e-005 7.9378e-006 1.0942e-002 2.8118e+000 9.3383e+000 2.7490e+000 - 9 1.3462e-005 8.1851e-006 1.0812e-002 2.6241e+000 9.3186e+000 2.7464e+000 - 10 1.3825e-005 8.4530e-006 1.0700e-002 2.4390e+000 9.2980e+000 2.7439e+000 - 11 1.4210e-005 8.7365e-006 1.0599e-002 2.2634e+000 9.2770e+000 2.7417e+000 - 12 1.4613e-005 9.0335e-006 1.0505e-002 2.0993e+000 9.2560e+000 2.7396e+000 - 13 1.5033e-005 9.3435e-006 1.0417e-002 1.9469e+000 9.2351e+000 2.7376e+000 - 14 1.5472e-005 9.6667e-006 1.0334e-002 1.8055e+000 9.2144e+000 2.7358e+000 - 15 1.5929e-005 1.0004e-005 1.0256e-002 1.6745e+000 9.1938e+000 2.7342e+000 - 16 1.6406e-005 1.0355e-005 1.0181e-002 1.5530e+000 9.1732e+000 2.7326e+000 - 17 1.6904e-005 1.0722e-005 1.0109e-002 1.4402e+000 9.1528e+000 2.7312e+000 - 18 1.7424e-005 1.1106e-005 1.0041e-002 1.3355e+000 9.1325e+000 2.7298e+000 - 19 1.7968e-005 1.1506e-005 9.9757e-003 1.2382e+000 9.1122e+000 2.7286e+000 - 20 1.8537e-005 1.1926e-005 9.9132e-003 1.1478e+000 9.0919e+000 2.7274e+000 - 21 1.9133e-005 1.2365e-005 9.8533e-003 1.0637e+000 9.0716e+000 2.7264e+000 - 22 1.9757e-005 1.2825e-005 9.7958e-003 9.8549e-001 9.0514e+000 2.7254e+000 - 23 2.0412e-005 1.3308e-005 9.7405e-003 9.1268e-001 9.0311e+000 2.7245e+000 - 24 2.1099e-005 1.3814e-005 9.6874e-003 8.4492e-001 9.0109e+000 2.7236e+000 - 25 2.1821e-005 1.4346e-005 9.6361e-003 7.8183e-001 8.9905e+000 2.7229e+000 - 26 2.2579e-005 1.4906e-005 9.5867e-003 7.2311e-001 8.9702e+000 2.7221e+000 - 27 2.3378e-005 1.5494e-005 9.5390e-003 6.6843e-001 8.9497e+000 2.7215e+000 - 28 2.4218e-005 1.6113e-005 9.4929e-003 6.1754e-001 8.9292e+000 2.7208e+000 - 29 2.5103e-005 1.6766e-005 9.4483e-003 5.7018e-001 8.9086e+000 2.7203e+000 - 30 2.6037e-005 1.7454e-005 9.4051e-003 5.2610e-001 8.8878e+000 2.7198e+000 - 31 2.7022e-005 1.8181e-005 9.3631e-003 4.8509e-001 8.8670e+000 2.7193e+000 - 32 2.8063e-005 1.8948e-005 9.3223e-003 4.4696e-001 8.8460e+000 2.7188e+000 - 33 2.9163e-005 1.9759e-005 9.2827e-003 4.1150e-001 8.8249e+000 2.7184e+000 - 34 3.0327e-005 2.0617e-005 9.2440e-003 3.7856e-001 8.8037e+000 2.7180e+000 - 35 3.1559e-005 2.1525e-005 9.2063e-003 3.4795e-001 8.7823e+000 2.7177e+000 - 36 3.2865e-005 2.2488e-005 9.1694e-003 3.1954e-001 8.7607e+000 2.7174e+000 - 37 3.4249e-005 2.3508e-005 9.1333e-003 2.9318e-001 8.7389e+000 2.7171e+000 - 38 3.5719e-005 2.4592e-005 9.0978e-003 2.6874e-001 8.7170e+000 2.7168e+000 - 39 3.7281e-005 2.5744e-005 9.0629e-003 2.4608e-001 8.6948e+000 2.7166e+000 - 40 3.8942e-005 2.6968e-005 9.0286e-003 2.2511e-001 8.6725e+000 2.7163e+000 - 41 4.0710e-005 2.8271e-005 8.9947e-003 2.0570e-001 8.6499e+000 2.7161e+000 - 42 4.2594e-005 2.9660e-005 8.9611e-003 1.8776e-001 8.6271e+000 2.7159e+000 - 43 4.4602e-005 3.1141e-005 8.9277e-003 1.7119e-001 8.6040e+000 2.7158e+000 - 44 4.6746e-005 3.2721e-005 8.8945e-003 1.5589e-001 8.5807e+000 2.7156e+000 - 45 4.9037e-005 3.4410e-005 8.8614e-003 1.4179e-001 8.5571e+000 2.7155e+000 - 46 5.1488e-005 3.6217e-005 8.8282e-003 1.2880e-001 8.5333e+000 2.7153e+000 - 47 5.4112e-005 3.8151e-005 8.7948e-003 1.1685e-001 8.5091e+000 2.7152e+000 - 48 5.6924e-005 4.0224e-005 8.7612e-003 1.0587e-001 8.4847e+000 2.7151e+000 - 49 5.9940e-005 4.2448e-005 8.7273e-003 9.5794e-002 8.4600e+000 2.7150e+000 - 50 6.3181e-005 4.4837e-005 8.6928e-003 8.6555e-002 8.4349e+000 2.7149e+000 - 51 6.6665e-005 4.7406e-005 8.6577e-003 7.8095e-002 8.4095e+000 2.7149e+000 - 52 7.0414e-005 5.0170e-005 8.6218e-003 7.0361e-002 8.3838e+000 2.7148e+000 - 53 7.4455e-005 5.3149e-005 8.5850e-003 6.3299e-002 8.3578e+000 2.7147e+000 - 54 7.8813e-005 5.6363e-005 8.5471e-003 5.6860e-002 8.3314e+000 2.7147e+000 - 55 8.3520e-005 5.9832e-005 8.5078e-003 5.1000e-002 8.3046e+000 2.7146e+000 - 56 8.8607e-005 6.3583e-005 8.4672e-003 4.5673e-002 8.2775e+000 2.7146e+000 - 57 9.4113e-005 6.7643e-005 8.4248e-003 4.0840e-002 8.2499e+000 2.7145e+000 - 58 1.0008e-004 7.2040e-005 8.3805e-003 3.6462e-002 8.2221e+000 2.7145e+000 - 59 1.0655e-004 7.6810e-005 8.3341e-003 3.2503e-002 8.1938e+000 2.7145e+000 - 60 1.1357e-004 8.1987e-005 8.2852e-003 2.8929e-002 8.1651e+000 2.7144e+000 - 61 1.2120e-004 8.7613e-005 8.2336e-003 2.5710e-002 8.1361e+000 2.7144e+000 - 62 1.2950e-004 9.3732e-005 8.1789e-003 2.2816e-002 8.1066e+000 2.7144e+000 - 63 1.3853e-004 1.0039e-004 8.1209e-003 2.0218e-002 8.0768e+000 2.7144e+000 - 64 1.4837e-004 1.0765e-004 8.0591e-003 1.7892e-002 8.0466e+000 2.7143e+000 - 65 1.5910e-004 1.1556e-004 7.9932e-003 1.5813e-002 8.0161e+000 2.7143e+000 - 66 1.7081e-004 1.2419e-004 7.9227e-003 1.3959e-002 7.9852e+000 2.7143e+000 - 67 1.8358e-004 1.3361e-004 7.8471e-003 1.2309e-002 7.9539e+000 2.7143e+000 - 68 1.9752e-004 1.4389e-004 7.7660e-003 1.0844e-002 7.9224e+000 2.7143e+000 - 69 2.1274e-004 1.5511e-004 7.6790e-003 9.5458e-003 7.8906e+000 2.7143e+000 - 70 2.2937e-004 1.6737e-004 7.5853e-003 8.3980e-003 7.8585e+000 2.7143e+000 - 71 2.4751e-004 1.8075e-004 7.4846e-003 7.3854e-003 7.8262e+000 2.7143e+000 - 72 2.6730e-004 1.9534e-004 7.3762e-003 6.4940e-003 7.7938e+000 2.7143e+000 - 73 2.8887e-004 2.1125e-004 7.2597e-003 5.7109e-003 7.7612e+000 2.7143e+000 - 74 3.1236e-004 2.2857e-004 7.1345e-003 5.0245e-003 7.7286e+000 2.7142e+000 - 75 3.3789e-004 2.4740e-004 7.0000e-003 4.4239e-003 7.6961e+000 2.7142e+000 - 76 3.6560e-004 2.6783e-004 6.8559e-003 3.8994e-003 7.6636e+000 2.7142e+000 - 77 3.9559e-004 2.8995e-004 6.7018e-003 3.4422e-003 7.6313e+000 2.7142e+000 - 78 4.2798e-004 3.1383e-004 6.5374e-003 3.0443e-003 7.5993e+000 2.7142e+000 - 79 4.6283e-004 3.3953e-004 6.3625e-003 2.6986e-003 7.5677e+000 2.7142e+000 - 80 5.0021e-004 3.6709e-004 6.1772e-003 2.3985e-003 7.5366e+000 2.7142e+000 - 81 5.4012e-004 3.9652e-004 5.9816e-003 2.1385e-003 7.5060e+000 2.7142e+000 - 82 5.8254e-004 4.2780e-004 5.7762e-003 1.9132e-003 7.4761e+000 2.7142e+000 - 83 6.2739e-004 4.6087e-004 5.5614e-003 1.7183e-003 7.4470e+000 2.7142e+000 - 84 6.7454e-004 4.9563e-004 5.3382e-003 1.5497e-003 7.4188e+000 2.7142e+000 - 85 7.2358e-004 5.3221e-004 5.1073e-003 1.4038e-003 7.3915e+000 2.7142e+000 - 86 7.7382e-004 5.7087e-004 4.8697e-003 1.2774e-003 7.3652e+000 2.7142e+000 - 87 8.2560e-004 6.1078e-004 4.6276e-003 1.1682e-003 7.3400e+000 2.7142e+000 - 88 8.7856e-004 6.5165e-004 4.3825e-003 1.0737e-003 7.3161e+000 2.7142e+000 - 89 9.3234e-004 6.9319e-004 4.1359e-003 9.9206e-004 7.2933e+000 2.7142e+000 - 90 9.8651e-004 7.3509e-004 3.8897e-003 9.2141e-004 7.2719e+000 2.7142e+000 - 91 1.0407e-003 7.7702e-004 3.6457e-003 8.6024e-004 7.2518e+000 2.7142e+000 - 92 1.0944e-003 8.1866e-004 3.4056e-003 8.0723e-004 7.2329e+000 2.7142e+000 - 93 1.1474e-003 8.5969e-004 3.1709e-003 7.6124e-004 7.2154e+000 2.7142e+000 - 94 1.1991e-003 8.9982e-004 2.9433e-003 7.2129e-004 7.1991e+000 2.7142e+000 - 95 1.2493e-003 9.3877e-004 2.7240e-003 6.8656e-004 7.1841e+000 2.7142e+000 - 96 1.2977e-003 9.7631e-004 2.5141e-003 6.5633e-004 7.1702e+000 2.7142e+000 - 97 1.3440e-003 1.0122e-003 2.3144e-003 6.2998e-004 7.1575e+000 2.7142e+000 - 98 1.3880e-003 1.0464e-003 2.1255e-003 6.0699e-004 7.1459e+000 2.7142e+000 - 99 1.4296e-003 1.0787e-003 1.9480e-003 5.8690e-004 7.1353e+000 2.7142e+000 - 100 1.4687e-003 1.1091e-003 1.7820e-003 5.6934e-004 7.1256e+000 2.7142e+000 - 101 1.5053e-003 1.1374e-003 1.6275e-003 5.5397e-004 7.1169e+000 2.7142e+000 - 102 1.5393e-003 1.1638e-003 1.4844e-003 5.4049e-004 7.1089e+000 2.7142e+000 - 103 1.5708e-003 1.1882e-003 1.3524e-003 5.2867e-004 7.1018e+000 2.7142e+000 - 104 1.5998e-003 1.2106e-003 1.2311e-003 5.1829e-004 7.0953e+000 2.7142e+000 - 105 1.6265e-003 1.2313e-003 1.1201e-003 5.0918e-004 7.0895e+000 2.7142e+000 - 106 1.6509e-003 1.2501e-003 1.0188e-003 5.0116e-004 7.0843e+000 2.7142e+000 - 107 1.6732e-003 1.2673e-003 9.2670e-004 4.9410e-004 7.0796e+000 2.7142e+000 - 108 1.6935e-003 1.2829e-003 8.4311e-004 4.8789e-004 7.0754e+000 2.7142e+000 - 109 1.7119e-003 1.2970e-003 7.6746e-004 4.8241e-004 7.0717e+000 2.7142e+000 - 110 1.7286e-003 1.3098e-003 6.9914e-004 4.7758e-004 7.0683e+000 2.7142e+000 - 111 1.7436e-003 1.3213e-003 6.3758e-004 4.7332e-004 7.0653e+000 2.7142e+000 - 112 1.7572e-003 1.3316e-003 5.8220e-004 4.6957e-004 7.0627e+000 2.7142e+000 - 113 1.7694e-003 1.3409e-003 5.3246e-004 4.6625e-004 7.0603e+000 2.7142e+000 - 114 1.7805e-003 1.3492e-003 4.8786e-004 4.6332e-004 7.0582e+000 2.7142e+000 - 115 1.7903e-003 1.3567e-003 4.4791e-004 4.6073e-004 7.0563e+000 2.7142e+000 - 116 1.7992e-003 1.3633e-003 4.1217e-004 4.5845e-004 7.0546e+000 2.7142e+000 - 117 1.8072e-003 1.3693e-003 3.8023e-004 4.5642e-004 7.0531e+000 2.7142e+000 - 118 1.8143e-003 1.3745e-003 3.5172e-004 4.5464e-004 7.0518e+000 2.7142e+000 - 119 1.8207e-003 1.3792e-003 3.2628e-004 4.5306e-004 7.0506e+000 2.7142e+000 - 120 1.8264e-003 1.3834e-003 3.0360e-004 4.5166e-004 7.0495e+000 2.7142e+000 - 121 1.8315e-003 1.3871e-003 2.8340e-004 4.5042e-004 7.0486e+000 2.7142e+000 - 122 1.8360e-003 1.3904e-003 2.6542e-004 4.4933e-004 7.0478e+000 2.7142e+000 - 123 1.8401e-003 1.3933e-003 2.4942e-004 4.4836e-004 7.0471e+000 2.7142e+000 - 124 1.8438e-003 1.3958e-003 2.3518e-004 4.4751e-004 7.0464e+000 2.7142e+000 - 125 1.8470e-003 1.3981e-003 2.2253e-004 4.4675e-004 7.0458e+000 2.7142e+000 - 126 1.8500e-003 1.4001e-003 2.1128e-004 4.4608e-004 7.0453e+000 2.7142e+000 - 127 1.8526e-003 1.4018e-003 2.0129e-004 4.4549e-004 7.0449e+000 2.7142e+000 - 128 1.8549e-003 1.4034e-003 1.9242e-004 4.4497e-004 7.0445e+000 2.7142e+000 - 129 1.8570e-003 1.4047e-003 1.8454e-004 4.4450e-004 7.0441e+000 2.7142e+000 - 130 1.8589e-003 1.4059e-003 1.7754e-004 4.4410e-004 7.0438e+000 2.7142e+000 - 131 1.8606e-003 1.4069e-003 1.7133e-004 4.4373e-004 7.0435e+000 2.7142e+000 - 132 1.8621e-003 1.4078e-003 1.6582e-004 4.4341e-004 7.0433e+000 2.7142e+000 - 133 1.8635e-003 1.4086e-003 1.6093e-004 4.4313e-004 7.0430e+000 2.7142e+000 - 134 1.8647e-003 1.4093e-003 1.5660e-004 4.4288e-004 7.0429e+000 2.7142e+000 - 135 1.8658e-003 1.4099e-003 1.5275e-004 4.4266e-004 7.0427e+000 2.7142e+000 - 136 1.8668e-003 1.4104e-003 1.4934e-004 4.4246e-004 7.0425e+000 2.7142e+000 - 137 1.8677e-003 1.4108e-003 1.4631e-004 4.4229e-004 7.0424e+000 2.7142e+000 - 138 1.8685e-003 1.4112e-003 1.4363e-004 4.4214e-004 7.0423e+000 2.7142e+000 - 139 1.8692e-003 1.4115e-003 1.4125e-004 4.4201e-004 7.0422e+000 2.7142e+000 - 140 1.8699e-003 1.4117e-003 1.3914e-004 4.4189e-004 7.0421e+000 2.7142e+000 - 141 1.8705e-003 1.4119e-003 1.3727e-004 4.4178e-004 7.0420e+000 2.7142e+000 - 142 1.8711e-003 1.4121e-003 1.3561e-004 4.4169e-004 7.0419e+000 2.7142e+000 - 143 1.8716e-003 1.4122e-003 1.3414e-004 4.4161e-004 7.0419e+000 2.7142e+000 - 144 1.8721e-003 1.4123e-003 1.3284e-004 4.4154e-004 7.0418e+000 2.7142e+000 - 145 1.8725e-003 1.4124e-003 1.3168e-004 4.4148e-004 7.0418e+000 2.7142e+000 - 146 1.8729e-003 1.4125e-003 1.3066e-004 4.4142e-004 7.0417e+000 2.7142e+000 - 147 1.8733e-003 1.4125e-003 1.2975e-004 4.4138e-004 7.0417e+000 2.7142e+000 - 148 1.8736e-003 1.4125e-003 1.2895e-004 4.4133e-004 7.0416e+000 2.7142e+000 - 149 1.8740e-003 1.4125e-003 1.2824e-004 4.4130e-004 7.0416e+000 2.7142e+000 - 150 1.8743e-003 1.4125e-003 1.2760e-004 4.4127e-004 7.0416e+000 2.7142e+000 - 151 1.8745e-003 1.4125e-003 1.2704e-004 4.4124e-004 7.0416e+000 2.7142e+000 - 152 1.8748e-003 1.4124e-003 1.2655e-004 4.4121e-004 7.0416e+000 2.7142e+000 - 153 1.8751e-003 1.4124e-003 1.2611e-004 4.4119e-004 7.0415e+000 2.7142e+000 - 154 1.8753e-003 1.4123e-003 1.2572e-004 4.4118e-004 7.0415e+000 2.7142e+000 - 155 1.8755e-003 1.4123e-003 1.2537e-004 4.4116e-004 7.0415e+000 2.7142e+000 - 156 1.8757e-003 1.4122e-003 1.2507e-004 4.4115e-004 7.0415e+000 2.7142e+000 - 157 1.8759e-003 1.4121e-003 1.2480e-004 4.4114e-004 7.0415e+000 2.7142e+000 - 158 1.8761e-003 1.4120e-003 1.2456e-004 4.4113e-004 7.0415e+000 2.7142e+000 - 159 1.8763e-003 1.4119e-003 1.2434e-004 4.4112e-004 7.0415e+000 2.7142e+000 - 160 1.8765e-003 1.4118e-003 1.2415e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 161 1.8767e-003 1.4117e-003 1.2399e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 162 1.8768e-003 1.4116e-003 1.2384e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 163 1.8770e-003 1.4115e-003 1.2371e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 164 1.8772e-003 1.4114e-003 1.2359e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 165 1.8773e-003 1.4113e-003 1.2349e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 166 1.8775e-003 1.4112e-003 1.2340e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 167 1.8776e-003 1.4111e-003 1.2331e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 168 1.8778e-003 1.4110e-003 1.2324e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 169 1.8779e-003 1.4109e-003 1.2318e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 170 1.8781e-003 1.4108e-003 1.2312e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 171 1.8782e-003 1.4107e-003 1.2307e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 172 1.8783e-003 1.4106e-003 1.2303e-004 4.4110e-004 7.0415e+000 2.7142e+000 - 173 1.8785e-003 1.4105e-003 1.2299e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 174 1.8786e-003 1.4104e-003 1.2295e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 175 1.8787e-003 1.4102e-003 1.2292e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 176 1.8788e-003 1.4101e-003 1.2290e-004 4.4111e-004 7.0415e+000 2.7142e+000 - 177 1.8790e-003 1.4100e-003 1.2287e-004 4.4112e-004 7.0415e+000 2.7142e+000 - 178 1.8791e-003 1.4099e-003 1.2285e-004 4.4112e-004 7.0415e+000 2.7142e+000 - 179 1.8792e-003 1.4098e-003 1.2283e-004 4.4112e-004 7.0415e+000 2.7142e+000 - 180 1.8793e-003 1.4097e-003 1.2281e-004 4.4113e-004 7.0415e+000 2.7142e+000 - 181 1.8795e-003 1.4096e-003 1.2280e-004 4.4113e-004 7.0415e+000 2.7142e+000 - 182 1.8796e-003 1.4095e-003 1.2279e-004 4.4113e-004 7.0415e+000 2.7142e+000 - 183 1.8797e-003 1.4094e-003 1.2277e-004 4.4114e-004 7.0415e+000 2.7142e+000 - 184 1.8798e-003 1.4093e-003 1.2276e-004 4.4114e-004 7.0415e+000 2.7142e+000 - 185 1.8799e-003 1.4092e-003 1.2275e-004 4.4114e-004 7.0415e+000 2.7142e+000 - 186 1.8800e-003 1.4091e-003 1.2275e-004 4.4115e-004 7.0415e+000 2.7142e+000 - 187 1.8801e-003 1.4090e-003 1.2274e-004 4.4115e-004 7.0415e+000 2.7142e+000 - 188 1.8803e-003 1.4089e-003 1.2273e-004 4.4115e-004 7.0415e+000 2.7142e+000 - 189 1.8804e-003 1.4088e-003 1.2273e-004 4.4116e-004 7.0415e+000 2.7142e+000 - 190 1.8805e-003 1.4087e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000 - 191 1.8806e-003 1.4086e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000 - 192 1.8807e-003 1.4085e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000 - 193 1.8808e-003 1.4084e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000 - 194 1.8809e-003 1.4083e-003 1.2271e-004 4.4118e-004 7.0415e+000 2.7142e+000 - 195 1.8810e-003 1.4082e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000 - 196 1.8811e-003 1.4081e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000 - 197 1.8812e-003 1.4080e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 - 198 1.8813e-003 1.4079e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 - 199 1.8814e-003 1.4078e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 - 200 1.8815e-003 1.4077e-003 1.2269e-004 4.4120e-004 7.0415e+000 2.7142e+000 diff --git a/phreeqc3-examples/examples_pc/ex15.out b/phreeqc3-examples/examples_pc/ex15.out deleted file mode 100644 index b1942c95..00000000 --- a/phreeqc3-examples/examples_pc/ex15.out +++ /dev/null @@ -1,218 +0,0 @@ - Input file: ..\examples\ex15 - Output file: ex15.out -Database file: ..\examples\ex15.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption - *********** - PLEASE NOTE: This problem requires database file ex15.dat!! - *********** - PRINT - reset false - status false - SOLUTION 0 Pulse solution with NTA and cobalt - units umol/L - pH 6 - C .49 - O(0) 62.5 - Nta 5.23 - Co 5.23 - Na 1000 - Cl 1000 - SOLUTION 1-10 Background solution initially filling column - units umol/L - pH 6 - C .49 - O(0) 62.5 - Na 1000 - Cl 1000 - COPY solution 0 100 # for use later on, and in - COPY solution 1 101 # 20 cells model - END - RATES Rate expressions for the four kinetic reactions - HNTA-2 - start - 10 Ks = 7.64e-7 - 20 Ka = 6.25e-6 - 30 qm = 1.407e-3/3600 - 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) - 50 f2 = MOL("O2")/(Ka + MOL("O2")) - 60 rate = -qm * KIN("Biomass") * f1 * f2 - 70 moles = rate * TIME - 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation - 90 SAVE moles - end - Biomass - start - 10 Y = 65.14 - 20 b = 0.00208/3600 - 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation - 40 rate = -Y*rate -b*M - 50 moles = -rate * TIME - 60 if (M + moles) < 0 then moles = -M - 70 SAVE moles - end - Co_sorption - start - 10 km = 1/3600 - 20 kd = 5.07e-3 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - CoNta_sorption - start - 10 km = 1/3600 - 20 kd = 5.33e-4 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - KINETICS 1-10 Four kinetic reactions for all cells - HNTA-2 - formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. - Biomass - formula H 0.0 - m 1.36e-4 - Co_sorption - formula CoCl2 - m 0.0 - tol 1e-11 - CoNta_sorption - formula NaCoNta - m 0.0 - tol 1e-11 - COPY kinetics 1 101 # to use with 20 cells - END - SELECTED_OUTPUT - file ex15.sel - molalities Nta-3 CoNta- HNta-2 Co+2 - USER_PUNCH - headings hours Co_sorb CoNta_sorb Biomass - start - 10 punch TOTAL_TIME/3600 + 3600/2/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - USER_GRAPH 1 Example 15 - -headings 10_cells: Co+2 CoNTA- HNTA-2 pH - -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species" - -axis_titles "Time, in hours" "Micromoles per kilogram water" "pH" - -axis_scale x_axis 0 75 - -axis_scale y_axis 0 4 - -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 - -plot_concentration_vs t - -start - 10 x = TOTAL_TIME/3600 + 3600/2/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 - 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 - 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 - 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 - -end - USER_GRAPH 2 Example 15 - -headings 10_cells: Co+2 CoNTA- Biomass - -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species" - -axis_titles "Time, in hours" "Nanomoles per kilogram water" "Biomass, in milligrams per liter" - -axis_scale x_axis 0 75 - -axis_scale y_axis 0 2 - -axis_scale secondary_y_axis 0 0.4 - -plot_concentration_vs t - -start - 10 x = TOTAL_TIME/3600 + 3600/2/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 - 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 - 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 - -end -end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 10 - lengths 1 - shifts 20 - time_step 3600 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 10 - punch_frequency 1 - print_cells 10 - print_frequency 5 - COPY solution 101 0 # initial column solution becomes influent -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. - END - TRANSPORT Last 55 hours with background infilling solution - shifts 55 - COPY cell 100 0 # for the 20 cell model... - COPY cell 101 1-20 - END - USER_PUNCH - start - 10 punch TOTAL_TIME/3600 + 3600/4/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - USER_GRAPH 1 - -headings 20_cells: Co+2 CoNTA- HNTA-2 pH - -start - 10 x = TOTAL_TIME/3600 + 3600/4/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 - 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 - 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 - 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 - -end - USER_GRAPH 2 - -headings 20_cells: Co+2 CoNTA- Biomass - -start - 10 x = TOTAL_TIME/3600 + 3600/4/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 - 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 - 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 - -end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 20 - lengths 0.5 - shifts 40 - initial_time 0 - time_step 1800 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 20 - punch_frequency 2 - print_cells 20 - print_frequency 10 - COPY cell 101 0 -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - END -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - - TRANSPORT Last 55 hours with background infilling solution - shifts 110 - END --------------------------------- -End of Run after 14.903 Seconds. --------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex15.sel b/phreeqc3-examples/examples_pc/ex15.sel deleted file mode 100644 index 415010bb..00000000 --- a/phreeqc3-examples/examples_pc/ex15.sel +++ /dev/null @@ -1,155 +0,0 @@ - sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass - 1 transp 10 9.5 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 5.0000e-001 0.0000e+000 0.0000e+000 0.0000e+000 - 1 transp 10 9.5 3600 1 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.5000e+000 0.0000e+000 0.0000e+000 1.3572e-004 - 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e+000 0.0000e+000 0.0000e+000 1.3544e-004 - 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.5000e+000 0.0000e+000 0.0000e+000 1.3515e-004 - 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.5000e+000 0.0000e+000 0.0000e+000 1.3487e-004 - 1 transp 10 9.5 18000 5 6 14.3937 4.1636e-017 4.8355e-019 8.3075e-013 2.3172e-014 5.5000e+000 6.1781e-018 1.4377e-022 1.3459e-004 - 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3586e-015 7.6671e-015 1.0687e-010 2.8548e-012 6.5000e+000 1.0994e-015 2.6066e-018 1.3431e-004 - 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-013 3.4338e-012 2.1803e-009 6.2065e-011 7.5000e+000 2.2731e-014 9.7753e-016 1.3406e-004 - 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-013 1.8088e-010 1.6028e-008 4.1366e-010 8.5000e+000 1.5703e-013 4.8045e-014 1.3399e-004 - 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-012 1.9561e-009 5.6030e-008 1.0331e-009 9.5000e+000 4.8525e-013 5.5433e-013 1.3445e-004 - 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-012 8.0004e-009 1.1153e-007 1.6551e-009 1.0500e+001 9.8421e-013 2.4608e-012 1.3556e-004 - 1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-011 2.0272e-008 1.4940e-007 2.6695e-009 1.1500e+001 1.7623e-012 6.7849e-012 1.3707e-004 - 1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-011 4.1065e-008 1.7494e-007 4.1384e-009 1.2500e+001 2.9364e-012 1.4662e-011 1.3886e-004 - 1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-011 7.2616e-008 1.9464e-007 6.0380e-009 1.3500e+001 4.6059e-012 2.7261e-011 1.4085e-004 - 1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-011 1.1683e-007 2.1099e-007 8.3484e-009 1.4500e+001 6.8561e-012 4.5675e-011 1.4301e-004 - 1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-011 1.7515e-007 2.2486e-007 1.1052e-008 1.5500e+001 9.7615e-012 7.0827e-011 1.4533e-004 - 1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-011 2.4844e-007 2.3669e-007 1.4128e-008 1.6500e+001 1.3385e-011 1.0340e-010 1.4778e-004 - 1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-011 3.3699e-007 2.4675e-007 1.7546e-008 1.7500e+001 1.7779e-011 1.4381e-010 1.5036e-004 - 1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-011 4.4051e-007 2.5526e-007 2.1274e-008 1.8500e+001 2.2982e-011 1.9215e-010 1.5306e-004 - 1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-011 5.5820e-007 2.6236e-007 2.5276e-008 1.9500e+001 2.9022e-011 2.4826e-010 1.5586e-004 - 1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 3.5915e-011 3.1170e-010 1.5876e-004 - 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 0.0000e+000 0.0000e+000 0.0000e+000 - 2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-011 8.3068e-007 2.7284e-007 3.3961e-008 2.1500e+001 4.3669e-011 3.8179e-010 1.6174e-004 - 2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-011 9.8198e-007 2.7644e-007 3.8576e-008 2.2500e+001 5.2280e-011 4.5769e-010 1.6481e-004 - 2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-011 1.1406e-006 2.7905e-007 4.3329e-008 2.3500e+001 6.1739e-011 5.3842e-010 1.6796e-004 - 2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-011 1.3046e-006 2.8077e-007 4.8193e-008 2.4500e+001 7.2027e-011 6.2293e-010 1.7117e-004 - 2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-011 1.4717e-006 2.8168e-007 5.3142e-008 2.5500e+001 8.3123e-011 7.1013e-010 1.7444e-004 - 2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-011 1.6400e-006 2.8183e-007 5.8153e-008 2.6500e+001 9.4998e-011 7.9893e-010 1.7778e-004 - 2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-011 1.8075e-006 2.8103e-007 6.3208e-008 2.7500e+001 1.0762e-010 8.8826e-010 1.8116e-004 - 2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-011 1.9718e-006 2.7717e-007 6.8258e-008 2.8500e+001 1.2096e-010 9.7697e-010 1.8457e-004 - 2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-011 2.1299e-006 2.6478e-007 7.3002e-008 2.9500e+001 1.3490e-010 1.0636e-009 1.8791e-004 - 2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-011 2.2783e-006 2.4602e-007 7.7114e-008 3.0500e+001 1.4924e-010 1.1465e-009 1.9109e-004 - 2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-011 2.4117e-006 2.3846e-007 8.1911e-008 3.1500e+001 1.6415e-010 1.2236e-009 1.9424e-004 - 2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-011 2.5260e-006 2.3696e-007 8.7374e-008 3.2500e+001 1.7978e-010 1.2925e-009 1.9741e-004 - 2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-011 2.6183e-006 2.3676e-007 9.3127e-008 3.3500e+001 1.9616e-010 1.3514e-009 2.0062e-004 - 2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-011 2.6860e-006 2.3630e-007 9.8982e-008 3.4500e+001 2.1330e-010 1.3987e-009 2.0387e-004 - 2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-011 2.7276e-006 2.3520e-007 1.0486e-007 3.5500e+001 2.3114e-010 1.4332e-009 2.0716e-004 - 2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-011 2.7424e-006 2.3341e-007 1.1072e-007 3.6500e+001 2.4964e-010 1.4540e-009 2.1047e-004 - 2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-011 2.7304e-006 2.3091e-007 1.1652e-007 3.7500e+001 2.6875e-010 1.4608e-009 2.1379e-004 - 2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-011 2.6927e-006 2.2772e-007 1.2223e-007 3.8500e+001 2.8841e-010 1.4537e-009 2.1712e-004 - 2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-011 2.6309e-006 2.2386e-007 1.2780e-007 3.9500e+001 3.0854e-010 1.4333e-009 2.2044e-004 - 2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-011 2.5474e-006 2.1934e-007 1.3320e-007 4.0500e+001 3.2906e-010 1.4004e-009 2.2375e-004 - 2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-011 2.4449e-006 2.1419e-007 1.3841e-007 4.1500e+001 3.4990e-010 1.3562e-009 2.2702e-004 - 2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-011 2.3266e-006 2.0845e-007 1.4337e-007 4.2500e+001 3.7097e-010 1.3021e-009 2.3026e-004 - 2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-011 2.1956e-006 2.0213e-007 1.4806e-007 4.3500e+001 3.9217e-010 1.2398e-009 2.3344e-004 - 2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-011 2.0552e-006 1.9529e-007 1.5245e-007 4.4500e+001 4.1340e-010 1.1710e-009 2.3656e-004 - 2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-011 1.9087e-006 1.8794e-007 1.5649e-007 4.5500e+001 4.3456e-010 1.0972e-009 2.3959e-004 - 2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-011 1.7589e-006 1.8013e-007 1.6016e-007 4.6500e+001 4.5554e-010 1.0202e-009 2.4253e-004 - 2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-011 1.6088e-006 1.7189e-007 1.6342e-007 4.7500e+001 4.7623e-010 9.4150e-010 2.4537e-004 - 2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-011 1.4607e-006 1.6329e-007 1.6624e-007 4.8500e+001 4.9652e-010 8.6254e-010 2.4809e-004 - 2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-011 1.3168e-006 1.5436e-007 1.6859e-007 4.9500e+001 5.1630e-010 7.8460e-010 2.5068e-004 - 2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-011 1.1788e-006 1.4516e-007 1.7047e-007 5.0500e+001 5.3545e-010 7.0877e-010 2.5312e-004 - 2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-011 1.0482e-006 1.3576e-007 1.7185e-007 5.1500e+001 5.5388e-010 6.3597e-010 2.5541e-004 - 2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-011 9.2591e-007 1.2623e-007 1.7274e-007 5.2500e+001 5.7148e-010 5.6693e-010 2.5754e-004 - 2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-012 8.1273e-007 1.1666e-007 1.7316e-007 5.3500e+001 5.8818e-010 5.0219e-010 2.5949e-004 - 2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-012 7.0904e-007 1.0712e-007 1.7312e-007 5.4500e+001 6.0391e-010 4.4212e-010 2.6127e-004 - 2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-012 6.1497e-007 9.7713e-008 1.7268e-007 5.5500e+001 6.1861e-010 3.8695e-010 2.6286e-004 - 2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-012 5.3042e-007 8.8524e-008 1.7187e-007 5.6500e+001 6.3226e-010 3.3676e-010 2.6427e-004 - 2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-012 4.5509e-007 7.9641e-008 1.7075e-007 5.7500e+001 6.4483e-010 2.9149e-010 2.6550e-004 - 2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-012 3.8853e-007 7.1145e-008 1.6940e-007 5.8500e+001 6.5634e-010 2.5101e-010 2.6655e-004 - 2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-012 3.3017e-007 6.3107e-008 1.6787e-007 5.9500e+001 6.6679e-010 2.1511e-010 2.6742e-004 - 2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-012 2.7937e-007 5.5584e-008 1.6623e-007 6.0500e+001 6.7624e-010 1.8349e-010 2.6813e-004 - 2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-012 2.3545e-007 4.8619e-008 1.6454e-007 6.1500e+001 6.8474e-010 1.5585e-010 2.6869e-004 - 2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-012 1.9772e-007 4.2241e-008 1.6286e-007 6.2500e+001 6.9233e-010 1.3184e-010 2.6910e-004 - 2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-012 1.6548e-007 3.6461e-008 1.6123e-007 6.3500e+001 6.9911e-010 1.1112e-010 2.6938e-004 - 2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-012 1.3809e-007 3.1277e-008 1.5969e-007 6.4500e+001 7.0513e-010 9.3326e-011 2.6955e-004 - 2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-012 1.1491e-007 2.6672e-008 1.5827e-007 6.5500e+001 7.1047e-010 7.8132e-011 2.6960e-004 - 2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-012 9.5378e-008 2.2620e-008 1.5699e-007 6.6500e+001 7.1521e-010 6.5220e-011 2.6957e-004 - 2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-012 7.8988e-008 1.9086e-008 1.5585e-007 6.7500e+001 7.1941e-010 5.4292e-011 2.6945e-004 - 2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-013 6.5277e-008 1.6027e-008 1.5485e-007 6.8500e+001 7.2315e-010 4.5082e-011 2.6926e-004 - 2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-013 5.3842e-008 1.3400e-008 1.5400e-007 6.9500e+001 7.2648e-010 3.7348e-011 2.6901e-004 - 2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-013 4.4330e-008 1.1160e-008 1.5328e-007 7.0500e+001 7.2947e-010 3.0873e-011 2.6870e-004 - 2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-013 3.6437e-008 9.2604e-009 1.5268e-007 7.1500e+001 7.3215e-010 2.5469e-011 2.6836e-004 - 2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-013 2.9901e-008 7.6592e-009 1.5220e-007 7.2500e+001 7.3458e-010 2.0972e-011 2.6798e-004 - 2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-013 2.4501e-008 6.3161e-009 1.5182e-007 7.3500e+001 7.3678e-010 1.7238e-011 2.6756e-004 - 2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-013 2.0046e-008 5.1944e-009 1.5152e-007 7.4500e+001 7.3880e-010 1.4145e-011 2.6713e-004 - 2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-013 1.6379e-008 4.2615e-009 1.5130e-007 7.5500e+001 7.4066e-010 1.1589e-011 2.6667e-004 - 3 transp 20 9.75 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e-001 0.0000e+000 0.0000e+000 0.0000e+000 - 3 transp 20 9.75 3600 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.2500e+000 0.0000e+000 0.0000e+000 1.3572e-004 - 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.2500e+000 0.0000e+000 0.0000e+000 1.3544e-004 - 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.2500e+000 0.0000e+000 0.0000e+000 1.3515e-004 - 3 transp 20 9.75 14400 8 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.2500e+000 0.0000e+000 0.0000e+000 1.3487e-004 - 3 transp 20 9.75 18000 10 6 14.3937 1.5238e-020 5.3050e-026 3.0404e-016 6.9464e-018 5.2500e+000 6.1742e-022 4.9718e-030 1.3459e-004 - 3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-016 4.1405e-018 3.1874e-012 5.1715e-014 6.2500e+000 6.9697e-018 4.6156e-022 1.3431e-004 - 3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-014 7.4018e-014 4.4795e-010 6.5633e-012 7.2500e+000 1.1424e-015 1.0363e-017 1.3404e-004 - 3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-013 2.8750e-011 8.2301e-009 1.3296e-010 8.2500e+000 2.6874e-014 4.0925e-015 1.3383e-004 - 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-012 6.9410e-010 4.1215e-008 5.3477e-010 9.2500e+000 1.5046e-013 1.1367e-013 1.3395e-004 - 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-012 3.8106e-009 9.2952e-008 1.0126e-009 1.0250e+001 4.0151e-013 7.6561e-013 1.3465e-004 - 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-011 1.1318e-008 1.3563e-007 1.7217e-009 1.1250e+001 8.1923e-013 2.6789e-012 1.3586e-004 - 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-011 2.5308e-008 1.6402e-007 2.8233e-009 1.2250e+001 1.4963e-012 6.7447e-012 1.3740e-004 - 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-011 4.8085e-008 1.8503e-007 4.3370e-009 1.3250e+001 2.5327e-012 1.4004e-011 1.3918e-004 - 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-011 8.1880e-008 2.0233e-007 6.2593e-009 1.4250e+001 4.0203e-012 2.5577e-011 1.4114e-004 - 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-011 1.2863e-007 2.1712e-007 8.5892e-009 1.5250e+001 6.0449e-012 4.2563e-011 1.4326e-004 - 3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-011 1.8983e-007 2.2986e-007 1.1319e-008 1.6250e+001 8.6853e-012 6.5952e-011 1.4553e-004 - 3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-011 2.6645e-007 2.4084e-007 1.4430e-008 1.7250e+001 1.2011e-011 9.6546e-011 1.4793e-004 - 3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-011 3.5884e-007 2.5026e-007 1.7897e-008 1.8250e+001 1.6082e-011 1.3490e-010 1.5046e-004 - 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-011 4.6679e-007 2.5828e-007 2.1688e-008 1.9250e+001 2.0945e-011 1.8130e-010 1.5310e-004 - 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 2.6637e-011 2.3572e-010 1.5584e-004 - 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 0.0000e+000 0.0000e+000 0.0000e+000 - 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-011 7.2569e-007 2.7053e-007 3.0100e-008 2.1250e+001 3.3180e-011 2.9788e-010 1.5869e-004 - 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-011 8.7369e-007 2.7496e-007 3.4649e-008 2.2250e+001 4.0590e-011 3.6721e-010 1.6162e-004 - 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-011 1.0315e-006 2.7837e-007 3.9378e-008 2.3250e+001 4.8869e-011 4.4295e-010 1.6463e-004 - 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-011 1.1969e-006 2.8083e-007 4.4255e-008 2.4250e+001 5.8011e-011 5.2415e-010 1.6773e-004 - 4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-011 1.3677e-006 2.8242e-007 4.9249e-008 2.5250e+001 6.8003e-011 6.0975e-010 1.7089e-004 - 4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-011 1.5416e-006 2.8320e-007 5.4332e-008 2.6250e+001 7.8824e-011 6.9861e-010 1.7412e-004 - 4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-011 1.7164e-006 2.8319e-007 5.9478e-008 2.7250e+001 9.0448e-011 7.8957e-010 1.7741e-004 - 4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-011 1.8898e-006 2.8092e-007 6.4646e-008 2.8250e+001 1.0284e-010 8.8146e-010 1.8074e-004 - 4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-011 2.0592e-006 2.7033e-007 6.9572e-008 2.9250e+001 1.1593e-010 9.7301e-010 1.8406e-004 - 4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-011 2.2213e-006 2.5310e-007 7.3975e-008 3.0250e+001 1.2955e-010 1.0628e-009 1.8727e-004 - 4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-011 2.3715e-006 2.4271e-007 7.8630e-008 3.1250e+001 1.4366e-010 1.1489e-009 1.9039e-004 - 4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-011 2.5051e-006 2.4044e-007 8.4061e-008 3.2250e+001 1.5844e-010 1.2293e-009 1.9351e-004 - 4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-011 2.6182e-006 2.4079e-007 8.9940e-008 3.3250e+001 1.7400e-010 1.3019e-009 1.9668e-004 - 4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-011 2.7080e-006 2.4110e-007 9.5995e-008 3.4250e+001 1.9036e-010 1.3646e-009 1.9991e-004 - 4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-011 2.7717e-006 2.4076e-007 1.0213e-007 3.5250e+001 2.0749e-010 1.4157e-009 2.0318e-004 - 4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-011 2.8078e-006 2.3968e-007 1.0829e-007 3.6250e+001 2.2538e-010 1.4540e-009 2.0649e-004 - 4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-011 2.8156e-006 2.3784e-007 1.1444e-007 3.7250e+001 2.4397e-010 1.4782e-009 2.0984e-004 - 4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-011 2.7951e-006 2.3522e-007 1.2054e-007 3.8250e+001 2.6322e-010 1.4881e-009 2.1320e-004 - 4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-011 2.7475e-006 2.3185e-007 1.2653e-007 3.9250e+001 2.8306e-010 1.4833e-009 2.1658e-004 - 4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-011 2.6746e-006 2.2771e-007 1.3239e-007 4.0250e+001 3.0343e-010 1.4644e-009 2.1995e-004 - 4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-011 2.5790e-006 2.2285e-007 1.3806e-007 4.1250e+001 3.2424e-010 1.4320e-009 2.2331e-004 - 4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-011 2.4638e-006 2.1728e-007 1.4350e-007 4.2250e+001 3.4543e-010 1.3874e-009 2.2665e-004 - 4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-011 2.3322e-006 2.1104e-007 1.4867e-007 4.3250e+001 3.6688e-010 1.3320e-009 2.2994e-004 - 4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-011 2.1880e-006 2.0415e-007 1.5352e-007 4.4250e+001 3.8850e-010 1.2674e-009 2.3319e-004 - 4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-011 2.0348e-006 1.9666e-007 1.5801e-007 4.5250e+001 4.1019e-010 1.1955e-009 2.3636e-004 - 4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-011 1.8760e-006 1.8860e-007 1.6208e-007 4.6250e+001 4.3182e-010 1.1179e-009 2.3946e-004 - 4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-011 1.7151e-006 1.8001e-007 1.6570e-007 4.7250e+001 4.5328e-010 1.0367e-009 2.4246e-004 - 4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-011 1.5551e-006 1.7095e-007 1.6882e-007 4.8250e+001 4.7444e-010 9.5339e-010 2.4534e-004 - 4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-011 1.3985e-006 1.6148e-007 1.7140e-007 4.9250e+001 4.9517e-010 8.6976e-010 2.4810e-004 - 4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-011 1.2478e-006 1.5165e-007 1.7343e-007 5.0250e+001 5.1535e-010 7.8721e-010 2.5073e-004 - 4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-011 1.1048e-006 1.4156e-007 1.7487e-007 5.1250e+001 5.3485e-010 7.0701e-010 2.5319e-004 - 4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-011 9.7077e-007 1.3127e-007 1.7574e-007 5.2250e+001 5.5355e-010 6.3021e-010 2.5549e-004 - 4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-012 8.4680e-007 1.2090e-007 1.7604e-007 5.3250e+001 5.7134e-010 5.5765e-010 2.5761e-004 - 4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-012 7.3347e-007 1.1055e-007 1.7581e-007 5.4250e+001 5.8813e-010 4.8993e-010 2.5955e-004 - 4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-012 6.3103e-007 1.0033e-007 1.7509e-007 5.5250e+001 6.0384e-010 4.2747e-010 2.6129e-004 - 4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-012 5.3940e-007 9.0349e-008 1.7395e-007 5.6250e+001 6.1843e-010 3.7051e-010 2.6284e-004 - 4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-012 4.5826e-007 8.0718e-008 1.7246e-007 5.7250e+001 6.3185e-010 3.1909e-010 2.6418e-004 - 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-012 3.8709e-007 7.1536e-008 1.7070e-007 5.8250e+001 6.4410e-010 2.7315e-010 2.6534e-004 - 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-012 3.2523e-007 6.2889e-008 1.6875e-007 5.9250e+001 6.5521e-010 2.3247e-010 2.6630e-004 - 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-012 2.7189e-007 5.4844e-008 1.6671e-007 6.0250e+001 6.6519e-010 1.9677e-010 2.6709e-004 - 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-012 2.2626e-007 4.7453e-008 1.6463e-007 6.1250e+001 6.7412e-010 1.6570e-010 2.6770e-004 - 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-012 1.8750e-007 4.0743e-008 1.6260e-007 6.2250e+001 6.8205e-010 1.3887e-010 2.6816e-004 - 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-012 1.5479e-007 3.4723e-008 1.6067e-007 6.3250e+001 6.8906e-010 1.1587e-010 2.6847e-004 - 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-012 1.2734e-007 2.9385e-008 1.5887e-007 6.4250e+001 6.9524e-010 9.6273e-011 2.6865e-004 - 4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-012 1.0442e-007 2.4703e-008 1.5724e-007 6.5250e+001 7.0068e-010 7.9687e-011 2.6872e-004 - 4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-012 8.5385e-008 2.0638e-008 1.5578e-007 6.6250e+001 7.0546e-010 6.5726e-011 2.6869e-004 - 4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-013 6.9632e-008 1.7143e-008 1.5452e-007 6.7250e+001 7.0967e-010 5.4034e-011 2.6856e-004 - 4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-013 5.6647e-008 1.4164e-008 1.5343e-007 6.8250e+001 7.1338e-010 4.4288e-011 2.6837e-004 - 4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-013 4.5978e-008 1.1647e-008 1.5252e-007 6.9250e+001 7.1667e-010 3.6198e-011 2.6811e-004 - 4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-013 3.7239e-008 9.5346e-009 1.5177e-007 7.0250e+001 7.1959e-010 2.9508e-011 2.6779e-004 - 4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-013 3.0100e-008 7.7742e-009 1.5117e-007 7.1250e+001 7.2221e-010 2.3996e-011 2.6744e-004 - 4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-013 2.4282e-008 6.3157e-009 1.5069e-007 7.2250e+001 7.2457e-010 1.9469e-011 2.6704e-004 - 4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-013 1.9553e-008 5.1139e-009 1.5033e-007 7.3250e+001 7.2672e-010 1.5761e-011 2.6662e-004 - 4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-013 1.5716e-008 4.1282e-009 1.5006e-007 7.4250e+001 7.2869e-010 1.2733e-011 2.6617e-004 - 4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-013 1.2610e-008 3.3234e-009 1.4987e-007 7.5250e+001 7.3050e-010 1.0267e-011 2.6570e-004 diff --git a/phreeqc3-examples/examples_pc/ex15a.out b/phreeqc3-examples/examples_pc/ex15a.out deleted file mode 100644 index cd4b64c0..00000000 --- a/phreeqc3-examples/examples_pc/ex15a.out +++ /dev/null @@ -1,195 +0,0 @@ - Input file: ..\examples\ex15a - Output file: ex15a.out -Database file: ..\examples\ex15.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption - *********** - PLEASE NOTE: This problem requires database file ex15.dat!! - *********** - PRINT - reset false - status false - SOLUTION 0 Pulse solution with NTA and cobalt - units umol/L - pH 6 - C .49 - O(0) 62.5 - Nta 5.23 - Co 5.23 - Na 1000 - Cl 1000 - SOLUTION 1-10 Background solution initially filling column - units umol/L - pH 6 - C .49 - O(0) 62.5 - Na 1000 - Cl 1000 - COPY solution 0 100 # for use later on, and in - COPY solution 1 101 # 20 cells model - END - RATES Rate expressions for the four kinetic reactions - HNTA-2 - start - 10 Ks = 7.64e-7 - 20 Ka = 6.25e-6 - 30 qm = 1.407e-3/3600 - 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) - 50 f2 = MOL("O2")/(Ka + MOL("O2")) - 60 rate = -qm * KIN("Biomass") * f1 * f2 - 70 moles = rate * TIME - 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation - 90 SAVE moles - end - Biomass - start - 10 Y = 65.14 - 20 b = 0.00208/3600 - 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation - 40 rate = -Y*rate -b*M - 50 moles = -rate * TIME - 60 if (M + moles) < 0 then moles = -M - 70 SAVE moles - end - Co_sorption - start - 10 km = 1/3600 - 20 kd = 5.07e-3 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - CoNta_sorption - start - 10 km = 1/3600 - 20 kd = 5.33e-4 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - KINETICS 1-10 Four kinetic reactions for all cells - HNTA-2 - formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. - Biomass - formula H 0.0 - m 1.36e-4 - Co_sorption - formula CoCl2 - m 0.0 - tol 1e-11 - CoNta_sorption - formula NaCoNta - m 0.0 - tol 1e-11 - COPY kinetics 1 101 # to use with 20 cells - END - SELECTED_OUTPUT - file ex15.sel - molalities Nta-3 CoNta- HNta-2 Co+2 - USER_PUNCH - headings hours Co_sorb CoNta_sorb Biomass - start - 10 punch TOTAL_TIME/3600 + 3600/2/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - USER_GRAPH Example 15A - -headings 10_cells: Co+2 CoNTA- HNTA-2 pH - -chart_title "Example 15" - -axis_titles "Time / hours" "umol / kgw" "pH" - -axis_scale x_axis 0 75 - -axis_scale y_axis 0 4 - -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 - -plot_concentration_vs t - -start - 10 x = TOTAL_TIME/3600 + 3600/2/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 - 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 - 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 - 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 - -end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 10 - lengths 1 - shifts 20 - time_step 3600 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 10 - punch_frequency 1 - print_cells 10 - print_frequency 5 - COPY solution 101 0 # initial column solution becomes influent -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. - END - TRANSPORT Last 55 hours with background infilling solution - shifts 55 - COPY cell 100 0 # for the 20 cell model... - COPY cell 101 1-20 - END - USER_PUNCH - start - 10 punch TOTAL_TIME/3600 + 3600/4/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - USER_GRAPH - -headings 20_cells: Co+2 CoNTA- HNTA-2 pH - -start - 10 x = TOTAL_TIME/3600 + 3600/4/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 - 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 - 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 - 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 - -end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 20 - lengths 0.5 - shifts 40 - initial_time 0 - time_step 1800 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 20 - punch_frequency 2 - print_cells 20 - print_frequency 10 - COPY cell 101 0 -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - END -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - - TRANSPORT Last 55 hours with background infilling solution - shifts 110 - END --------------------------------- -End of Run after 15.074 Seconds. --------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex15b.out b/phreeqc3-examples/examples_pc/ex15b.out deleted file mode 100644 index 746e9021..00000000 --- a/phreeqc3-examples/examples_pc/ex15b.out +++ /dev/null @@ -1,192 +0,0 @@ - Input file: ..\examples\ex15b - Output file: ex15b.out -Database file: ..\examples\ex15.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption - *********** - PLEASE NOTE: This problem requires database file ex15.dat!! - *********** - PRINT - reset false - status false - SOLUTION 0 Pulse solution with NTA and cobalt - units umol/L - pH 6 - C .49 - O(0) 62.5 - Nta 5.23 - Co 5.23 - Na 1000 - Cl 1000 - SOLUTION 1-10 Background solution initially filling column - units umol/L - pH 6 - C .49 - O(0) 62.5 - Na 1000 - Cl 1000 - COPY solution 0 100 # to use with 20 cells - COPY solution 1 101 - END - RATES Rate expressions for the four kinetic reactions - HNTA-2 - start - 10 Ks = 7.64e-7 - 20 Ka = 6.25e-6 - 30 qm = 1.407e-3/3600 - 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) - 50 f2 = MOL("O2")/(Ka + MOL("O2")) - 60 rate = -qm * KIN("Biomass") * f1 * f2 - 70 moles = rate * TIME - 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation - 90 SAVE moles - end - Biomass - start - 10 Y = 65.14 - 20 b = 0.00208/3600 - 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation - 40 rate = -Y*rate -b*M - 50 moles = -rate * TIME - 60 if (M + moles) < 0 then moles = -M - 70 SAVE moles - end - Co_sorption - start - 10 km = 1/3600 - 20 kd = 5.07e-3 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - CoNta_sorption - start - 10 km = 1/3600 - 20 kd = 5.33e-4 - 30 solids = 3.75e3 - 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) - 50 moles = rate * TIME - 60 if (M - moles) < 0 then moles = M - 70 SAVE moles - end - KINETICS 1-10 Four kinetic reactions for all cells - HNTA-2 - formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. - Biomass - formula H 0.0 - m 1.36e-4 - Co_sorption - formula CoCl2 - m 0.0 - tol 1e-11 - CoNta_sorption - formula NaCoNta - m 0.0 - tol 1e-11 - COPY kinetics 1 101 # to use with 20 cells - END - SELECTED_OUTPUT - file ex15.sel - molalities Nta-3 CoNta- HNta-2 Co+2 - USER_PUNCH - headings hours Co_sorb CoNta_sorb Biomass - start - 10 punch TOTAL_TIME/3600 + 3600/2/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 10 - lengths 1 - shifts 20 - time_step 3600 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 10 - punch_frequency 1 - print_cells 10 - print_frequency 5 - warnings false - USER_GRAPH Example 15B -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. - -headings 10_cells: Co+2 CoNTA- Biomass - -chart_title "Example 15, Sorbed Species" - -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)" - -axis_scale x_axis 0 75 - -axis_scale y_axis 0 2 - -axis_scale secondary_y_axis 0 0.4 - -plot_concentration_vs t - -start - 10 x = TOTAL_TIME/3600 + 3600/2/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 - 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 - 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 - -end - COPY solution 101 0 - END - TRANSPORT Last 55 hours with background infilling solution - shifts 55 - COPY cell 100 0 - COPY cell 101 1-20 - END - USER_PUNCH - start - 10 punch TOTAL_TIME/3600 + 3600/4/3600 - 20 punch KIN("Co_sorption")/3.75e3 - 30 punch KIN("CoNta_sorption")/3.75e3 - 40 punch KIN("Biomass") - end - TRANSPORT First 20 hours have NTA and cobalt in infilling solution - cells 20 - lengths 0.5 - shifts 40 - initial_time 0 - time_step 1800 - flow_direction forward - boundary_conditions flux flux - dispersivities .05 - correct_disp true - diffusion_coefficient 0.0 - punch_cells 20 - punch_frequency 2 - print_cells 20 - print_frequency 10 - USER_GRAPH -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. - -headings 20_cells: Co+2 CoNTA- Biomass - -start - 10 x = TOTAL_TIME/3600 + 3600/4/3600 - 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 - 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 - 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 - 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 - -end - COPY cell 101 0 - END - TRANSPORT Last 55 hours with background infilling solution - shifts 110 - END --------------------------------- -End of Run after 15.023 Seconds. --------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex16.out b/phreeqc3-examples/examples_pc/ex16.out deleted file mode 100644 index 2d293730..00000000 --- a/phreeqc3-examples/examples_pc/ex16.out +++ /dev/null @@ -1,443 +0,0 @@ - Input file: ..\examples\ex16 - Output file: ex16.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 16.--Inverse modeling of Sierra springs - SOLUTION_SPREAD - units mmol/L - Number pH Si Ca Mg Na K Alkalinity S(6) Cl - 1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014 - 2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03 - INVERSE_MODELING 1 - solutions 1 2 - uncertainty 0.025 - range - phases - Halite - Gypsum - Kaolinite precip - Ca-montmorillonite precip - CO2(g) - Calcite - Chalcedony precip - Biotite dissolve - Plagioclase dissolve - balances - Ca 0.05 0.025 - PHASES - Biotite - KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4 - log_k 0.0 # No log_k, Inverse modeling only - Plagioclase - Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4 - log_k 0.0 # No log_k, inverse modeling only - END ------ -TITLE ------ - - Example 16.--Inverse modeling of Sierra springs - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 3.280e-004 3.280e-004 - Ca 7.800e-005 7.800e-005 - Cl 1.400e-005 1.400e-005 - K 2.800e-005 2.800e-005 - Mg 2.900e-005 2.900e-005 - Na 1.340e-004 1.340e-004 - S(6) 1.000e-005 1.000e-005 - Si 2.730e-004 2.730e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.200 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 37 - Density (g/cm3) = 0.99708 - Volume (L) = 1.00305 - Activity of water = 1.000 - Ionic strength = 4.851e-004 - Mass of water (kg) = 1.000e+000 - Total carbon (mol/kg) = 7.824e-004 - Total CO2 (mol/kg) = 7.824e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.400e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 - Iterations = 8 - Total H = 1.110139e+002 - Total O = 5.550924e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.465e-007 6.310e-007 -6.189 -6.200 -0.011 0.00 - OH- 1.645e-008 1.604e-008 -7.784 -7.795 -0.011 -4.12 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(4) 7.824e-004 - CO2 4.539e-004 4.539e-004 -3.343 -3.343 0.000 30.26 - HCO3- 3.280e-004 3.200e-004 -3.484 -3.495 -0.011 24.58 - CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66 - NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41 - MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47 - CO3-2 2.627e-008 2.378e-008 -7.581 -7.624 -0.043 -4.41 - CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60 - MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09 - NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67 -Ca 7.800e-005 - Ca+2 7.760e-005 7.023e-005 -4.110 -4.153 -0.043 -18.17 - CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66 - CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50 - CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60 - CaOH+ 1.894e-011 1.847e-011 -10.723 -10.733 -0.011 (0) - CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0) -Cl 1.400e-005 - Cl- 1.400e-005 1.365e-005 -4.854 -4.865 -0.011 18.07 -H(0) 5.636e-024 - H2 2.818e-024 2.818e-024 -23.550 -23.550 0.000 28.61 -K 2.800e-005 - K+ 2.800e-005 2.730e-005 -4.553 -4.564 -0.011 9.00 - KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0) -Mg 2.900e-005 - Mg+2 2.885e-005 2.612e-005 -4.540 -4.583 -0.043 -21.86 - MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47 - MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84 - MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09 - MgOH+ 1.541e-010 1.503e-010 -9.812 -9.823 -0.011 (0) -Na 1.340e-004 - Na+ 1.339e-004 1.306e-004 -3.873 -3.884 -0.011 -1.40 - NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41 - NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41 - NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67 - NaOH 2.095e-022 2.095e-022 -21.679 -21.679 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.280 -45.280 0.000 30.40 -S(6) 1.000e-005 - SO4-2 9.827e-006 8.892e-006 -5.008 -5.051 -0.043 13.98 - CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50 - MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84 - NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41 - KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0) - HSO4- 5.594e-010 5.455e-010 -9.252 -9.263 -0.011 40.27 - CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0) -Si 2.730e-004 - H4SiO4 2.729e-004 2.730e-004 -3.564 -3.564 0.000 52.08 - H3SiO4- 6.542e-008 6.379e-008 -7.184 -7.195 -0.011 27.96 - H2SiO4-2 7.598e-015 6.877e-015 -14.119 -14.163 -0.043 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -4.93 -9.20 -4.28 CaSO4 - Aragonite -3.44 -11.78 -8.34 CaCO3 - Calcite -3.30 -11.78 -8.48 CaCO3 - Chalcedony -0.01 -3.56 -3.55 SiO2 - Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 - CO2(g) -1.88 -3.34 -1.46 CO2 - Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 - Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O - H2(g) -20.45 -23.55 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -10.32 -8.75 1.57 NaCl - O2(g) -42.39 -45.28 -2.89 O2 - Quartz 0.42 -3.56 -3.98 SiO2 - Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -0.85 -3.56 -2.71 SiO2 - Sylvite -10.33 -9.43 0.90 KCl - Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 - - -Initial solution 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 8.951e-004 8.951e-004 - Ca 2.600e-004 2.600e-004 - Cl 3.000e-005 3.000e-005 - K 4.000e-005 4.000e-005 - Mg 7.101e-005 7.101e-005 - Na 2.590e-004 2.590e-004 - S(6) 2.500e-005 2.500e-005 - Si 4.100e-004 4.100e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.800 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 95 - Density (g/cm3) = 0.99713 - Volume (L) = 1.00309 - Activity of water = 1.000 - Ionic strength = 1.313e-003 - Mass of water (kg) = 1.000e+000 - Total carbon (mol/kg) = 1.199e-003 - Total CO2 (mol/kg) = 1.199e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.400e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 - Iterations = 7 - Total H = 1.110150e+002 - Total O = 5.551125e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.647e-007 1.585e-007 -6.783 -6.800 -0.017 0.00 - OH- 6.652e-008 6.386e-008 -7.177 -7.195 -0.018 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(4) 1.199e-003 - HCO3- 8.903e-004 8.554e-004 -3.050 -3.068 -0.017 24.60 - CO2 3.047e-004 3.048e-004 -3.516 -3.516 0.000 30.26 - CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68 - MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48 - NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41 - CO3-2 2.970e-007 2.531e-007 -6.527 -6.597 -0.069 -4.35 - CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60 - MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09 - NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66 -Ca 2.600e-004 - Ca+2 2.567e-004 2.187e-004 -3.591 -3.660 -0.070 -18.13 - CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68 - CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50 - CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60 - CaOH+ 2.385e-010 2.290e-010 -9.623 -9.640 -0.018 (0) - CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0) -Cl 3.000e-005 - Cl- 3.000e-005 2.880e-005 -4.523 -4.541 -0.018 18.08 -H(0) 3.555e-025 - H2 1.778e-025 1.778e-025 -24.750 -24.750 0.000 28.61 -K 4.000e-005 - K+ 4.000e-005 3.840e-005 -4.398 -4.416 -0.018 9.01 - KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0) -Mg 7.101e-005 - Mg+2 7.008e-005 5.977e-005 -4.154 -4.224 -0.069 -21.81 - MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48 - MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84 - MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09 - MgOH+ 1.424e-009 1.369e-009 -8.846 -8.864 -0.017 (0) -Na 2.590e-004 - Na+ 2.585e-004 2.482e-004 -3.588 -3.605 -0.018 -1.38 - NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41 - NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44 - NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66 - NaOH 1.585e-021 1.585e-021 -20.800 -20.800 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.880 -42.880 0.000 30.40 -S(6) 2.500e-005 - SO4-2 2.389e-005 2.035e-005 -4.622 -4.692 -0.070 14.03 - CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50 - MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84 - NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44 - KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0) - HSO4- 3.265e-010 3.135e-010 -9.486 -9.504 -0.018 40.28 - CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0) -Si 4.100e-004 - H4SiO4 4.096e-004 4.098e-004 -3.388 -3.387 0.000 52.08 - H3SiO4- 3.970e-007 3.812e-007 -6.401 -6.419 -0.018 27.98 - H2SiO4-2 1.920e-013 1.636e-013 -12.717 -12.786 -0.069 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -4.07 -8.35 -4.28 CaSO4 - Aragonite -1.92 -10.26 -8.34 CaCO3 - Calcite -1.78 -10.26 -8.48 CaCO3 - Chalcedony 0.16 -3.39 -3.55 SiO2 - Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.06 -3.52 -1.46 CO2 - Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 - Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O - H2(g) -21.65 -24.75 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -9.72 -8.15 1.57 NaCl - O2(g) -39.99 -42.88 -2.89 O2 - Quartz 0.59 -3.39 -3.98 SiO2 - Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -0.68 -3.39 -2.71 SiO2 - Sylvite -9.86 -8.96 0.90 KCl - Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 - - ---------------------------------------------- -Beginning of inverse modeling 1 calculations. ---------------------------------------------- - -Using Cl1 standard precision optimization routine. - -Solution 1: - - Input Delta Input+Delta - pH 6.200e+000 + 0.000e+000 = 6.200e+000 - Al 0.000e+000 + 0.000e+000 = 0.000e+000 - Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 7.824e-004 + 0.000e+000 = 7.824e-004 - Ca 7.800e-005 + -2.550e-006 = 7.545e-005 - Cl 1.400e-005 + 0.000e+000 = 1.400e-005 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 2.800e-005 + -7.000e-007 = 2.730e-005 - Mg 2.900e-005 + 0.000e+000 = 2.900e-005 - Na 1.340e-004 + 0.000e+000 = 1.340e-004 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 1.000e-005 + 0.000e+000 = 1.000e-005 - Si 2.730e-004 + 0.000e+000 = 2.730e-004 - -Solution 2: - - Input Delta Input+Delta - pH 6.800e+000 + 0.000e+000 = 6.800e+000 - Al 0.000e+000 + 0.000e+000 = 0.000e+000 - Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 1.199e-003 + 0.000e+000 = 1.199e-003 - Ca 2.600e-004 + 0.000e+000 = 2.600e-004 - Cl 3.000e-005 + 0.000e+000 = 3.000e-005 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 4.000e-005 + 1.000e-006 = 4.100e-005 - Mg 7.101e-005 + -8.979e-007 = 7.011e-005 - Na 2.590e-004 + 0.000e+000 = 2.590e-004 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 2.500e-005 + 0.000e+000 = 2.500e-005 - Si 4.100e-004 + 0.000e+000 = 4.100e-004 - -Solution fractions: Minimum Maximum - Solution 1 1.000e+000 1.000e+000 1.000e+000 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - Halite 1.600e-005 1.490e-005 1.710e-005 NaCl - Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O - Kaolinite -3.392e-005 -5.587e-005 -1.224e-005 Al2Si2O5(OH)4 -Ca-Montmorillon -8.090e-005 -1.100e-004 -5.154e-005 Ca0.165Al2.33Si3.67O10(OH)2 - CO2(g) 3.006e-004 2.362e-004 3.655e-004 CO2 - Calcite 1.161e-004 1.007e-004 1.309e-004 CaCO3 - Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2 - Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8 - -Redox mole transfers: - -Sum of residuals (epsilons in documentation): 4.821e+000 -Sum of delta/uncertainty limit: 4.821e+000 -Maximum fractional error in element concentration: 3.269e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Solution 1: - - Input Delta Input+Delta - pH 6.200e+000 + 0.000e+000 = 6.200e+000 - Al 0.000e+000 + 0.000e+000 = 0.000e+000 - Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 7.824e-004 + 0.000e+000 = 7.824e-004 - Ca 7.800e-005 + -2.550e-006 = 7.545e-005 - Cl 1.400e-005 + 0.000e+000 = 1.400e-005 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 2.800e-005 + -7.000e-007 = 2.730e-005 - Mg 2.900e-005 + 0.000e+000 = 2.900e-005 - Na 1.340e-004 + 0.000e+000 = 1.340e-004 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 1.000e-005 + 0.000e+000 = 1.000e-005 - Si 2.730e-004 + 0.000e+000 = 2.730e-004 - -Solution 2: - - Input Delta Input+Delta - pH 6.800e+000 + 0.000e+000 = 6.800e+000 - Al 0.000e+000 + 0.000e+000 = 0.000e+000 - Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 1.199e-003 + 0.000e+000 = 1.199e-003 - Ca 2.600e-004 + 0.000e+000 = 2.600e-004 - Cl 3.000e-005 + 0.000e+000 = 3.000e-005 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 4.000e-005 + 1.000e-006 = 4.100e-005 - Mg 7.101e-005 + -8.980e-007 = 7.011e-005 - Na 2.590e-004 + 0.000e+000 = 2.590e-004 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 2.500e-005 + 0.000e+000 = 2.500e-005 - Si 4.100e-004 + 0.000e+000 = 4.100e-004 - -Solution fractions: Minimum Maximum - Solution 1 1.000e+000 1.000e+000 1.000e+000 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - Halite 1.600e-005 1.490e-005 1.710e-005 NaCl - Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O - Kaolinite -1.282e-004 -1.403e-004 -1.159e-004 Al2Si2O5(OH)4 - CO2(g) 3.140e-004 2.490e-004 3.794e-004 CO2 - Calcite 1.028e-004 8.680e-005 1.182e-004 CaCO3 - Chalcedony -1.084e-004 -1.473e-004 -6.906e-005 SiO2 - Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2 - Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8 - -Redox mole transfers: - -Sum of residuals (epsilons in documentation): 4.821e+000 -Sum of delta/uncertainty limit: 4.821e+000 -Maximum fractional error in element concentration: 3.269e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Summary of inverse modeling: - - Number of models found: 2 - Number of minimal models found: 2 - Number of infeasible sets of phases saved: 20 - Number of calls to cl1: 62 ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.589 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex17.out b/phreeqc3-examples/examples_pc/ex17.out deleted file mode 100644 index 79e80127..00000000 --- a/phreeqc3-examples/examples_pc/ex17.out +++ /dev/null @@ -1,359 +0,0 @@ - Input file: ..\examples\ex17 - Output file: ex17.out -Database file: ..\database\pitzer.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - PITZER - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 17.--Inverse modeling of Black Sea water evaporation - SOLUTION 1 Black Sea water - units mg/L - density 1.014 - pH 8.0 # estimated - Ca 233 - Mg 679 - Na 5820 - K 193 - S(6) 1460 - Cl 10340 - Br 35 - C 1 CO2(g) -3.5 - SOLUTION 2 Composition during halite precipitation - units mg/L - density 1.271 - pH 5.0 # estimated - Ca 0.0 - Mg 50500 - Na 55200 - K 15800 - S(6) 76200 - Cl 187900 - Br 2670 - C 1 CO2(g) -3.5 - INVERSE_MODELING - solutions 1 2 - uncertainties .025 - range - balances - Br - K - Mg - phases - H2O(g) pre - Calcite pre - CO2(g) pre - Gypsum pre - Halite pre - Glauberite pre - Polyhalite pre - END ------ -TITLE ------ - - Example 17.--Inverse modeling of Black Sea water evaporation - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Black Sea water - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.401e-004 4.401e-004 - C 8.453e-004 8.453e-004 Equilibrium with CO2(g) - Ca 5.841e-003 5.841e-003 - Cl 2.930e-001 2.930e-001 - K 4.960e-003 4.960e-003 - Mg 2.807e-002 2.807e-002 - Na 2.544e-001 2.544e-001 - S(6) 1.527e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 8.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 31362 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 - Activity of water = 0.990 - Ionic strength = 3.752e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.684e-004 - Total CO2 (mol/kg) = 8.453e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 3 - Osmotic coefficient = 0.89851 - Density of water = 0.99706 - Total H = 1.110132e+002 - Total O = 5.556983e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 - H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 - H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 -Br 4.401e-004 - Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 -C(4) 8.453e-004 - HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 - CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 -Ca 5.841e-003 - Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 -Cl 2.930e-001 - Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 -K 4.960e-003 - K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 -Mg 2.807e-002 - Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) -Na 2.544e-001 - Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 -S(6) 1.527e-002 - SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 - HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.28 -5.51 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.61 -1.78 K2SO4 - Bischofite -8.02 -3.57 4.46 MgCl2:6H2O - Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.25 -14.13 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O - H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 - Nahcolite -3.64 -14.38 -10.74 NaHCO3 - Natron -6.34 -7.16 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O - Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O - Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O - - -Initial solution 2. Composition during halite precipitation - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.785e-002 3.785e-002 - C 7.206e-006 7.206e-006 Equilibrium with CO2(g) - Cl 6.004e+000 6.004e+000 - K 4.578e-001 4.578e-001 - Mg 2.354e+000 2.354e+000 - Na 2.720e+000 2.720e+000 - S(6) 8.986e-001 8.986e-001 - -----------------------------Description of solution---------------------------- - - pH = 5.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 598313 - Density (g/cm3) = 1.26987 - Volume (L) = 1.17915 - Activity of water = 0.681 - Ionic strength = 1.111e+001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.758e-006 - Total CO2 (mol/kg) = 7.206e-006 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 4.629e-002 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 - Iterations = 16 - Gamma iterations = 7 - Osmotic coefficient = 1.71249 - Density of water = 0.99706 - Total H = 1.110124e+002 - Total O = 5.910065e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.602e-007 1.000e-005 -6.252 -5.000 1.252 0.00 - OH- 1.205e-008 6.857e-010 -7.919 -9.164 -1.245 9.31 - H2O 5.551e+001 6.806e-001 1.744 -0.167 0.000 18.07 -Br 3.785e-002 - Br- 3.785e-002 4.950e-002 -1.422 -1.305 0.116 27.92 -C(4) 7.206e-006 - HCO3- 4.558e-006 3.398e-007 -5.341 -6.469 -1.128 47.51 - CO2 2.575e-006 1.096e-005 -5.589 -4.960 0.629 30.26 - MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09 - CO3-2 5.877e-009 1.556e-012 -8.231 -11.808 -3.577 14.84 -Cl 6.004e+000 - Cl- 6.004e+000 4.512e+000 0.778 0.654 -0.124 20.71 -K 4.578e-001 - K+ 4.578e-001 4.785e-001 -0.339 -0.320 0.019 14.34 -Mg 2.354e+000 - Mg+2 2.354e+000 5.091e+001 0.372 1.707 1.335 -15.59 - MgOH+ 6.271e-006 5.379e-006 -5.203 -5.269 -0.067 (0) - MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09 -Na 2.720e+000 - Na+ 2.720e+000 8.671e+000 0.435 0.938 0.503 2.74 -S(6) 8.986e-001 - SO4-2 8.986e-001 2.260e-003 -0.046 -2.646 -2.599 31.36 - HSO4- 2.669e-006 2.153e-006 -5.574 -5.667 -0.093 42.44 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Arcanite -1.51 -3.29 -1.78 K2SO4 - Bischofite -2.44 2.01 4.46 MgCl2:6H2O - Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O - Brucite -5.74 -16.62 -10.88 Mg(OH)2 - Burkeite -10.70 -11.47 -0.77 Na6CO3(SO4)2 - Carnallite -1.98 2.35 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O - Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2 - H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.02 1.59 1.57 NaCl - Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O - Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O - Kalicinite -7.07 -17.13 -10.06 KHCO3 - Kieserite -0.98 -1.11 -0.12 MgSO4:H2O - Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O - Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O - Magnesite -2.27 -10.10 -7.83 MgCO3 - Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O - Misenite -40.28 -51.08 -10.81 K8H6(SO4)7 - Nahcolite -5.13 -15.87 -10.74 NaHCO3 - Natron -10.78 -11.60 -0.82 Na2CO3:10H2O - Nesquehonite -5.44 -10.60 -5.17 MgCO3:3H2O - Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O - Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.57 0.33 0.90 KCl - Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O - - ---------------------------------------------- -Beginning of inverse modeling 1 calculations. ---------------------------------------------- - -Using Cl1 standard precision optimization routine. - -Solution 1: Black Sea water - - Input Delta Input+Delta - pH 8.000e+000 + 0.000e+000 = 8.000e+000 - Alkalinity 8.684e-004 + 0.000e+000 = 8.684e-004 - Br 4.401e-004 + 0.000e+000 = 4.401e-004 - C(4) 8.453e-004 + 0.000e+000 = 8.453e-004 - Ca 5.841e-003 + 0.000e+000 = 5.841e-003 - Cl 2.930e-001 + 8.006e-004 = 2.938e-001 - K 4.960e-003 + 1.034e-004 = 5.063e-003 - Mg 2.807e-002 + -7.018e-004 = 2.737e-002 - Na 2.544e-001 + 0.000e+000 = 2.544e-001 - S(6) 1.527e-002 + 7.486e-005 = 1.535e-002 - -Solution 2: Composition during halite precipitation - - Input Delta Input+Delta - pH 5.000e+000 + 0.000e+000 = 5.000e+000 - Alkalinity 7.758e-006 + -1.940e-007 = 7.564e-006 - Br 3.785e-002 + 9.440e-004 = 3.880e-002 - C(4) 7.206e-006 + 1.802e-007 = 7.387e-006 - Ca 0.000e+000 + 0.000e+000 = 0.000e+000 - Cl 6.004e+000 + 1.501e-001 = 6.154e+000 - K 4.578e-001 + -1.144e-002 = 4.464e-001 - Mg 2.354e+000 + 5.884e-002 = 2.413e+000 - Na 2.720e+000 + -4.642e-002 = 2.674e+000 - S(6) 8.986e-001 + -2.247e-002 = 8.761e-001 - -Solution fractions: Minimum Maximum - Solution 1 8.815e+001 8.780e+001 8.815e+001 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O - Calcite -3.827e-002 -3.923e-002 -3.716e-002 CaCO3 - CO2(g) -3.624e-002 -3.906e-002 -3.328e-002 CO2 - Gypsum -4.767e-001 -4.905e-001 -4.609e-001 CaSO4:2H2O - Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl - -Redox mole transfers: - -Sum of residuals (epsilons in documentation): 1.923e+002 -Sum of delta/uncertainty limit: 9.820e+000 -Maximum fractional error in element concentration: 2.500e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Summary of inverse modeling: - - Number of models found: 1 - Number of minimal models found: 1 - Number of infeasible sets of phases saved: 11 - Number of calls to cl1: 29 ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.593 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex17b.out b/phreeqc3-examples/examples_pc/ex17b.out deleted file mode 100644 index b171fa9b..00000000 --- a/phreeqc3-examples/examples_pc/ex17b.out +++ /dev/null @@ -1,3667 +0,0 @@ - Input file: ..\examples\ex17b - Output file: ex17b.out -Database file: ..\database\pitzer.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - PITZER - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - SOLUTION 1 Black Sea water - units mg/L - density 1.014 - pH 8.0 # estimated - Ca 233 - Mg 679 - Na 5820 - K 193 - S(6) 1460 - Cl 10340 - Br 35 - C 1 CO2(g) -3.5 - EQUILIBRIUM_PHASES - CO2(g) -3.5 10 - Calcite 0 0 - Gypsum 0 0 - Anhydrite 0 0 - Glauberite 0 0 - Polyhalite 0 0 - Epsomite 0 0 - Kieserite 0 0 - Hexahydrite 0 0 - Halite 0 0 - Bischofite 0 0 - Carnallite 0 0 - USER_GRAPH Example 17B - -head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite Glauberite Polyhalite - -init false - -axis_scale x_axis 0 100 - -axis_scale y_axis -5 1. 1 - -axis_scale sy_axis -5 10 5 100 - -axis_titles "Concentration factor" "Log(Molality)" "Log(Moles of solid)" - -chart_title "Evaporating Black Sea water" - -start - 10 graph_x 1 / tot("water") - 20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")), log10(tot("Cl")), log10(tot("S")) - 30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5 - 35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5 - 40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5 - 50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5 - 60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5 - 70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5 - 80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S" - 90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")), (tot("Ca")), (tot("Cl")), (tot("S")) - -end - REACTION - H2O -1 - 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03 - INCREMENTAL_REACTIONS true - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Black Sea water - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.401e-004 4.401e-004 - C 8.453e-004 8.453e-004 Equilibrium with CO2(g) - Ca 5.841e-003 5.841e-003 - Cl 2.930e-001 2.930e-001 - K 4.960e-003 4.960e-003 - Mg 2.807e-002 2.807e-002 - Na 2.544e-001 2.544e-001 - S(6) 1.527e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 8.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 31362 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 - Activity of water = 0.990 - Ionic strength = 3.752e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.684e-004 - Total CO2 (mol/kg) = 8.453e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 9 - Gamma iterations = 3 - Osmotic coefficient = 0.89851 - Density of water = 0.99706 - Total H = 1.110132e+002 - Total O = 5.556983e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 - H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 - H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 -Br 4.401e-004 - Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 -C(4) 8.453e-004 - HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 - CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 -Ca 5.841e-003 - Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 -Cl 2.930e-001 - Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 -K 4.960e-003 - K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 -Mg 2.807e-002 - Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) -Na 2.544e-001 - Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 -S(6) 1.527e-002 - SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 - HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.28 -5.51 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.61 -1.78 K2SO4 - Bischofite -8.02 -3.57 4.46 MgCl2:6H2O - Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.25 -14.13 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O - H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 - Nahcolite -3.64 -14.38 -10.74 NaHCO3 - Natron -6.34 -7.16 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O - Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O - Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -1.28 -5.51 -4.22 0.000e+000 0 0.000e+000 -Bischofite -8.02 -3.57 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.309e-013 -Calcite -0.07 -8.48 -8.41 0.000e+000 0 0.000e+000 -Carnallite -11.07 -6.74 4.33 0.000e+000 0 0.000e+000 -Epsomite -2.95 -4.83 -1.88 0.000e+000 0 0.000e+000 -Glauberite -4.41 -9.65 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.93 -5.51 -4.58 0.000e+000 0 0.000e+000 -Halite -3.01 -1.44 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -3.19 -4.82 -1.63 0.000e+000 0 0.000e+000 -Kieserite -4.68 -4.80 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -9.68 -23.43 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.401e-004 4.401e-004 - C 8.453e-004 8.453e-004 - Ca 5.841e-003 5.841e-003 - Cl 2.930e-001 2.930e-001 - K 4.960e-003 4.960e-003 - Mg 2.807e-002 2.807e-002 - Na 2.544e-001 2.544e-001 - S 1.527e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 8.000 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 31362 - Density (g/cm3) = 1.01094 - Volume (L) = 1.00889 - Activity of water = 0.990 - Ionic strength = 3.752e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.684e-004 - Total CO2 (mol/kg) = 8.453e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 13 - Gamma iterations = 5 - Osmotic coefficient = 0.89851 - Density of water = 0.99706 - Total H = 1.110132e+002 - Total O = 5.556983e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 - H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 - H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 -Br 4.401e-004 - Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 -C(4) 8.453e-004 - HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 - CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 -Ca 5.841e-003 - Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 -Cl 2.930e-001 - Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 -K 4.960e-003 - K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 -Mg 2.807e-002 - Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 - MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) -Na 2.544e-001 - Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 -S(6) 1.527e-002 - SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 - HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.28 -5.51 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.61 -1.78 K2SO4 - Bischofite -8.02 -3.57 4.46 MgCl2:6H2O - Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.25 -14.13 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O - H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 - Nahcolite -3.64 -14.38 -10.74 NaHCO3 - Natron -6.34 -7.16 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O - Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O - Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 2. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.600e+001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.78 -5.01 -4.22 0.000e+000 0 0.000e+000 -Bischofite -6.82 -2.36 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.904e-004 -Calcite 0.00 -8.41 -8.41 0.000e+000 3.020e-004 3.020e-004 -Carnallite -9.04 -4.71 4.33 0.000e+000 0 0.000e+000 -Epsomite -2.45 -4.34 -1.88 0.000e+000 0 0.000e+000 -Glauberite -2.91 -8.15 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.45 -5.03 -4.58 0.000e+000 0 0.000e+000 -Halite -2.16 -0.59 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.69 -4.32 -1.63 0.000e+000 0 0.000e+000 -Kieserite -4.14 -4.26 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -7.21 -20.95 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.252e-003 4.401e-004 - C 7.196e-004 2.529e-004 - Ca 1.576e-002 5.539e-003 - Cl 8.339e-001 2.930e-001 - K 1.411e-002 4.960e-003 - Mg 7.987e-002 2.807e-002 - Na 7.238e-001 2.544e-001 - S 4.345e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.844 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 70310 - Density (g/cm3) = 1.03532 - Volume (L) = 0.35861 - Activity of water = 0.972 - Ionic strength = 1.065e+000 - Mass of water (kg) = 3.514e-001 - Total alkalinity (eq/kg) = 7.522e-004 - Total CO2 (mol/kg) = 7.196e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 20 - Gamma iterations = 5 - Osmotic coefficient = 0.91486 - Density of water = 0.99706 - Total H = 3.901324e+001 - Total O = 1.956834e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.457e-006 6.842e-007 -5.836 -6.165 -0.328 -1.97 - H+ 1.634e-008 1.432e-008 -7.787 -7.844 -0.058 0.00 - H2O 5.551e+001 9.722e-001 1.744 -0.012 0.000 18.07 -Br 1.252e-003 - Br- 1.252e-003 7.911e-004 -2.902 -3.102 -0.200 25.75 -C(4) 7.196e-004 - HCO3- 6.720e-004 3.391e-004 -3.173 -3.470 -0.297 27.57 - CO3-2 1.927e-005 1.085e-006 -4.715 -5.965 -1.250 0.69 - MgCO3 1.899e-005 1.899e-005 -4.722 -4.722 0.000 -17.09 - CO2 9.348e-006 1.096e-005 -5.029 -4.960 0.069 30.26 -Ca 1.576e-002 - Ca+2 1.576e-002 3.619e-003 -1.802 -2.441 -0.639 -16.43 -Cl 8.339e-001 - Cl- 8.339e-001 4.997e-001 -0.079 -0.301 -0.222 18.97 -K 1.411e-002 - K+ 1.411e-002 8.942e-003 -1.850 -2.049 -0.198 9.88 -Mg 7.987e-002 - Mg+2 7.985e-002 2.066e-002 -1.098 -1.685 -0.587 -20.14 - MgCO3 1.899e-005 1.899e-005 -4.722 -4.722 0.000 -17.09 - MgOH+ 2.209e-006 2.178e-006 -5.656 -5.662 -0.006 (0) -Na 7.238e-001 - Na+ 7.238e-001 5.131e-001 -0.140 -0.290 -0.149 -0.35 -S(6) 4.345e-002 - SO4-2 4.345e-002 2.722e-003 -1.362 -2.565 -1.203 19.51 - HSO4- 6.080e-009 3.712e-009 -8.216 -8.430 -0.214 41.13 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.78 -5.01 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.89 -6.66 -1.78 K2SO4 - Bischofite -6.82 -2.36 4.46 MgCl2:6H2O - Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.13 -14.01 -10.88 Mg(OH)2 - Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 - Epsomite -2.45 -4.34 -1.88 MgSO4:7H2O - Gaylussite -5.59 -15.01 -9.42 CaNa2(CO3)2:5H2O - Glaserite -7.76 -11.57 -3.80 NaK3(SO4)2 - Glauberite -2.91 -8.15 -5.25 Na2Ca(SO4)2 - Gypsum -0.45 -5.03 -4.58 CaSO4:2H2O - H2O(g) -1.52 -0.01 1.50 H2O - Halite -2.16 -0.59 1.57 NaCl - Hexahydrite -2.69 -4.32 -1.63 MgSO4:6H2O - Kainite -6.44 -6.64 -0.19 KMgClSO4:3H2O - Kalicinite -5.80 -15.86 -10.06 KHCO3 - Kieserite -4.14 -4.26 -0.12 MgSO4:H2O - Labile_S -5.65 -11.32 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.41 -4.30 -0.89 MgSO4:4H2O - Leonite -6.98 -10.96 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.18 -7.65 -7.83 MgCO3 - Mirabilite -2.05 -3.27 -1.21 Na2SO4:10H2O - Misenite -70.60 -81.41 -10.81 K8H6(SO4)7 - Nahcolite -3.36 -14.10 -10.74 NaHCO3 - Natron -5.84 -6.67 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O - Pentahydrite -3.03 -4.31 -1.28 MgSO4:5H2O - Pirssonite -5.74 -14.98 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -7.21 -20.95 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.58 -14.77 -5.19 Ca(OH)2 - Schoenite -6.66 -10.99 -4.33 K2Mg(SO4)2:6H2O - Sylvite -3.25 -2.35 0.90 KCl - Syngenite -4.23 -11.68 -7.45 K2Ca(SO4)2:H2O - Trona -9.28 -20.67 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 3. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.66 -4.89 -4.22 0.000e+000 0 0.000e+000 -Bischofite -6.53 -2.07 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.246e-005 -Calcite 0.00 -8.41 -8.41 3.020e-004 3.365e-004 3.451e-005 -Carnallite -8.57 -4.24 4.33 0.000e+000 0 0.000e+000 -Epsomite -2.35 -4.23 -1.88 0.000e+000 0 0.000e+000 -Glauberite -2.57 -7.81 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.34 -4.92 -4.58 0.000e+000 0 0.000e+000 -Halite -1.96 -0.39 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.58 -4.21 -1.63 0.000e+000 0 0.000e+000 -Kieserite -4.01 -4.13 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -6.65 -20.39 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.575e-003 4.401e-004 - C 6.655e-004 1.859e-004 - Ca 1.970e-002 5.505e-003 - Cl 1.049e+000 2.930e-001 - K 1.775e-002 4.960e-003 - Mg 1.005e-001 2.807e-002 - Na 9.105e-001 2.544e-001 - S 5.466e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.790 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 82662 - Density (g/cm3) = 1.04470 - Volume (L) = 0.28640 - Activity of water = 0.965 - Ionic strength = 1.339e+000 - Mass of water (kg) = 2.794e-001 - Total alkalinity (eq/kg) = 6.991e-004 - Total CO2 (mol/kg) = 6.655e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 15 - Gamma iterations = 5 - Osmotic coefficient = 0.92627 - Density of water = 0.99706 - Total H = 3.101324e+001 - Total O = 1.556817e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.364e-006 5.990e-007 -5.865 -6.223 -0.358 -1.60 - H+ 1.728e-008 1.623e-008 -7.762 -7.790 -0.027 0.00 - H2O 5.551e+001 9.647e-001 1.744 -0.016 0.000 18.07 -Br 1.575e-003 - Br- 1.575e-003 9.876e-004 -2.803 -3.005 -0.203 25.87 -C(4) 6.655e-004 - HCO3- 6.179e-004 2.968e-004 -3.209 -3.528 -0.318 28.17 - MgCO3 1.952e-005 1.952e-005 -4.709 -4.709 0.000 -17.09 - CO3-2 1.914e-005 8.375e-007 -4.718 -6.077 -1.359 1.31 - CO2 8.974e-006 1.096e-005 -5.047 -4.960 0.087 30.26 -Ca 1.970e-002 - Ca+2 1.970e-002 4.686e-003 -1.705 -2.329 -0.624 -16.27 -Cl 1.049e+000 - Cl- 1.049e+000 6.161e-001 0.021 -0.210 -0.231 19.08 -K 1.775e-002 - K+ 1.775e-002 1.112e-002 -1.751 -1.954 -0.203 10.01 -Mg 1.005e-001 - Mg+2 1.005e-001 2.751e-002 -0.998 -1.561 -0.563 -19.97 - MgCO3 1.952e-005 1.952e-005 -4.709 -4.709 0.000 -17.09 - MgOH+ 2.578e-006 2.539e-006 -5.589 -5.595 -0.007 (0) -Na 9.105e-001 - Na+ 9.105e-001 6.539e-001 -0.041 -0.184 -0.144 -0.22 -S(6) 5.466e-002 - SO4-2 5.466e-002 2.769e-003 -1.262 -2.558 -1.295 20.17 - HSO4- 7.203e-009 4.280e-009 -8.143 -8.369 -0.226 41.22 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.66 -4.89 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.69 -6.47 -1.78 K2SO4 - Bischofite -6.53 -2.07 4.46 MgCl2:6H2O - Bloedite -4.76 -7.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.13 -14.01 -10.88 Mg(OH)2 - Burkeite -11.53 -12.30 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2 - Epsomite -2.35 -4.23 -1.88 MgSO4:7H2O - Gaylussite -5.51 -14.93 -9.42 CaNa2(CO3)2:5H2O - Glaserite -7.36 -11.16 -3.80 NaK3(SO4)2 - Glauberite -2.57 -7.81 -5.25 Na2Ca(SO4)2 - Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O - H2O(g) -1.52 -0.02 1.50 H2O - Halite -1.96 -0.39 1.57 NaCl - Hexahydrite -2.58 -4.21 -1.63 MgSO4:6H2O - Kainite -6.14 -6.33 -0.19 KMgClSO4:3H2O - Kalicinite -5.76 -15.82 -10.06 KHCO3 - Kieserite -4.01 -4.13 -0.12 MgSO4:H2O - Labile_S -5.10 -10.77 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.29 -4.18 -0.89 MgSO4:4H2O - Leonite -6.67 -10.65 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.20 -7.64 -7.83 MgCO3 - Mirabilite -1.87 -3.08 -1.21 Na2SO4:10H2O - Misenite -69.47 -80.28 -10.81 K8H6(SO4)7 - Nahcolite -3.31 -14.05 -10.74 NaHCO3 - Natron -5.78 -6.60 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O - Pentahydrite -2.91 -4.20 -1.28 MgSO4:5H2O - Pirssonite -5.65 -14.88 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -6.65 -20.39 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.58 -14.77 -5.19 Ca(OH)2 - Schoenite -6.35 -10.68 -4.33 K2Mg(SO4)2:6H2O - Sylvite -3.06 -2.16 0.90 KCl - Syngenite -3.92 -11.37 -7.45 K2Ca(SO4)2:H2O - Trona -9.14 -20.53 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 4. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.49 -4.72 -4.22 0.000e+000 0 0.000e+000 -Bischofite -6.14 -1.68 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.099e-005 -Calcite 0.00 -8.41 -8.41 3.365e-004 3.696e-004 3.312e-005 -Carnallite -7.93 -3.60 4.33 0.000e+000 0 0.000e+000 -Epsomite -2.20 -4.08 -1.88 0.000e+000 0 0.000e+000 -Glauberite -2.11 -7.36 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.18 -4.76 -4.58 0.000e+000 0 0.000e+000 -Halite -1.70 -0.13 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.43 -4.06 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.83 -3.95 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -5.88 -19.62 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.123e-003 4.401e-004 - C 5.876e-004 1.218e-004 - Ca 2.639e-002 5.472e-003 - Cl 1.414e+000 2.930e-001 - K 2.393e-002 4.960e-003 - Mg 1.354e-001 2.807e-002 - Na 1.227e+000 2.544e-001 - S 7.366e-002 1.527e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.707 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 102616 - Density (g/cm3) = 1.06022 - Volume (L) = 0.21423 - Activity of water = 0.952 - Ionic strength = 1.805e+000 - Mass of water (kg) = 2.073e-001 - Total alkalinity (eq/kg) = 6.226e-004 - Total CO2 (mol/kg) = 5.876e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 16 - Gamma iterations = 5 - Osmotic coefficient = 0.94891 - Density of water = 0.99706 - Total H = 2.301324e+001 - Total O = 1.156801e+001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.227e-006 4.888e-007 -5.911 -6.311 -0.400 -1.00 - H+ 1.834e-008 1.961e-008 -7.737 -7.707 0.029 0.00 - H2O 5.551e+001 9.516e-001 1.744 -0.022 0.000 18.07 -Br 2.123e-003 - Br- 2.123e-003 1.331e-003 -2.673 -2.876 -0.203 26.05 -C(4) 5.876e-004 - HCO3- 5.403e-004 2.422e-004 -3.267 -3.616 -0.348 29.17 - MgCO3 2.035e-005 2.035e-005 -4.691 -4.691 0.000 -17.09 - CO3-2 1.854e-005 5.656e-007 -4.732 -6.248 -1.516 2.27 - CO2 8.374e-006 1.096e-005 -5.077 -4.960 0.117 30.26 -Ca 2.639e-002 - Ca+2 2.639e-002 6.939e-003 -1.578 -2.159 -0.580 -16.03 -Cl 1.414e+000 - Cl- 1.414e+000 8.132e-001 0.150 -0.090 -0.240 19.23 -K 2.393e-002 - K+ 2.393e-002 1.487e-002 -1.621 -1.828 -0.207 10.24 -Mg 1.354e-001 - Mg+2 1.354e-001 4.247e-002 -0.868 -1.372 -0.504 -19.72 - MgCO3 2.035e-005 2.035e-005 -4.691 -4.691 0.000 -17.09 - MgOH+ 3.310e-006 3.199e-006 -5.480 -5.495 -0.015 (0) -Na 1.227e+000 - Na+ 1.227e+000 9.120e-001 0.089 -0.040 -0.129 -0.00 -S(6) 7.366e-002 - SO4-2 7.366e-002 2.760e-003 -1.133 -2.559 -1.426 21.15 - HSO4- 9.000e-009 5.156e-009 -8.046 -8.288 -0.242 41.36 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.49 -4.72 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.44 -6.21 -1.78 K2SO4 - Bischofite -6.14 -1.68 4.46 MgCl2:6H2O - Bloedite -4.31 -6.66 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.11 -13.99 -10.88 Mg(OH)2 - Burkeite -10.83 -11.61 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -7.93 -3.60 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2 - Epsomite -2.20 -4.08 -1.88 MgSO4:7H2O - Gaylussite -5.42 -14.84 -9.42 CaNa2(CO3)2:5H2O - Glaserite -6.84 -10.64 -3.80 NaK3(SO4)2 - Glauberite -2.11 -7.36 -5.25 Na2Ca(SO4)2 - Gypsum -0.18 -4.76 -4.58 CaSO4:2H2O - H2O(g) -1.52 -0.02 1.50 H2O - Halite -1.70 -0.13 1.57 NaCl - Hexahydrite -2.43 -4.06 -1.63 MgSO4:6H2O - Kainite -5.72 -5.91 -0.19 KMgClSO4:3H2O - Kalicinite -5.72 -15.78 -10.06 KHCO3 - Kieserite -3.83 -3.95 -0.12 MgSO4:H2O - Labile_S -4.37 -10.04 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.13 -4.02 -0.89 MgSO4:4H2O - Leonite -6.25 -10.23 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.21 -7.62 -7.83 MgCO3 - Mirabilite -1.64 -2.85 -1.21 Na2SO4:10H2O - Misenite -67.98 -78.78 -10.81 K8H6(SO4)7 - Nahcolite -3.25 -13.99 -10.74 NaHCO3 - Natron -5.72 -6.54 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O - Pentahydrite -2.75 -4.04 -1.28 MgSO4:5H2O - Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -5.88 -19.62 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.59 -14.78 -5.19 Ca(OH)2 - Schoenite -5.95 -10.28 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.82 -1.92 0.90 KCl - Syngenite -3.51 -10.95 -7.45 K2Ca(SO4)2:H2O - Trona -8.98 -20.37 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 5. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.29 -4.51 -4.22 0.000e+000 0 0.000e+000 -Bischofite -5.51 -1.05 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.634e-005 -Calcite -0.00 -8.41 -8.41 3.696e-004 3.974e-004 2.773e-005 -Carnallite -6.93 -2.60 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.99 -3.87 -1.88 0.000e+000 0 0.000e+000 -Glauberite -1.49 -6.74 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 0.000e+000 7.537e-004 7.537e-004 -Halite -1.29 0.28 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.20 -3.84 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.54 -3.66 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -4.85 -18.59 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.255e-003 4.401e-004 - C 5.010e-004 6.774e-005 - Ca 3.469e-002 4.690e-003 - Cl 2.167e+000 2.930e-001 - K 3.668e-002 4.960e-003 - Mg 2.076e-001 2.807e-002 - Na 1.881e+000 2.544e-001 - S 1.074e-001 1.452e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.588 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 148315 - Density (g/cm3) = 1.09026 - Volume (L) = 0.14206 - Activity of water = 0.923 - Ionic strength = 2.744e+000 - Mass of water (kg) = 1.352e-001 - Total alkalinity (eq/kg) = 5.444e-004 - Total CO2 (mol/kg) = 5.010e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 18 - Gamma iterations = 5 - Osmotic coefficient = 1.00525 - Density of water = 0.99706 - Total H = 1.501023e+001 - Total O = 7.563354e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.053e-006 3.598e-007 -5.978 -6.444 -0.466 0.14 - H+ 1.788e-008 2.584e-008 -7.748 -7.588 0.160 0.00 - H2O 5.551e+001 9.228e-001 1.744 -0.035 0.000 18.07 -Br 3.255e-003 - Br- 3.255e-003 2.101e-003 -2.487 -2.677 -0.190 26.34 -C(4) 5.010e-004 - HCO3- 4.499e-004 1.783e-004 -3.347 -3.749 -0.402 31.13 - MgCO3 2.549e-005 2.549e-005 -4.594 -4.594 0.000 -17.09 - CO3-2 1.836e-005 3.159e-007 -4.736 -6.500 -1.764 3.96 - CO2 7.285e-006 1.096e-005 -5.138 -4.960 0.177 30.26 -Ca 3.469e-002 - Ca+2 3.469e-002 1.242e-002 -1.460 -1.906 -0.446 -15.60 -Cl 2.167e+000 - Cl- 2.167e+000 1.231e+000 0.336 0.090 -0.246 19.49 -K 3.668e-002 - K+ 3.668e-002 2.315e-002 -1.436 -1.636 -0.200 10.68 -Mg 2.076e-001 - Mg+2 2.076e-001 9.521e-002 -0.683 -1.021 -0.338 -19.25 - MgCO3 2.549e-005 2.549e-005 -4.594 -4.594 0.000 -17.09 - MgOH+ 5.809e-006 5.278e-006 -5.236 -5.278 -0.042 (0) -Na 1.881e+000 - Na+ 1.881e+000 1.550e+000 0.274 0.190 -0.084 0.37 -S(6) 1.074e-001 - SO4-2 1.074e-001 2.484e-003 -0.969 -2.605 -1.636 22.78 - HSO4- 1.130e-008 6.115e-009 -7.947 -8.214 -0.267 41.57 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.29 -4.51 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.10 -5.88 -1.78 K2SO4 - Bischofite -5.51 -1.05 4.46 MgCl2:6H2O - Bloedite -3.64 -5.99 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.03 -13.91 -10.88 Mg(OH)2 - Burkeite -9.80 -10.57 -0.77 Na6CO3(SO4)2 - Calcite -0.00 -8.41 -8.41 CaCO3 - Carnallite -6.93 -2.60 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.16 -15.93 -17.08 CaMg(CO3)2 - Epsomite -1.99 -3.87 -1.88 MgSO4:7H2O - Gaylussite -5.28 -14.70 -9.42 CaNa2(CO3)2:5H2O - Glaserite -6.12 -9.93 -3.80 NaK3(SO4)2 - Glauberite -1.49 -6.74 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.54 -0.03 1.50 H2O - Halite -1.29 0.28 1.57 NaCl - Hexahydrite -2.20 -3.84 -1.63 MgSO4:6H2O - Kainite -5.08 -5.28 -0.19 KMgClSO4:3H2O - Kalicinite -5.67 -15.72 -10.06 KHCO3 - Kieserite -3.54 -3.66 -0.12 MgSO4:H2O - Labile_S -3.36 -9.03 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.88 -3.77 -0.89 MgSO4:4H2O - Leonite -5.66 -9.64 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.31 -7.52 -7.83 MgCO3 - Mirabilite -1.36 -2.57 -1.21 Na2SO4:10H2O - Misenite -66.04 -76.84 -10.81 K8H6(SO4)7 - Nahcolite -3.16 -13.90 -10.74 NaHCO3 - Natron -5.64 -6.47 -0.82 Na2CO3:10H2O - Nesquehonite -2.46 -7.63 -5.17 MgCO3:3H2O - Pentahydrite -2.52 -3.80 -1.28 MgSO4:5H2O - Pirssonite -5.36 -14.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.85 -18.59 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.60 -14.79 -5.19 Ca(OH)2 - Schoenite -5.38 -9.71 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.45 -1.55 0.90 KCl - Syngenite -2.97 -10.42 -7.45 K2Ca(SO4)2:H2O - Trona -8.70 -20.09 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 6. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.27 -4.50 -4.22 0.000e+000 0 0.000e+000 -Bischofite -5.27 -0.82 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.552e-006 -Calcite 0.00 -8.41 -8.41 3.974e-004 4.015e-004 4.116e-006 -Carnallite -6.56 -2.23 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.92 -3.81 -1.88 0.000e+000 0 0.000e+000 -Glauberite -1.34 -6.59 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 7.537e-004 1.574e-003 8.205e-004 -Halite -1.14 0.43 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.13 -3.76 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.43 -3.56 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -4.63 -18.37 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.756e-003 4.401e-004 - C 5.042e-004 5.907e-005 - Ca 3.299e-002 3.865e-003 - Cl 2.501e+000 2.930e-001 - K 4.233e-002 4.960e-003 - Mg 2.396e-001 2.807e-002 - Na 2.171e+000 2.544e-001 - S 1.169e-001 1.370e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.566 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 174022 - Density (g/cm3) = 1.10241 - Volume (L) = 0.12397 - Activity of water = 0.909 - Ionic strength = 3.138e+000 - Mass of water (kg) = 1.172e-001 - Total alkalinity (eq/kg) = 5.580e-004 - Total CO2 (mol/kg) = 5.042e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 16 - Gamma iterations = 5 - Osmotic coefficient = 1.03297 - Density of water = 0.99706 - Total H = 1.300694e+001 - Total O = 6.558410e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.038e-006 3.370e-007 -5.984 -6.472 -0.488 0.61 - H+ 1.632e-008 2.719e-008 -7.787 -7.566 0.222 0.00 - H2O 5.551e+001 9.093e-001 1.744 -0.041 0.000 18.07 -Br 3.756e-003 - Br- 3.756e-003 2.474e-003 -2.425 -2.607 -0.181 26.45 -C(4) 5.042e-004 - HCO3- 4.455e-004 1.670e-004 -3.351 -3.777 -0.426 31.93 - MgCO3 3.187e-005 3.187e-005 -4.497 -4.497 0.000 -17.09 - CO3-2 1.995e-005 2.813e-007 -4.700 -6.551 -1.851 4.61 - CO2 6.870e-006 1.096e-005 -5.163 -4.960 0.203 30.26 -Ca 3.299e-002 - Ca+2 3.299e-002 1.395e-002 -1.482 -1.855 -0.374 -15.43 -Cl 2.501e+000 - Cl- 2.501e+000 1.423e+000 0.398 0.153 -0.245 19.58 -K 4.233e-002 - K+ 4.233e-002 2.713e-002 -1.373 -1.567 -0.193 10.86 -Mg 2.396e-001 - Mg+2 2.395e-001 1.337e-001 -0.621 -0.874 -0.253 -19.06 - MgCO3 3.187e-005 3.187e-005 -4.497 -4.497 0.000 -17.09 - MgOH+ 7.847e-006 6.943e-006 -5.105 -5.158 -0.053 (0) -Na 2.171e+000 - Na+ 2.171e+000 1.889e+000 0.337 0.276 -0.060 0.51 -S(6) 1.169e-001 - SO4-2 1.169e-001 2.277e-003 -0.932 -2.643 -1.710 23.38 - HSO4- 1.113e-008 5.898e-009 -7.953 -8.229 -0.276 41.65 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.27 -4.50 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.00 -5.78 -1.78 K2SO4 - Bischofite -5.27 -0.82 4.46 MgCl2:6H2O - Bloedite -3.42 -5.77 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.94 -13.82 -10.88 Mg(OH)2 - Burkeite -9.41 -10.18 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -6.56 -2.23 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.25 -15.83 -17.08 CaMg(CO3)2 - Epsomite -1.92 -3.81 -1.88 MgSO4:7H2O - Gaylussite -5.19 -14.61 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.91 -9.71 -3.80 NaK3(SO4)2 - Glauberite -1.34 -6.59 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.54 -0.04 1.50 H2O - Halite -1.14 0.43 1.57 NaCl - Hexahydrite -2.13 -3.76 -1.63 MgSO4:6H2O - Kainite -4.86 -5.05 -0.19 KMgClSO4:3H2O - Kalicinite -5.63 -15.68 -10.06 KHCO3 - Kieserite -3.43 -3.56 -0.12 MgSO4:H2O - Labile_S -3.09 -8.76 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.79 -3.68 -0.89 MgSO4:4H2O - Leonite -5.48 -9.46 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.41 -7.42 -7.83 MgCO3 - Mirabilite -1.29 -2.50 -1.21 Na2SO4:10H2O - Misenite -65.62 -76.43 -10.81 K8H6(SO4)7 - Nahcolite -3.10 -13.84 -10.74 NaHCO3 - Natron -5.59 -6.41 -0.82 Na2CO3:10H2O - Nesquehonite -2.38 -7.55 -5.17 MgCO3:3H2O - Pentahydrite -2.44 -3.72 -1.28 MgSO4:5H2O - Pirssonite -5.25 -14.49 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.63 -18.37 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.61 -14.80 -5.19 Ca(OH)2 - Schoenite -5.21 -9.54 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.31 -1.41 0.90 KCl - Syngenite -2.87 -10.32 -7.45 K2Ca(SO4)2:H2O - Trona -8.54 -19.92 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 7. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.25 -4.48 -4.22 0.000e+000 0 0.000e+000 -Bischofite -4.98 -0.52 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.536e-006 -Calcite 0.00 -8.41 -8.41 4.015e-004 4.053e-004 3.781e-006 -Carnallite -6.11 -1.78 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.84 -3.72 -1.88 0.000e+000 0 0.000e+000 -Glauberite -1.16 -6.40 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 1.574e-003 2.447e-003 8.727e-004 -Halite -0.96 0.61 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -2.04 -3.67 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.30 -3.42 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -4.34 -18.08 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.440e-003 4.401e-004 - C 5.121e-004 5.076e-005 - Ca 3.016e-002 2.989e-003 - Cl 2.957e+000 2.930e-001 - K 5.004e-002 4.960e-003 - Mg 2.832e-001 2.807e-002 - Na 2.566e+000 2.544e-001 - S 1.294e-001 1.282e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.537 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 218831 - Density (g/cm3) = 1.11845 - Volume (L) = 0.10590 - Activity of water = 0.890 - Ionic strength = 3.674e+000 - Mass of water (kg) = 9.912e-002 - Total alkalinity (eq/kg) = 5.833e-004 - Total CO2 (mol/kg) = 5.121e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 17 - Gamma iterations = 5 - Osmotic coefficient = 1.07237 - Density of water = 0.99706 - Total H = 1.100345e+001 - Total O = 5.553153e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.014e-006 3.087e-007 -5.994 -6.510 -0.517 1.23 - H+ 1.429e-008 2.905e-008 -7.845 -7.537 0.308 0.00 - H2O 5.551e+001 8.902e-001 1.744 -0.051 0.000 18.07 -Br 4.440e-003 - Br- 4.440e-003 3.019e-003 -2.353 -2.520 -0.168 26.59 -C(4) 5.121e-004 - HCO3- 4.409e-004 1.530e-004 -3.356 -3.815 -0.460 33.02 - MgCO3 4.296e-005 4.296e-005 -4.367 -4.367 0.000 -17.09 - CO3-2 2.185e-005 2.411e-007 -4.661 -6.618 -1.957 5.45 - CO2 6.345e-006 1.096e-005 -5.198 -4.960 0.237 30.26 -Ca 3.016e-002 - Ca+2 3.016e-002 1.627e-002 -1.521 -1.789 -0.268 -15.20 -Cl 2.957e+000 - Cl- 2.957e+000 1.693e+000 0.471 0.229 -0.242 19.69 -K 5.004e-002 - K+ 5.004e-002 3.292e-002 -1.301 -1.483 -0.182 11.10 -Mg 2.832e-001 - Mg+2 2.831e-001 2.102e-001 -0.548 -0.677 -0.129 -18.81 - MgCO3 4.296e-005 4.296e-005 -4.367 -4.367 0.000 -17.09 - MgOH+ 1.176e-005 1.000e-005 -4.930 -5.000 -0.070 (0) -Na 2.566e+000 - Na+ 2.566e+000 2.421e+000 0.409 0.384 -0.025 0.70 -S(6) 1.294e-001 - SO4-2 1.294e-001 2.037e-003 -0.888 -2.691 -1.803 24.13 - HSO4- 1.094e-008 5.638e-009 -7.961 -8.249 -0.288 41.74 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.25 -4.48 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.88 -5.66 -1.78 K2SO4 - Bischofite -4.98 -0.52 4.46 MgCl2:6H2O - Bloedite -3.15 -5.49 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.82 -13.70 -10.88 Mg(OH)2 - Burkeite -8.92 -9.70 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -6.11 -1.78 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.38 -15.70 -17.08 CaMg(CO3)2 - Epsomite -1.84 -3.72 -1.88 MgSO4:7H2O - Gaylussite -5.09 -14.51 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.64 -9.45 -3.80 NaK3(SO4)2 - Glauberite -1.16 -6.40 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.55 -0.05 1.50 H2O - Halite -0.96 0.61 1.57 NaCl - Hexahydrite -2.04 -3.67 -1.63 MgSO4:6H2O - Kainite -4.58 -4.77 -0.19 KMgClSO4:3H2O - Kalicinite -5.58 -15.64 -10.06 KHCO3 - Kieserite -3.30 -3.42 -0.12 MgSO4:H2O - Labile_S -2.75 -8.43 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.68 -3.57 -0.89 MgSO4:4H2O - Leonite -5.25 -9.23 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.54 -7.29 -7.83 MgCO3 - Mirabilite -1.21 -2.43 -1.21 Na2SO4:10H2O - Misenite -65.11 -75.92 -10.81 K8H6(SO4)7 - Nahcolite -3.03 -13.77 -10.74 NaHCO3 - Natron -5.53 -6.35 -0.82 Na2CO3:10H2O - Nesquehonite -2.28 -7.45 -5.17 MgCO3:3H2O - Pentahydrite -2.34 -3.62 -1.28 MgSO4:5H2O - Pirssonite -5.12 -14.36 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.34 -18.08 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.62 -14.81 -5.19 Ca(OH)2 - Schoenite -5.00 -9.33 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.15 -1.25 0.90 KCl - Syngenite -2.74 -10.19 -7.45 K2Ca(SO4)2:H2O - Trona -8.34 -19.72 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 8. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.23 -4.45 -4.22 0.000e+000 0 0.000e+000 -Bischofite -4.60 -0.14 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.501e-006 -Calcite 0.00 -8.41 -8.41 4.053e-004 4.082e-004 2.944e-006 -Carnallite -5.52 -1.19 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.73 -3.61 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.91 -6.15 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 2.447e-003 3.361e-003 9.141e-004 -Halite -0.72 0.85 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -1.91 -3.54 -1.63 0.000e+000 0 0.000e+000 -Kieserite -3.10 -3.22 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -3.95 -17.69 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 5.429e-003 4.401e-004 - C 5.343e-004 4.331e-005 - Ca 2.556e-002 2.072e-003 - Cl 3.615e+000 2.930e-001 - K 6.118e-002 4.960e-003 - Mg 3.462e-001 2.807e-002 - Na 3.138e+000 2.544e-001 - S 1.469e-001 1.191e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.498 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 286245 - Density (g/cm3) = 1.14064 - Volume (L) = 0.08786 - Activity of water = 0.861 - Ionic strength = 4.447e+000 - Mass of water (kg) = 8.107e-002 - Total alkalinity (eq/kg) = 6.405e-004 - Total CO2 (mol/kg) = 5.343e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 17 - Gamma iterations = 5 - Osmotic coefficient = 1.13202 - Density of water = 0.99706 - Total H = 8.999797e+000 - Total O = 4.547651e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 9.779e-007 2.728e-007 -6.010 -6.564 -0.554 2.11 - H+ 1.163e-008 3.180e-008 -7.935 -7.498 0.437 0.00 - H2O 5.551e+001 8.610e-001 1.744 -0.065 0.000 18.07 -Br 5.429e-003 - Br- 5.429e-003 3.891e-003 -2.265 -2.410 -0.145 26.77 -C(4) 5.343e-004 - HCO3- 4.386e-004 1.352e-004 -3.358 -3.869 -0.511 34.56 - MgCO3 6.590e-005 6.590e-005 -4.181 -4.181 0.000 -17.09 - CO3-2 2.411e-005 1.947e-007 -4.618 -6.711 -2.093 6.59 - CO2 5.658e-006 1.096e-005 -5.247 -4.960 0.287 30.26 -Ca 2.556e-002 - Ca+2 2.556e-002 2.016e-002 -1.592 -1.696 -0.103 -14.89 -Cl 3.615e+000 - Cl- 3.615e+000 2.104e+000 0.558 0.323 -0.235 19.84 -K 6.118e-002 - K+ 6.118e-002 4.214e-002 -1.213 -1.375 -0.162 11.44 -Mg 3.462e-001 - Mg+2 3.462e-001 3.995e-001 -0.461 -0.399 0.062 -18.46 - MgCO3 6.590e-005 6.590e-005 -4.181 -4.181 0.000 -17.09 - MgOH+ 2.096e-005 1.679e-005 -4.679 -4.775 -0.096 (0) -Na 3.138e+000 - Na+ 3.138e+000 3.366e+000 0.497 0.527 0.031 0.95 -S(6) 1.469e-001 - SO4-2 1.469e-001 1.758e-003 -0.833 -2.755 -1.922 25.12 - HSO4- 1.073e-008 5.326e-009 -7.970 -8.274 -0.304 41.85 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.23 -4.45 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.73 -5.51 -1.78 K2SO4 - Bischofite -4.60 -0.14 4.46 MgCl2:6H2O - Bloedite -2.77 -5.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.65 -13.53 -10.88 Mg(OH)2 - Burkeite -8.29 -9.06 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -5.52 -1.19 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.57 -15.52 -17.08 CaMg(CO3)2 - Epsomite -1.73 -3.61 -1.88 MgSO4:7H2O - Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2 - Glauberite -0.91 -6.15 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.57 -0.06 1.50 H2O - Halite -0.72 0.85 1.57 NaCl - Hexahydrite -1.91 -3.54 -1.63 MgSO4:6H2O - Kainite -4.21 -4.40 -0.19 KMgClSO4:3H2O - Kalicinite -5.53 -15.58 -10.06 KHCO3 - Kieserite -3.10 -3.22 -0.12 MgSO4:H2O - Labile_S -2.31 -7.98 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.53 -3.41 -0.89 MgSO4:4H2O - Leonite -4.94 -8.92 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.72 -7.11 -7.83 MgCO3 - Mirabilite -1.14 -2.35 -1.21 Na2SO4:10H2O - Misenite -64.47 -75.27 -10.81 K8H6(SO4)7 - Nahcolite -2.94 -13.68 -10.74 NaHCO3 - Natron -5.48 -6.31 -0.82 Na2CO3:10H2O - Nesquehonite -2.14 -7.30 -5.17 MgCO3:3H2O - Pentahydrite -2.19 -3.48 -1.28 MgSO4:5H2O - Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -3.95 -17.69 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.63 -14.82 -5.19 Ca(OH)2 - Schoenite -4.72 -9.05 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.95 -1.05 0.90 KCl - Syngenite -2.57 -10.02 -7.45 K2Ca(SO4)2:H2O - Trona -8.08 -19.47 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 9. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.17 -4.40 -4.22 0.000e+000 0 0.000e+000 -Bischofite -4.07 0.39 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.598e-006 -Calcite 0.00 -8.41 -8.41 4.082e-004 4.086e-004 3.617e-007 -Carnallite -4.72 -0.39 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.56 -3.44 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.53 -5.78 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.00 -4.58 -4.58 3.361e-003 4.268e-003 9.065e-004 -Halite -0.39 1.18 1.57 0.000e+000 0 0.000e+000 -Hexahydrite -1.72 -3.35 -1.63 0.000e+000 0 0.000e+000 -Kieserite -2.78 -2.90 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -3.34 -17.09 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 6.984e-003 4.401e-004 - C 6.086e-004 3.835e-005 - Ca 1.849e-002 1.165e-003 - Cl 4.650e+000 2.930e-001 - K 7.870e-002 4.960e-003 - Mg 4.454e-001 2.807e-002 - Na 4.036e+000 2.544e-001 - S 1.746e-001 1.100e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.441 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 360816 - Density (g/cm3) = 1.17346 - Volume (L) = 0.06986 - Activity of water = 0.812 - Ionic strength = 5.663e+000 - Mass of water (kg) = 6.302e-002 - Total alkalinity (eq/kg) = 8.125e-004 - Total CO2 (mol/kg) = 6.086e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 - Iterations = 20 - Gamma iterations = 6 - Osmotic coefficient = 1.23104 - Density of water = 0.99706 - Total H = 6.996171e+000 - Total O = 3.542201e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 9.202e-007 2.256e-007 -6.036 -6.647 -0.611 3.47 - H+ 8.191e-009 3.624e-008 -8.087 -7.441 0.646 0.00 - H2O 5.551e+001 8.116e-001 1.744 -0.091 0.000 18.07 -Br 6.984e-003 - Br- 6.984e-003 5.501e-003 -2.156 -2.260 -0.104 27.02 -C(4) 6.086e-004 - HCO3- 4.476e-004 1.118e-004 -3.349 -3.952 -0.602 36.97 - MgCO3 1.296e-004 1.296e-004 -3.887 -3.887 0.000 -17.09 - CO3-2 2.663e-005 1.413e-007 -4.575 -6.850 -2.275 8.28 - CO2 4.728e-006 1.096e-005 -5.325 -4.960 0.365 30.26 -Ca 1.849e-002 - Ca+2 1.849e-002 2.778e-002 -1.733 -1.556 0.177 -14.41 -Cl 4.650e+000 - Cl- 4.650e+000 2.806e+000 0.667 0.448 -0.219 20.04 -K 7.870e-002 - K+ 7.870e-002 5.905e-002 -1.104 -1.229 -0.125 11.98 -Mg 4.454e-001 - Mg+2 4.452e-001 1.083e+000 -0.351 0.035 0.386 -17.92 - MgCO3 1.296e-004 1.296e-004 -3.887 -3.887 0.000 -17.09 - MgOH+ 5.153e-005 3.764e-005 -4.288 -4.424 -0.136 (0) -Na 4.036e+000 - Na+ 4.036e+000 5.415e+000 0.606 0.734 0.128 1.32 -S(6) 1.746e-001 - SO4-2 1.746e-001 1.436e-003 -0.758 -2.843 -2.085 26.51 - HSO4- 1.061e-008 4.957e-009 -7.974 -8.305 -0.330 42.00 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.17 -4.40 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.52 -5.30 -1.78 K2SO4 - Bischofite -4.07 0.39 4.46 MgCl2:6H2O - Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.38 -13.26 -10.88 Mg(OH)2 - Burkeite -7.36 -8.13 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 1.86 -15.22 -17.08 CaMg(CO3)2 - Epsomite -1.56 -3.44 -1.88 MgSO4:7H2O - Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O - Glaserite -4.84 -8.64 -3.80 NaK3(SO4)2 - Glauberite -0.53 -5.78 -5.25 Na2Ca(SO4)2 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.59 -0.09 1.50 H2O - Halite -0.39 1.18 1.57 NaCl - Hexahydrite -1.72 -3.35 -1.63 MgSO4:6H2O - Kainite -3.67 -3.86 -0.19 KMgClSO4:3H2O - Kalicinite -5.46 -15.52 -10.06 KHCO3 - Kieserite -2.78 -2.90 -0.12 MgSO4:H2O - Labile_S -1.66 -7.33 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.28 -3.17 -0.89 MgSO4:4H2O - Leonite -4.49 -8.47 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.02 -6.82 -7.83 MgCO3 - Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O - Misenite -63.57 -74.38 -10.81 K8H6(SO4)7 - Nahcolite -2.82 -13.56 -10.74 NaHCO3 - Natron -5.46 -6.29 -0.82 Na2CO3:10H2O - Nesquehonite -1.92 -7.09 -5.17 MgCO3:3H2O - Pentahydrite -1.98 -3.26 -1.28 MgSO4:5H2O - Pirssonite -4.74 -13.97 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -3.34 -17.09 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.66 -14.85 -5.19 Ca(OH)2 - Schoenite -4.32 -8.65 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.68 -0.78 0.90 KCl - Syngenite -2.34 -9.79 -7.45 K2Ca(SO4)2:H2O - Trona -7.74 -19.12 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 10. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.09 -4.32 -4.22 0.000e+000 0 0.000e+000 -Bischofite -3.42 1.03 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 5.362e-006 -Calcite 0.00 -8.41 -8.41 4.086e-004 4.004e-004 -8.136e-006 -Carnallite -3.74 0.59 4.33 0.000e+000 0 0.000e+000 -Epsomite -1.31 -3.19 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.02 -5.27 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 4.268e-003 4.966e-003 6.990e-004 -Halite 0.00 1.57 1.57 0.000e+000 2.327e-002 2.327e-002 -Hexahydrite -1.42 -3.06 -1.63 0.000e+000 0 0.000e+000 -Kieserite -2.28 -2.40 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -2.40 -16.14 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 9.785e-003 4.401e-004 - C 9.143e-004 4.113e-005 - Ca 1.054e-002 4.743e-004 - Cl 5.998e+000 2.698e-001 - K 1.103e-001 4.960e-003 - Mg 6.241e-001 2.807e-002 - Na 5.138e+000 2.311e-001 - S 2.291e-001 1.030e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.384 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 467460 - Density (g/cm3) = 1.21428 - Volume (L) = 0.05142 - Activity of water = 0.741 - Ionic strength = 7.354e+000 - Mass of water (kg) = 4.498e-002 - Total alkalinity (eq/kg) = 1.500e-003 - Total CO2 (mol/kg) = 9.143e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39 - Iterations = 20 - Gamma iterations = 6 - Osmotic coefficient = 1.37578 - Density of water = 0.99706 - Total H = 4.993375e+000 - Total O = 2.538021e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 9.013e-007 1.806e-007 -6.045 -6.743 -0.698 5.32 - H+ 4.812e-009 4.131e-008 -8.318 -7.384 0.934 0.00 - H2O 5.551e+001 7.405e-001 1.744 -0.130 0.000 18.07 -Br 9.785e-003 - Br- 9.785e-003 8.930e-003 -2.009 -2.049 -0.040 27.34 -C(4) 9.143e-004 - HCO3- 5.083e-004 8.949e-005 -3.294 -4.048 -0.754 40.28 - MgCO3 3.704e-004 3.704e-004 -3.431 -3.431 0.000 -17.09 - CO3-2 3.187e-005 9.918e-008 -4.497 -7.004 -2.507 10.45 - CO2 3.709e-006 1.096e-005 -5.431 -4.960 0.471 30.26 -Ca 1.054e-002 - Ca+2 1.054e-002 3.957e-002 -1.977 -1.403 0.574 -13.75 -Cl 5.998e+000 - Cl- 5.998e+000 3.852e+000 0.778 0.586 -0.192 20.28 -K 1.103e-001 - K+ 1.103e-001 9.444e-002 -0.958 -1.025 -0.067 12.72 -Mg 6.241e-001 - Mg+2 6.235e-001 4.407e+000 -0.205 0.644 0.849 -17.19 - MgCO3 3.704e-004 3.704e-004 -3.431 -3.431 0.000 -17.09 - MgOH+ 1.864e-004 1.226e-004 -3.730 -3.911 -0.182 (0) -Na 5.138e+000 - Na+ 5.138e+000 9.646e+000 0.711 0.984 0.274 1.80 -S(6) 2.291e-001 - SO4-2 2.291e-001 1.211e-003 -0.640 -2.917 -2.277 28.20 - HSO4- 1.093e-008 4.766e-009 -7.961 -8.322 -0.360 42.17 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.09 -4.32 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.19 -4.97 -1.78 K2SO4 - Bischofite -3.42 1.03 4.46 MgCl2:6H2O - Bloedite -1.40 -3.74 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.96 -12.84 -10.88 Mg(OH)2 - Burkeite -6.16 -6.93 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -3.74 0.59 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 2.32 -14.77 -17.08 CaMg(CO3)2 - Epsomite -1.31 -3.19 -1.88 MgSO4:7H2O - Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O - Glaserite -4.12 -7.92 -3.80 NaK3(SO4)2 - Glauberite -0.02 -5.27 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.63 -0.13 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -1.42 -3.06 -1.63 MgSO4:6H2O - Kainite -2.91 -3.10 -0.19 KMgClSO4:3H2O - Kalicinite -5.35 -15.41 -10.06 KHCO3 - Kieserite -2.28 -2.40 -0.12 MgSO4:H2O - Labile_S -0.80 -6.48 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.91 -2.79 -0.89 MgSO4:4H2O - Leonite -3.78 -7.76 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.47 -6.36 -7.83 MgCO3 - Mirabilite -1.04 -2.25 -1.21 Na2SO4:10H2O - Misenite -62.11 -72.92 -10.81 K8H6(SO4)7 - Nahcolite -2.66 -13.40 -10.74 NaHCO3 - Natron -5.51 -6.34 -0.82 Na2CO3:10H2O - Nesquehonite -1.58 -6.75 -5.17 MgCO3:3H2O - Pentahydrite -1.64 -2.93 -1.28 MgSO4:5H2O - Pirssonite -4.47 -13.70 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -2.40 -16.14 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.70 -14.89 -5.19 Ca(OH)2 - Schoenite -3.69 -8.02 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.34 -0.44 0.90 KCl - Syngenite -1.97 -9.42 -7.45 K2Ca(SO4)2:H2O - Trona -7.31 -18.70 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 11. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.08 -4.31 -4.22 0.000e+000 0 0.000e+000 -Bischofite -3.11 1.34 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.270e-006 -Calcite 0.00 -8.41 -8.41 4.004e-004 3.970e-004 -3.400e-006 -Carnallite -3.17 1.16 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.99 -2.87 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.00 -5.25 -5.25 0.000e+000 2.034e-003 2.034e-003 -Gypsum 0.00 -4.58 -4.58 4.966e-003 3.182e-003 -1.784e-003 -Halite 0.00 1.57 1.57 2.327e-002 1.303e-001 1.071e-001 -Hexahydrite -1.10 -2.73 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.93 -2.05 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -1.50 -15.25 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.628e-002 4.401e-004 - C 1.489e-003 4.026e-005 - Ca 8.447e-003 2.283e-004 - Cl 6.020e+000 1.627e-001 - K 1.835e-001 4.960e-003 - Mg 1.039e+000 2.807e-002 - Na 4.438e+000 1.200e-001 - S 2.968e-001 8.022e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.400 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 485121 - Density (g/cm3) = 1.22168 - Volume (L) = 0.03091 - Activity of water = 0.731 - Ionic strength = 8.015e+000 - Mass of water (kg) = 2.703e-002 - Total alkalinity (eq/kg) = 2.748e-003 - Total CO2 (mol/kg) = 1.489e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62 - Iterations = 22 - Gamma iterations = 6 - Osmotic coefficient = 1.45089 - Density of water = 0.99706 - Total H = 3.000512e+000 - Total O = 1.532459e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.275e-006 1.848e-007 -5.895 -6.733 -0.839 6.02 - H+ 4.083e-009 3.983e-008 -8.389 -7.400 0.989 0.00 - H2O 5.551e+001 7.307e-001 1.744 -0.136 0.000 18.07 -Br 1.628e-002 - Br- 1.628e-002 1.609e-002 -1.788 -1.794 -0.005 27.45 -C(4) 1.489e-003 - MgCO3 8.205e-004 8.205e-004 -3.086 -3.086 0.000 -17.09 - HCO3- 5.998e-004 9.159e-005 -3.222 -4.038 -0.816 41.55 - CO3-2 6.550e-005 1.053e-007 -4.184 -6.978 -2.794 11.26 - CO2 3.528e-006 1.096e-005 -5.453 -4.960 0.492 30.26 -Ca 8.447e-003 - Ca+2 8.447e-003 3.727e-002 -2.073 -1.429 0.645 -13.51 -Cl 6.020e+000 - Cl- 6.020e+000 3.970e+000 0.780 0.599 -0.181 20.37 -K 1.835e-001 - K+ 1.835e-001 1.655e-001 -0.736 -0.781 -0.045 13.00 -Mg 1.039e+000 - Mg+2 1.037e+000 9.196e+000 0.016 0.964 0.948 -16.90 - MgCO3 8.205e-004 8.205e-004 -3.086 -3.086 0.000 -17.09 - MgOH+ 3.749e-004 2.619e-004 -3.426 -3.582 -0.156 (0) -Na 4.438e+000 - Na+ 4.438e+000 9.358e+000 0.647 0.971 0.324 1.97 -S(6) 2.968e-001 - SO4-2 2.968e-001 1.320e-003 -0.528 -2.879 -2.352 28.81 - HSO4- 9.651e-009 5.009e-009 -8.015 -8.300 -0.285 42.23 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.08 -4.31 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.67 -4.44 -1.78 K2SO4 - Bischofite -3.11 1.34 4.46 MgCl2:6H2O - Bloedite -1.05 -3.40 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.62 -12.50 -10.88 Mg(OH)2 - Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -3.17 1.16 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 2.66 -14.42 -17.08 CaMg(CO3)2 - Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O - Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.33 -7.13 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.64 -0.14 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -1.10 -2.73 -1.63 MgSO4:6H2O - Kainite -2.31 -2.51 -0.19 KMgClSO4:3H2O - Kalicinite -5.10 -15.16 -10.06 KHCO3 - Kieserite -1.93 -2.05 -0.12 MgSO4:H2O - Labile_S -0.78 -6.45 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.57 -2.46 -0.89 MgSO4:4H2O - Leonite -2.92 -6.90 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.82 -6.01 -7.83 MgCO3 - Mirabilite -1.09 -2.30 -1.21 Na2SO4:10H2O - Misenite -60.00 -70.80 -10.81 K8H6(SO4)7 - Nahcolite -2.66 -13.41 -10.74 NaHCO3 - Natron -5.57 -6.40 -0.82 Na2CO3:10H2O - Nesquehonite -1.26 -6.42 -5.17 MgCO3:3H2O - Pentahydrite -1.31 -2.60 -1.28 MgSO4:5H2O - Pirssonite -4.48 -13.71 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -1.50 -15.25 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.85 -7.17 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.08 -0.18 0.90 KCl - Syngenite -1.44 -8.89 -7.45 K2Ca(SO4)2:H2O - Trona -7.33 -18.71 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 12. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 2.500e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.08 -4.30 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.98 1.47 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.288e-006 -Calcite 0.00 -8.41 -8.41 3.970e-004 3.941e-004 -2.972e-006 -Carnallite -2.94 1.39 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.87 -2.75 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.00 -5.25 -5.25 2.034e-003 2.551e-003 5.174e-004 -Gypsum -0.00 -4.58 -4.58 3.182e-003 2.724e-003 -4.587e-004 -Halite 0.00 1.57 1.57 1.303e-001 1.569e-001 2.656e-002 -Hexahydrite -0.98 -2.61 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.79 -1.91 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -1.16 -14.91 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 1.953e-002 4.401e-004 - C 1.861e-003 4.194e-005 - Ca 7.656e-003 1.726e-004 - Cl 6.040e+000 1.362e-001 - K 2.200e-001 4.960e-003 - Mg 1.245e+000 2.807e-002 - Na 4.098e+000 9.237e-002 - S 3.303e-001 7.445e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.402 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 495832 - Density (g/cm3) = 1.22557 - Volume (L) = 0.02579 - Activity of water = 0.725 - Ionic strength = 8.353e+000 - Mass of water (kg) = 2.254e-002 - Total alkalinity (eq/kg) = 3.559e-003 - Total CO2 (mol/kg) = 1.861e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74 - Iterations = 21 - Gamma iterations = 6 - Osmotic coefficient = 1.49143 - Density of water = 0.99706 - Total H = 2.502346e+000 - Total O = 1.281079e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.493e-006 1.845e-007 -5.826 -6.734 -0.908 6.39 - H+ 3.776e-009 3.960e-008 -8.423 -7.402 1.021 0.00 - H2O 5.551e+001 7.251e-001 1.744 -0.140 0.000 18.07 -Br 1.953e-002 - Br- 1.953e-002 2.005e-002 -1.709 -1.698 0.011 27.51 -C(4) 1.861e-003 - MgCO3 1.120e-003 1.120e-003 -2.951 -2.951 0.000 -17.09 - HCO3- 6.470e-004 9.142e-005 -3.189 -4.039 -0.850 42.20 - CO3-2 9.058e-005 1.057e-007 -4.043 -6.976 -2.933 11.66 - CO2 3.434e-006 1.096e-005 -5.464 -4.960 0.504 30.26 -Ca 7.656e-003 - Ca+2 7.656e-003 3.713e-002 -2.116 -1.430 0.686 -13.38 -Cl 6.040e+000 - Cl- 6.040e+000 4.039e+000 0.781 0.606 -0.175 20.41 -K 2.200e-001 - K+ 2.200e-001 2.043e-001 -0.657 -0.690 -0.032 13.15 -Mg 1.245e+000 - Mg+2 1.244e+000 1.250e+001 0.095 1.097 1.002 -16.76 - MgCO3 1.120e-003 1.120e-003 -2.951 -2.951 0.000 -17.09 - MgOH+ 4.900e-004 3.553e-004 -3.310 -3.449 -0.140 (0) -Na 4.098e+000 - Na+ 4.098e+000 9.198e+000 0.613 0.964 0.351 2.06 -S(6) 3.303e-001 - SO4-2 3.303e-001 1.346e-003 -0.481 -2.871 -2.390 29.11 - HSO4- 8.990e-009 5.077e-009 -8.046 -8.294 -0.248 42.25 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.08 -4.30 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.47 -4.25 -1.78 K2SO4 - Bischofite -2.98 1.47 4.46 MgCl2:6H2O - Bloedite -0.93 -3.28 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.49 -12.37 -10.88 Mg(OH)2 - Burkeite -6.16 -6.94 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.94 1.39 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 2.80 -14.29 -17.08 CaMg(CO3)2 - Epsomite -0.87 -2.75 -1.88 MgSO4:7H2O - Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.04 -6.85 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.64 -0.14 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.98 -2.61 -1.63 MgSO4:6H2O - Kainite -2.08 -2.28 -0.19 KMgClSO4:3H2O - Kalicinite -5.01 -15.07 -10.06 KHCO3 - Kieserite -1.79 -1.91 -0.12 MgSO4:H2O - Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.45 -2.33 -0.89 MgSO4:4H2O - Leonite -2.60 -6.58 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.95 -5.88 -7.83 MgCO3 - Mirabilite -1.13 -2.34 -1.21 Na2SO4:10H2O - Misenite -59.22 -70.03 -10.81 K8H6(SO4)7 - Nahcolite -2.67 -13.41 -10.74 NaHCO3 - Natron -5.62 -6.44 -0.82 Na2CO3:10H2O - Nesquehonite -1.13 -6.30 -5.17 MgCO3:3H2O - Pentahydrite -1.19 -2.47 -1.28 MgSO4:5H2O - Pirssonite -4.50 -13.73 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -1.16 -14.91 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.53 -6.86 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.98 -0.08 0.90 KCl - Syngenite -1.24 -8.69 -7.45 K2Ca(SO4)2:H2O - Trona -7.36 -18.74 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 13. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 2.500e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.07 -4.29 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.81 1.65 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.506e-006 -Calcite 0.00 -8.41 -8.41 3.941e-004 3.876e-004 -6.469e-006 -Carnallite -2.64 1.69 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.71 -2.59 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.24 -5.25 2.551e-003 2.909e-003 3.576e-004 -Gypsum 0.00 -4.58 -4.58 2.724e-003 2.427e-003 -2.966e-004 -Halite 0.00 1.57 1.57 1.569e-001 1.834e-001 2.651e-002 -Hexahydrite -0.81 -2.45 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.60 -1.72 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -0.71 -14.45 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.439e-002 4.401e-004 - C 2.599e-003 4.690e-005 - Ca 6.539e-003 1.180e-004 - Cl 6.075e+000 1.096e-001 - K 2.748e-001 4.960e-003 - Mg 1.555e+000 2.807e-002 - Na 3.609e+000 6.514e-002 - S 3.893e-001 7.027e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.406 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 515133 - Density (g/cm3) = 1.23221 - Volume (L) = 0.02068 - Activity of water = 0.716 - Ionic strength = 8.890e+000 - Mass of water (kg) = 1.805e-002 - Total alkalinity (eq/kg) = 5.162e-003 - Total CO2 (mol/kg) = 2.599e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90 - Iterations = 24 - Gamma iterations = 6 - Osmotic coefficient = 1.55543 - Density of water = 0.99706 - Total H = 2.003533e+000 - Total O = 1.030014e+000 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.883e-006 1.836e-007 -5.725 -6.736 -1.011 6.96 - H+ 3.323e-009 3.927e-008 -8.479 -7.406 1.073 0.00 - H2O 5.551e+001 7.157e-001 1.744 -0.145 0.000 18.07 -Br 2.439e-002 - Br- 2.439e-002 2.652e-002 -1.613 -1.576 0.036 27.59 -C(4) 2.599e-003 - MgCO3 1.718e-003 1.718e-003 -2.765 -2.765 0.000 -17.09 - HCO3- 7.320e-004 9.100e-005 -3.135 -4.041 -0.905 43.24 - CO3-2 1.452e-004 1.061e-007 -3.838 -6.974 -3.136 12.30 - CO2 3.281e-006 1.096e-005 -5.484 -4.960 0.524 30.26 -Ca 6.539e-003 - Ca+2 6.539e-003 3.698e-002 -2.185 -1.432 0.753 -13.18 -Cl 6.075e+000 - Cl- 6.075e+000 4.154e+000 0.784 0.618 -0.165 20.47 -K 2.748e-001 - K+ 2.748e-001 2.671e-001 -0.561 -0.573 -0.012 13.38 -Mg 1.555e+000 - Mg+2 1.553e+000 1.911e+001 0.191 1.281 1.090 -16.53 - MgCO3 1.718e-003 1.718e-003 -2.765 -2.765 0.000 -17.09 - MgOH+ 7.008e-004 5.407e-004 -3.154 -3.267 -0.113 (0) -Na 3.609e+000 - Na+ 3.609e+000 8.943e+000 0.557 0.951 0.394 2.20 -S(6) 3.893e-001 - SO4-2 3.893e-001 1.387e-003 -0.410 -2.858 -2.448 29.57 - HSO4- 8.131e-009 5.188e-009 -8.090 -8.285 -0.195 42.29 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.07 -4.29 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.23 -4.00 -1.78 K2SO4 - Bischofite -2.81 1.65 4.46 MgCl2:6H2O - Bloedite -0.77 -3.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.31 -12.19 -10.88 Mg(OH)2 - Burkeite -6.21 -6.98 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.64 1.69 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 2.98 -14.10 -17.08 CaMg(CO3)2 - Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O - Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.65 -0.15 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.81 -2.45 -1.63 MgSO4:6H2O - Kainite -1.77 -1.97 -0.19 KMgClSO4:3H2O - Kalicinite -4.90 -14.95 -10.06 KHCO3 - Kieserite -1.60 -1.72 -0.12 MgSO4:H2O - Labile_S -0.82 -6.49 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.27 -2.16 -0.89 MgSO4:4H2O - Leonite -2.18 -6.16 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.14 -5.69 -7.83 MgCO3 - Mirabilite -1.19 -2.41 -1.21 Na2SO4:10H2O - Misenite -58.22 -69.03 -10.81 K8H6(SO4)7 - Nahcolite -2.69 -13.43 -10.74 NaHCO3 - Natron -5.70 -6.52 -0.82 Na2CO3:10H2O - Nesquehonite -0.96 -6.13 -5.17 MgCO3:3H2O - Pentahydrite -1.02 -2.30 -1.28 MgSO4:5H2O - Pirssonite -4.53 -13.77 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.71 -14.45 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.12 -6.45 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.85 0.05 0.90 KCl - Syngenite -0.99 -8.44 -7.45 K2Ca(SO4)2:H2O - Trona -7.41 -18.79 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 14. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.760e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.05 -4.28 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.64 1.82 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.362e-006 -Calcite 0.00 -8.41 -8.41 3.876e-004 3.777e-004 -9.938e-006 -Carnallite -2.35 1.98 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.56 -2.44 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 2.909e-003 2.946e-003 3.731e-005 -Gypsum 0.00 -4.58 -4.58 2.427e-003 2.437e-003 9.592e-006 -Halite 0.00 1.57 1.57 1.834e-001 2.020e-001 1.864e-002 -Hexahydrite -0.66 -2.29 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.41 -1.53 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -0.27 -14.01 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 2.959e-002 4.401e-004 - C 3.729e-003 5.548e-005 - Ca 5.448e-003 8.105e-005 - Cl 6.117e+000 9.100e-002 - K 3.334e-001 4.960e-003 - Mg 1.887e+000 2.807e-002 - Na 3.121e+000 4.643e-002 - S 4.667e-001 6.943e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.410 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 539390 - Density (g/cm3) = 1.24052 - Volume (L) = 0.01709 - Activity of water = 0.704 - Ionic strength = 9.513e+000 - Mass of water (kg) = 1.488e-002 - Total alkalinity (eq/kg) = 7.598e-003 - Total CO2 (mol/kg) = 3.729e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06 - Iterations = 22 - Gamma iterations = 6 - Osmotic coefficient = 1.62789 - Density of water = 0.99706 - Total H = 1.651494e+000 - Total O = 8.536850e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.395e-006 1.822e-007 -5.621 -6.739 -1.119 7.62 - H+ 2.854e-009 3.893e-008 -8.545 -7.410 1.135 0.00 - H2O 5.551e+001 7.041e-001 1.744 -0.152 0.000 18.07 -Br 2.959e-002 - Br- 2.959e-002 3.424e-002 -1.529 -1.465 0.063 27.69 -C(4) 3.729e-003 - MgCO3 2.642e-003 2.642e-003 -2.578 -2.578 0.000 -17.09 - HCO3- 8.487e-004 9.030e-005 -3.071 -4.044 -0.973 44.43 - CO3-2 2.356e-004 1.062e-007 -3.628 -6.974 -3.346 13.03 - CO2 3.098e-006 1.096e-005 -5.509 -4.960 0.549 30.26 -Ca 5.448e-003 - Ca+2 5.448e-003 3.695e-002 -2.264 -1.432 0.831 -12.94 -Cl 6.117e+000 - Cl- 6.117e+000 4.294e+000 0.787 0.633 -0.154 20.54 -K 3.334e-001 - K+ 3.334e-001 3.410e-001 -0.477 -0.467 0.010 13.65 -Mg 1.887e+000 - Mg+2 1.883e+000 2.935e+001 0.275 1.468 1.193 -16.27 - MgCO3 2.642e-003 2.642e-003 -2.578 -2.578 0.000 -17.09 - MgOH+ 9.920e-004 8.242e-004 -3.003 -3.084 -0.080 (0) -Na 3.121e+000 - Na+ 3.121e+000 8.652e+000 0.494 0.937 0.443 2.35 -S(6) 4.667e-001 - SO4-2 4.667e-001 1.434e-003 -0.331 -2.843 -2.512 30.09 - HSO4- 7.368e-009 5.319e-009 -8.133 -8.274 -0.142 42.34 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.05 -4.28 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.00 -3.78 -1.78 K2SO4 - Bischofite -2.64 1.82 4.46 MgCl2:6H2O - Bloedite -0.61 -2.95 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.13 -12.01 -10.88 Mg(OH)2 - Burkeite -6.27 -7.04 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.35 1.98 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 - Epsomite -0.56 -2.44 -1.88 MgSO4:7H2O - Gaylussite -4.85 -14.27 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.35 -6.15 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.15 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.66 -2.29 -1.63 MgSO4:6H2O - Kainite -1.47 -1.67 -0.19 KMgClSO4:3H2O - Kalicinite -4.79 -14.85 -10.06 KHCO3 - Kieserite -1.41 -1.53 -0.12 MgSO4:H2O - Labile_S -0.85 -6.52 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.10 -1.99 -0.89 MgSO4:4H2O - Leonite -1.78 -5.76 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.33 -5.51 -7.83 MgCO3 - Mirabilite -1.28 -2.49 -1.21 Na2SO4:10H2O - Misenite -57.29 -68.10 -10.81 K8H6(SO4)7 - Nahcolite -2.70 -13.45 -10.74 NaHCO3 - Natron -5.80 -6.62 -0.82 Na2CO3:10H2O - Nesquehonite -0.80 -5.96 -5.17 MgCO3:3H2O - Pentahydrite -0.85 -2.14 -1.28 MgSO4:5H2O - Pirssonite -4.58 -13.81 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.27 -14.01 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.74 -6.07 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.73 0.17 0.90 KCl - Syngenite -0.76 -8.21 -7.45 K2Ca(SO4)2:H2O - Trona -7.47 -18.85 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 15. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.05 -4.27 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.57 1.88 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.772e-007 -Calcite 0.00 -8.41 -8.41 3.777e-004 3.731e-004 -4.596e-006 -Carnallite -2.24 2.09 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.51 -2.39 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.00 -5.25 -5.25 2.946e-003 2.894e-003 -5.167e-005 -Gypsum 0.00 -4.58 -4.58 2.437e-003 2.503e-003 6.638e-005 -Halite 0.00 1.57 1.57 2.020e-001 2.073e-001 5.297e-003 -Hexahydrite -0.60 -2.23 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.34 -1.46 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -0.11 -13.86 -13.74 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.150e-002 4.401e-004 - C 4.265e-003 5.960e-005 - Ca 5.077e-003 7.094e-005 - Cl 6.133e+000 8.570e-002 - K 3.550e-001 4.960e-003 - Mg 2.009e+000 2.807e-002 - Na 2.951e+000 4.123e-002 - S 4.995e-001 6.980e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.411 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 548763 - Density (g/cm3) = 1.24393 - Volume (L) = 0.01608 - Activity of water = 0.699 - Ionic strength = 9.755e+000 - Mass of water (kg) = 1.397e-002 - Total alkalinity (eq/kg) = 8.747e-003 - Total CO2 (mol/kg) = 4.265e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11 - Iterations = 21 - Gamma iterations = 6 - Osmotic coefficient = 1.65552 - Density of water = 0.99706 - Total H = 1.551229e+000 - Total O = 8.037129e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.612e-006 1.816e-007 -5.583 -6.741 -1.158 7.88 - H+ 2.687e-009 3.882e-008 -8.571 -7.411 1.160 0.00 - H2O 5.551e+001 6.995e-001 1.744 -0.155 0.000 18.07 -Br 3.150e-002 - Br- 3.150e-002 3.730e-002 -1.502 -1.428 0.073 27.73 -C(4) 4.265e-003 - MgCO3 3.082e-003 3.082e-003 -2.511 -2.511 0.000 -17.09 - HCO3- 9.004e-004 8.997e-005 -3.046 -4.046 -1.000 44.90 - CO3-2 2.800e-004 1.061e-007 -3.553 -6.974 -3.421 13.31 - CO2 3.026e-006 1.096e-005 -5.519 -4.960 0.559 30.26 -Ca 5.077e-003 - Ca+2 5.077e-003 3.698e-002 -2.294 -1.432 0.862 -12.85 -Cl 6.133e+000 - Cl- 6.133e+000 4.350e+000 0.788 0.639 -0.149 20.57 -K 3.550e-001 - K+ 3.550e-001 3.701e-001 -0.450 -0.432 0.018 13.75 -Mg 2.009e+000 - Mg+2 2.005e+000 3.427e+001 0.302 1.535 1.233 -16.16 - MgCO3 3.082e-003 3.082e-003 -2.511 -2.511 0.000 -17.09 - MgOH+ 1.121e-003 9.586e-004 -2.951 -3.018 -0.068 (0) -Na 2.951e+000 - Na+ 2.951e+000 8.541e+000 0.470 0.931 0.462 2.41 -S(6) 4.995e-001 - SO4-2 4.995e-001 1.452e-003 -0.301 -2.838 -2.536 30.29 - HSO4- 7.123e-009 5.370e-009 -8.147 -8.270 -0.123 42.35 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.05 -4.27 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.93 -3.70 -1.78 K2SO4 - Bischofite -2.57 1.88 4.46 MgCl2:6H2O - Bloedite -0.55 -2.90 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.07 -11.95 -10.88 Mg(OH)2 - Burkeite -6.29 -7.06 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.24 2.09 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.24 -13.85 -17.08 CaMg(CO3)2 - Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O - Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.60 -2.23 -1.63 MgSO4:6H2O - Kainite -1.37 -1.56 -0.19 KMgClSO4:3H2O - Kalicinite -4.76 -14.82 -10.06 KHCO3 - Kieserite -1.34 -1.46 -0.12 MgSO4:H2O - Labile_S -0.86 -6.53 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.04 -1.92 -0.89 MgSO4:4H2O - Leonite -1.65 -5.63 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.39 -5.44 -7.83 MgCO3 - Mirabilite -1.31 -2.53 -1.21 Na2SO4:10H2O - Misenite -56.98 -67.79 -10.81 K8H6(SO4)7 - Nahcolite -2.71 -13.45 -10.74 NaHCO3 - Natron -5.84 -6.66 -0.82 Na2CO3:10H2O - Nesquehonite -0.74 -5.91 -5.17 MgCO3:3H2O - Pentahydrite -0.79 -2.08 -1.28 MgSO4:5H2O - Pirssonite -4.59 -13.83 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.11 -13.86 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.69 0.21 0.90 KCl - Syngenite -0.68 -8.13 -7.45 K2Ca(SO4)2:H2O - Trona -7.49 -18.88 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 16. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.04 -4.26 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.51 1.94 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.715e-007 -Calcite 0.00 -8.41 -8.41 3.731e-004 3.681e-004 -4.964e-006 -Carnallite -2.16 2.17 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.46 -2.34 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 2.894e-003 2.592e-003 -3.023e-004 -Gypsum 0.00 -4.58 -4.58 2.503e-003 2.540e-003 3.668e-005 -Halite 0.00 1.57 1.57 2.073e-001 2.128e-001 5.477e-003 -Hexahydrite -0.54 -2.18 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.26 -1.39 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 0.000e+000 1.399e-004 1.399e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.368e-002 4.401e-004 - C 4.905e-003 6.409e-005 - Ca 4.714e-003 6.159e-005 - Cl 6.140e+000 8.023e-002 - K 3.582e-001 4.680e-003 - Mg 2.138e+000 2.793e-002 - Na 2.783e+000 3.636e-002 - S 5.348e-001 6.988e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.412 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 557669 - Density (g/cm3) = 1.24730 - Volume (L) = 0.01505 - Activity of water = 0.695 - Ionic strength = 1.000e+001 - Mass of water (kg) = 1.307e-002 - Total alkalinity (eq/kg) = 1.011e-002 - Total CO2 (mol/kg) = 4.905e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.17 - Iterations = 20 - Gamma iterations = 6 - Osmotic coefficient = 1.68640 - Density of water = 0.99706 - Total H = 1.450522e+000 - Total O = 7.534058e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.865e-006 1.805e-007 -5.543 -6.743 -1.201 8.14 - H+ 2.528e-009 3.877e-008 -8.597 -7.412 1.186 0.00 - H2O 5.551e+001 6.946e-001 1.744 -0.158 0.000 18.07 -Br 3.368e-002 - Br- 3.368e-002 4.084e-002 -1.473 -1.389 0.084 27.76 -C(4) 4.905e-003 - MgCO3 3.608e-003 3.608e-003 -2.443 -2.443 0.000 -17.09 - HCO3- 9.581e-004 8.946e-005 -3.019 -4.048 -1.030 45.38 - CO3-2 3.365e-004 1.057e-007 -3.473 -6.976 -3.503 13.59 - CO2 2.951e-006 1.096e-005 -5.530 -4.960 0.570 30.26 -Ca 4.714e-003 - Ca+2 4.714e-003 3.714e-002 -2.327 -1.430 0.896 -12.76 -Cl 6.140e+000 - Cl- 6.140e+000 4.401e+000 0.788 0.644 -0.145 20.59 -K 3.582e-001 - K+ 3.582e-001 3.815e-001 -0.446 -0.418 0.027 13.86 -Mg 2.138e+000 - Mg+2 2.133e+000 4.029e+001 0.329 1.605 1.276 -16.06 - MgCO3 3.608e-003 3.608e-003 -2.443 -2.443 0.000 -17.09 - MgOH+ 1.265e-003 1.121e-003 -2.898 -2.951 -0.053 (0) -Na 2.783e+000 - Na+ 2.783e+000 8.442e+000 0.444 0.926 0.482 2.48 -S(6) 5.348e-001 - SO4-2 5.348e-001 1.466e-003 -0.272 -2.834 -2.562 30.49 - HSO4- 6.859e-009 5.414e-009 -8.164 -8.266 -0.103 42.37 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.04 -4.26 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.89 -3.67 -1.78 K2SO4 - Bischofite -2.51 1.94 4.46 MgCl2:6H2O - Bloedite -0.50 -2.84 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.00 -11.88 -10.88 Mg(OH)2 - Burkeite -6.31 -7.09 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.16 2.17 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.31 -13.78 -17.08 CaMg(CO3)2 - Epsomite -0.46 -2.34 -1.88 MgSO4:7H2O - Gaylussite -4.90 -14.32 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.19 -6.00 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.54 -2.18 -1.63 MgSO4:6H2O - Kainite -1.29 -1.48 -0.19 KMgClSO4:3H2O - Kalicinite -4.75 -14.81 -10.06 KHCO3 - Kieserite -1.26 -1.39 -0.12 MgSO4:H2O - Labile_S -0.87 -6.54 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.97 -1.86 -0.89 MgSO4:4H2O - Leonite -1.55 -5.53 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.46 -5.37 -7.83 MgCO3 - Mirabilite -1.35 -2.56 -1.21 Na2SO4:10H2O - Misenite -56.85 -67.65 -10.81 K8H6(SO4)7 - Nahcolite -2.72 -13.46 -10.74 NaHCO3 - Natron -5.88 -6.71 -0.82 Na2CO3:10H2O - Nesquehonite -0.68 -5.85 -5.17 MgCO3:3H2O - Pentahydrite -0.73 -2.02 -1.28 MgSO4:5H2O - Pirssonite -4.61 -13.85 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.52 -5.85 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.67 0.23 0.90 KCl - Syngenite -0.65 -8.09 -7.45 K2Ca(SO4)2:H2O - Trona -7.52 -18.90 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 17. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.03 -4.26 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.45 2.00 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.995e-007 -Calcite 0.00 -8.41 -8.41 3.681e-004 3.636e-004 -4.483e-006 -Carnallite -2.14 2.19 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.40 -2.29 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 2.592e-003 1.882e-003 -7.103e-004 -Gypsum 0.00 -4.58 -4.58 2.540e-003 2.479e-003 -6.092e-005 -Halite 0.00 1.57 1.57 2.128e-001 2.186e-001 5.797e-003 -Hexahydrite -0.49 -2.12 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.20 -1.32 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.399e-004 5.319e-004 3.920e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.621e-002 4.401e-004 - C 5.610e-003 6.818e-005 - Ca 4.391e-003 5.337e-005 - Cl 6.124e+000 7.443e-002 - K 3.206e-001 3.896e-003 - Mg 2.266e+000 2.754e-002 - Na 2.632e+000 3.198e-002 - S 5.679e-001 6.901e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.411 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 563614 - Density (g/cm3) = 1.24995 - Volume (L) = 0.01400 - Activity of water = 0.690 - Ionic strength = 1.022e+001 - Mass of water (kg) = 1.215e-002 - Total alkalinity (eq/kg) = 1.161e-002 - Total CO2 (mol/kg) = 5.610e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 - Iterations = 21 - Gamma iterations = 6 - Osmotic coefficient = 1.72044 - Density of water = 0.99706 - Total H = 1.349198e+000 - Total O = 7.024111e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.154e-006 1.790e-007 -5.501 -6.747 -1.246 8.37 - H+ 2.400e-009 3.886e-008 -8.620 -7.411 1.209 0.00 - H2O 5.551e+001 6.904e-001 1.744 -0.161 0.000 18.07 -Br 3.621e-002 - Br- 3.621e-002 4.482e-002 -1.441 -1.349 0.093 27.80 -C(4) 5.610e-003 - MgCO3 4.184e-003 4.184e-003 -2.378 -2.378 0.000 -17.09 - HCO3- 1.015e-003 8.871e-005 -2.993 -4.052 -1.059 45.80 - CO3-2 4.072e-004 1.045e-007 -3.390 -6.981 -3.591 13.84 - CO2 2.883e-006 1.096e-005 -5.540 -4.960 0.580 30.26 -Ca 4.391e-003 - Ca+2 4.391e-003 3.754e-002 -2.357 -1.425 0.932 -12.68 -Cl 6.124e+000 - Cl- 6.124e+000 4.431e+000 0.787 0.646 -0.141 20.62 -K 3.206e-001 - K+ 3.206e-001 3.497e-001 -0.494 -0.456 0.038 13.95 -Mg 2.266e+000 - Mg+2 2.260e+000 4.724e+001 0.354 1.674 1.320 -15.97 - MgCO3 4.184e-003 4.184e-003 -2.378 -2.378 0.000 -17.09 - MgOH+ 1.410e-003 1.303e-003 -2.851 -2.885 -0.034 (0) -Na 2.632e+000 - Na+ 2.632e+000 8.385e+000 0.420 0.923 0.503 2.53 -S(6) 5.679e-001 - SO4-2 5.679e-001 1.468e-003 -0.246 -2.833 -2.588 30.67 - HSO4- 6.567e-009 5.434e-009 -8.183 -8.265 -0.082 42.38 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.03 -4.26 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.97 -3.75 -1.78 K2SO4 - Bischofite -2.45 2.00 4.46 MgCl2:6H2O - Bloedite -0.44 -2.79 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.94 -11.82 -10.88 Mg(OH)2 - Burkeite -6.33 -7.11 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.14 2.19 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.37 -13.71 -17.08 CaMg(CO3)2 - Epsomite -0.40 -2.29 -1.88 MgSO4:7H2O - Gaylussite -4.92 -14.34 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.31 -6.11 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.49 -2.12 -1.63 MgSO4:6H2O - Kainite -1.26 -1.45 -0.19 KMgClSO4:3H2O - Kalicinite -4.79 -14.85 -10.06 KHCO3 - Kieserite -1.20 -1.32 -0.12 MgSO4:H2O - Labile_S -0.88 -6.55 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.92 -1.80 -0.89 MgSO4:4H2O - Leonite -1.57 -5.55 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.53 -5.31 -7.83 MgCO3 - Mirabilite -1.38 -2.60 -1.21 Na2SO4:10H2O - Misenite -57.14 -67.95 -10.81 K8H6(SO4)7 - Nahcolite -2.73 -13.47 -10.74 NaHCO3 - Natron -5.92 -6.74 -0.82 Na2CO3:10H2O - Nesquehonite -0.62 -5.79 -5.17 MgCO3:3H2O - Pentahydrite -0.68 -1.96 -1.28 MgSO4:5H2O - Pirssonite -4.63 -13.86 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.54 -5.87 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.71 0.19 0.90 KCl - Syngenite -0.72 -8.17 -7.45 K2Ca(SO4)2:H2O - Trona -7.54 -18.92 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 18. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.03 -4.25 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.38 2.07 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.689e-007 -Calcite 0.00 -8.41 -8.41 3.636e-004 3.573e-004 -6.271e-006 -Carnallite -2.11 2.22 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.35 -2.23 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 1.882e-003 1.168e-003 -7.140e-004 -Gypsum 0.00 -4.58 -4.58 2.479e-003 2.468e-003 -1.114e-005 -Halite 0.00 1.57 1.57 2.186e-001 2.244e-001 5.779e-003 -Hexahydrite -0.43 -2.06 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.12 -1.24 -0.12 0.000e+000 0 0.000e+000 -Polyhalite -0.00 -13.74 -13.74 5.319e-004 9.017e-004 3.697e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 3.916e-002 4.401e-004 - C 6.582e-003 7.398e-005 - Ca 4.028e-003 4.527e-005 - Cl 6.108e+000 6.865e-002 - K 2.808e-001 3.157e-003 - Mg 2.417e+000 2.717e-002 - Na 2.459e+000 2.763e-002 - S 6.105e-001 6.861e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.409 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 571695 - Density (g/cm3) = 1.25340 - Volume (L) = 0.01295 - Activity of water = 0.685 - Ionic strength = 1.050e+001 - Mass of water (kg) = 1.124e-002 - Total alkalinity (eq/kg) = 1.367e-002 - Total CO2 (mol/kg) = 6.582e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34 - Iterations = 40 - Gamma iterations = 6 - Osmotic coefficient = 1.76136 - Density of water = 0.99706 - Total H = 1.247764e+000 - Total O = 6.515522e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.526e-006 1.771e-007 -5.453 -6.752 -1.299 8.67 - H+ 2.251e-009 3.896e-008 -8.648 -7.409 1.238 0.00 - H2O 5.551e+001 6.851e-001 1.744 -0.164 0.000 18.07 -Br 3.916e-002 - Br- 3.916e-002 4.965e-002 -1.407 -1.304 0.103 27.84 -C(4) 6.582e-003 - MgCO3 4.981e-003 4.981e-003 -2.303 -2.303 0.000 -17.09 - HCO3- 1.091e-003 8.778e-005 -2.962 -4.057 -1.094 46.34 - CO3-2 5.074e-004 1.031e-007 -3.295 -6.987 -3.692 14.16 - CO2 2.798e-006 1.096e-005 -5.553 -4.960 0.593 30.26 -Ca 4.028e-003 - Ca+2 4.028e-003 3.805e-002 -2.395 -1.420 0.975 -12.57 -Cl 6.108e+000 - Cl- 6.108e+000 4.471e+000 0.786 0.650 -0.136 20.64 -K 2.808e-001 - K+ 2.808e-001 3.152e-001 -0.552 -0.501 0.050 14.07 -Mg 2.417e+000 - Mg+2 2.411e+000 5.698e+001 0.382 1.756 1.374 -15.85 - MgCO3 4.981e-003 4.981e-003 -2.303 -2.303 0.000 -17.09 - MgOH+ 1.601e-003 1.555e-003 -2.796 -2.808 -0.013 (0) -Na 2.459e+000 - Na+ 2.459e+000 8.310e+000 0.391 0.920 0.529 2.60 -S(6) 6.105e-001 - SO4-2 6.105e-001 1.471e-003 -0.214 -2.832 -2.618 30.89 - HSO4- 6.253e-009 5.462e-009 -8.204 -8.263 -0.059 42.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.03 -4.25 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.06 -3.83 -1.78 K2SO4 - Bischofite -2.38 2.07 4.46 MgCl2:6H2O - Bloedite -0.38 -2.73 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.87 -11.75 -10.88 Mg(OH)2 - Burkeite -6.36 -7.13 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.11 2.22 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.45 -13.64 -17.08 CaMg(CO3)2 - Epsomite -0.35 -2.23 -1.88 MgSO4:7H2O - Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.45 -6.25 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.67 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.43 -2.06 -1.63 MgSO4:6H2O - Kainite -1.23 -1.42 -0.19 KMgClSO4:3H2O - Kalicinite -4.84 -14.90 -10.06 KHCO3 - Kieserite -1.12 -1.24 -0.12 MgSO4:H2O - Labile_S -0.89 -6.57 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.85 -1.73 -0.89 MgSO4:4H2O - Leonite -1.59 -5.57 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.60 -5.23 -7.83 MgCO3 - Mirabilite -1.42 -2.64 -1.21 Na2SO4:10H2O - Misenite -57.49 -68.29 -10.81 K8H6(SO4)7 - Nahcolite -2.73 -13.48 -10.74 NaHCO3 - Natron -5.96 -6.79 -0.82 Na2CO3:10H2O - Nesquehonite -0.56 -5.72 -5.17 MgCO3:3H2O - Pentahydrite -0.61 -1.90 -1.28 MgSO4:5H2O - Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.75 0.15 0.90 KCl - Syngenite -0.80 -8.25 -7.45 K2Ca(SO4)2:H2O - Trona -7.57 -18.95 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 19. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.02 -4.25 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.34 2.12 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.265e-007 -Calcite 0.00 -8.41 -8.41 3.573e-004 3.523e-004 -5.004e-006 -Carnallite -2.09 2.24 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.31 -2.19 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 1.168e-003 7.331e-004 -4.345e-004 -Gypsum 0.00 -4.58 -4.58 2.468e-003 2.493e-003 2.524e-005 -Halite 0.00 1.57 1.57 2.244e-001 2.279e-001 3.459e-003 -Hexahydrite -0.39 -2.02 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.06 -1.19 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 9.017e-004 1.111e-003 2.095e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.117e-002 4.401e-004 - C 7.357e-003 7.865e-005 - Ca 3.788e-003 4.050e-005 - Cl 6.098e+000 6.519e-002 - K 2.561e-001 2.738e-003 - Mg 2.522e+000 2.696e-002 - Na 2.343e+000 2.504e-002 - S 6.423e-001 6.867e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.408 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 577971 - Density (g/cm3) = 1.25606 - Volume (L) = 0.01233 - Activity of water = 0.681 - Ionic strength = 1.069e+001 - Mass of water (kg) = 1.069e-002 - Total alkalinity (eq/kg) = 1.531e-002 - Total CO2 (mol/kg) = 7.357e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40 - Iterations = 32 - Gamma iterations = 7 - Osmotic coefficient = 1.79008 - Density of water = 0.99706 - Total H = 1.186825e+000 - Total O = 6.211198e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.802e-006 1.758e-007 -5.420 -6.755 -1.335 8.87 - H+ 2.149e-009 3.904e-008 -8.668 -7.408 1.259 0.00 - H2O 5.551e+001 6.811e-001 1.744 -0.167 0.000 18.07 -Br 4.117e-002 - Br- 4.117e-002 5.310e-002 -1.385 -1.275 0.111 27.86 -C(4) 7.357e-003 - MgCO3 5.616e-003 5.616e-003 -2.251 -2.251 0.000 -17.09 - HCO3- 1.149e-003 8.711e-005 -2.940 -4.060 -1.120 46.70 - CO3-2 5.890e-004 1.022e-007 -3.230 -6.991 -3.761 14.37 - CO2 2.738e-006 1.096e-005 -5.563 -4.960 0.602 30.26 -Ca 3.788e-003 - Ca+2 3.788e-003 3.841e-002 -2.422 -1.416 1.006 -12.50 -Cl 6.098e+000 - Cl- 6.098e+000 4.501e+000 0.785 0.653 -0.132 20.66 -K 2.561e-001 - K+ 2.561e-001 2.932e-001 -0.592 -0.533 0.059 14.15 -Mg 2.522e+000 - Mg+2 2.514e+000 6.487e+001 0.400 1.812 1.412 -15.77 - MgCO3 5.616e-003 5.616e-003 -2.251 -2.251 0.000 -17.09 - MgOH+ 1.746e-003 1.757e-003 -2.758 -2.755 0.003 (0) -Na 2.343e+000 - Na+ 2.343e+000 8.255e+000 0.370 0.917 0.547 2.64 -S(6) 6.423e-001 - SO4-2 6.423e-001 1.474e-003 -0.192 -2.831 -2.639 31.03 - HSO4- 6.056e-009 5.483e-009 -8.218 -8.261 -0.043 42.41 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.02 -4.25 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.12 -3.90 -1.78 K2SO4 - Bischofite -2.34 2.12 4.46 MgCl2:6H2O - Bloedite -0.34 -2.68 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.82 -11.70 -10.88 Mg(OH)2 - Burkeite -6.38 -7.15 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.09 2.24 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.50 -13.58 -17.08 CaMg(CO3)2 - Epsomite -0.31 -2.19 -1.88 MgSO4:7H2O - Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.54 -6.34 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.39 -2.02 -1.63 MgSO4:6H2O - Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O - Kalicinite -4.87 -14.93 -10.06 KHCO3 - Kieserite -1.06 -1.19 -0.12 MgSO4:H2O - Labile_S -0.90 -6.58 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.80 -1.69 -0.89 MgSO4:4H2O - Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.66 -5.18 -7.83 MgCO3 - Mirabilite -1.45 -2.67 -1.21 Na2SO4:10H2O - Misenite -57.73 -68.53 -10.81 K8H6(SO4)7 - Nahcolite -2.74 -13.48 -10.74 NaHCO3 - Natron -6.00 -6.82 -0.82 Na2CO3:10H2O - Nesquehonite -0.51 -5.68 -5.17 MgCO3:3H2O - Pentahydrite -0.57 -1.85 -1.28 MgSO4:5H2O - Pirssonite -4.66 -13.90 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.59 -5.92 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.78 0.12 0.90 KCl - Syngenite -0.86 -8.31 -7.45 K2Ca(SO4)2:H2O - Trona -7.59 -18.97 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 20. - -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.02 -4.24 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.28 2.17 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.712e-007 -Calcite 0.00 -8.41 -8.41 3.523e-004 3.460e-004 -6.314e-006 -Carnallite -2.07 2.26 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.26 -2.14 -1.88 0.000e+000 0 0.000e+000 -Glauberite 0.00 -5.25 -5.25 7.331e-004 2.896e-004 -4.435e-004 -Gypsum 0.00 -4.58 -4.58 2.493e-003 2.549e-003 5.643e-005 -Halite 0.00 1.57 1.57 2.279e-001 2.313e-001 3.455e-003 -Hexahydrite -0.34 -1.97 -1.63 0.000e+000 0 0.000e+000 -Kieserite -1.00 -1.12 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.111e-003 1.310e-003 1.990e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.340e-002 4.401e-004 - C 8.342e-003 8.460e-005 - Ca 3.531e-003 3.580e-005 - Cl 6.088e+000 6.174e-002 - K 2.307e-001 2.339e-003 - Mg 2.639e+000 2.676e-002 - Na 2.216e+000 2.248e-002 - S 6.806e-001 6.902e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.408 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 585693 - Density (g/cm3) = 1.25922 - Volume (L) = 0.01170 - Activity of water = 0.676 - Ionic strength = 1.092e+001 - Mass of water (kg) = 1.014e-002 - Total alkalinity (eq/kg) = 1.738e-002 - Total CO2 (mol/kg) = 8.342e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46 - Iterations = 29 - Gamma iterations = 6 - Osmotic coefficient = 1.82263 - Density of water = 0.99706 - Total H = 1.125803e+000 - Total O = 5.907647e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.132e-006 1.742e-007 -5.384 -6.759 -1.375 9.10 - H+ 2.037e-009 3.913e-008 -8.691 -7.408 1.284 0.00 - H2O 5.551e+001 6.765e-001 1.744 -0.170 0.000 18.07 -Br 4.340e-002 - Br- 4.340e-002 5.706e-002 -1.363 -1.244 0.119 27.90 -C(4) 8.342e-003 - MgCO3 6.424e-003 6.424e-003 -2.192 -2.192 0.000 -17.09 - HCO3- 1.222e-003 8.633e-005 -2.913 -4.064 -1.151 47.13 - CO3-2 6.939e-004 1.010e-007 -3.159 -6.996 -3.837 14.63 - CO2 2.668e-006 1.096e-005 -5.574 -4.960 0.614 30.26 -Ca 3.531e-003 - Ca+2 3.531e-003 3.885e-002 -2.452 -1.411 1.041 -12.42 -Cl 6.088e+000 - Cl- 6.088e+000 4.537e+000 0.784 0.657 -0.128 20.69 -K 2.307e-001 - K+ 2.307e-001 2.701e-001 -0.637 -0.569 0.068 14.25 -Mg 2.639e+000 - Mg+2 2.630e+000 7.504e+001 0.420 1.875 1.455 -15.67 - MgCO3 6.424e-003 6.424e-003 -2.192 -2.192 0.000 -17.09 - MgOH+ 1.923e-003 2.014e-003 -2.716 -2.696 0.020 (0) -Na 2.216e+000 - Na+ 2.216e+000 8.188e+000 0.346 0.913 0.568 2.70 -S(6) 6.806e-001 - SO4-2 6.806e-001 1.478e-003 -0.167 -2.830 -2.663 31.21 - HSO4- 5.851e-009 5.509e-009 -8.233 -8.259 -0.026 42.42 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.02 -4.24 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.19 -3.97 -1.78 K2SO4 - Bischofite -2.28 2.17 4.46 MgCl2:6H2O - Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.76 -11.64 -10.88 Mg(OH)2 - Burkeite -6.41 -7.18 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.07 2.26 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.56 -13.53 -17.08 CaMg(CO3)2 - Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O - Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.65 -6.45 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.34 -1.97 -1.63 MgSO4:6H2O - Kainite -1.18 -1.38 -0.19 KMgClSO4:3H2O - Kalicinite -4.91 -14.97 -10.06 KHCO3 - Kieserite -1.00 -1.12 -0.12 MgSO4:H2O - Labile_S -0.92 -6.59 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.75 -1.63 -0.89 MgSO4:4H2O - Leonite -1.62 -5.60 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.71 -5.12 -7.83 MgCO3 - Mirabilite -1.49 -2.70 -1.21 Na2SO4:10H2O - Misenite -58.00 -68.81 -10.81 K8H6(SO4)7 - Nahcolite -2.75 -13.49 -10.74 NaHCO3 - Natron -6.04 -6.87 -0.82 Na2CO3:10H2O - Nesquehonite -0.46 -5.63 -5.17 MgCO3:3H2O - Pentahydrite -0.52 -1.80 -1.28 MgSO4:5H2O - Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.81 0.09 0.90 KCl - Syngenite -0.93 -8.38 -7.45 K2Ca(SO4)2:H2O - Trona -7.61 -19.00 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 21. - -x Na K Mg Ca Cl S - 1.0421e+002 2.0679e+000 2.0788e-001 2.7708e+000 3.2956e-003 6.0991e+000 7.1233e-001 -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.01 -4.23 -4.22 0.000e+000 0 0.000e+000 -Bischofite -2.22 2.23 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.575e-007 -Calcite 0.00 -8.41 -8.41 3.460e-004 3.391e-004 -6.885e-006 -Carnallite -2.04 2.29 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.22 -2.10 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.01 -5.26 -5.25 2.896e-004 0 -2.896e-004 -Gypsum 0.00 -4.58 -4.58 2.549e-003 2.505e-003 -4.397e-005 -Halite 0.00 1.57 1.57 2.313e-001 2.345e-001 3.211e-003 -Hexahydrite -0.29 -1.93 -1.63 0.000e+000 0 0.000e+000 -Kieserite -0.94 -1.06 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.310e-003 1.483e-003 1.723e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.587e-002 4.401e-004 - C 9.486e-003 9.102e-005 - Ca 3.296e-003 3.162e-005 - Cl 6.099e+000 5.853e-002 - K 2.079e-001 1.995e-003 - Mg 2.771e+000 2.659e-002 - Na 2.068e+000 1.984e-002 - S 7.123e-001 6.835e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.401 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 595226 - Density (g/cm3) = 1.26243 - Volume (L) = 0.01108 - Activity of water = 0.671 - Ionic strength = 1.117e+001 - Mass of water (kg) = 9.596e-003 - Total alkalinity (eq/kg) = 1.981e-002 - Total CO2 (mol/kg) = 9.486e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.52 - Iterations = 32 - Gamma iterations = 6 - Osmotic coefficient = 1.86189 - Density of water = 0.99706 - Total H = 1.065289e+000 - Total O = 5.602634e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.488e-006 1.703e-007 -5.348 -6.769 -1.421 9.36 - H+ 1.927e-009 3.968e-008 -8.715 -7.401 1.314 0.00 - H2O 5.551e+001 6.707e-001 1.744 -0.173 0.000 18.07 -Br 4.587e-002 - Br- 4.587e-002 6.158e-002 -1.339 -1.211 0.128 27.93 -C(4) 9.486e-003 - MgCO3 7.371e-003 7.371e-003 -2.132 -2.132 0.000 -17.09 - HCO3- 1.295e-003 8.439e-005 -2.888 -4.074 -1.186 47.60 - CO3-2 8.171e-004 9.739e-008 -3.088 -7.011 -3.924 14.90 - CO2 2.597e-006 1.096e-005 -5.585 -4.960 0.625 30.26 -Ca 3.296e-003 - Ca+2 3.296e-003 4.029e-002 -2.482 -1.395 1.087 -12.33 -Cl 6.099e+000 - Cl- 6.099e+000 4.594e+000 0.785 0.662 -0.123 20.71 -K 2.079e-001 - K+ 2.079e-001 2.502e-001 -0.682 -0.602 0.081 14.36 -Mg 2.771e+000 - Mg+2 2.761e+000 8.931e+001 0.441 1.951 1.510 -15.57 - MgCO3 7.371e-003 7.371e-003 -2.132 -2.132 0.000 -17.09 - MgOH+ 2.131e-003 2.344e-003 -2.671 -2.630 0.041 (0) -Na 2.068e+000 - Na+ 2.068e+000 8.088e+000 0.316 0.908 0.592 2.76 -S(6) 7.123e-001 - SO4-2 7.123e-001 1.450e-003 -0.147 -2.839 -2.691 31.39 - HSO4- 5.567e-009 5.479e-009 -8.254 -8.261 -0.007 42.44 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.01 -4.23 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.27 -4.04 -1.78 K2SO4 - Bischofite -2.22 2.23 4.46 MgCl2:6H2O - Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.71 -11.59 -10.88 Mg(OH)2 - Burkeite -6.47 -7.24 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.04 2.29 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.62 -13.47 -17.08 CaMg(CO3)2 - Epsomite -0.22 -2.10 -1.88 MgSO4:7H2O - Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.77 -6.57 -3.80 NaK3(SO4)2 - Glauberite -0.01 -5.26 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.68 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.29 -1.93 -1.63 MgSO4:6H2O - Kainite -1.15 -1.35 -0.19 KMgClSO4:3H2O - Kalicinite -4.96 -15.01 -10.06 KHCO3 - Kieserite -0.94 -1.06 -0.12 MgSO4:H2O - Labile_S -0.95 -6.63 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.69 -1.58 -0.89 MgSO4:4H2O - Leonite -1.64 -5.62 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.77 -5.06 -7.83 MgCO3 - Mirabilite -1.54 -2.76 -1.21 Na2SO4:10H2O - Misenite -58.29 -69.09 -10.81 K8H6(SO4)7 - Nahcolite -2.76 -13.51 -10.74 NaHCO3 - Natron -6.11 -6.93 -0.82 Na2CO3:10H2O - Nesquehonite -0.41 -5.58 -5.17 MgCO3:3H2O - Pentahydrite -0.47 -1.76 -1.28 MgSO4:5H2O - Pirssonite -4.71 -13.95 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.64 -5.97 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.84 0.06 0.90 KCl - Syngenite -1.00 -8.45 -7.45 K2Ca(SO4)2:H2O - Trona -7.66 -19.05 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 22. - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -x Na K Mg Ca Cl S - 1.0963e+002 1.9090e+000 1.9161e-001 2.9014e+000 3.1326e-003 6.1499e+000 7.2135e-001 -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.22 -4.22 0.000e+000 1.713e-003 1.713e-003 -Bischofite -2.15 2.31 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 5.226e-007 -Calcite 0.00 -8.41 -8.41 3.391e-004 3.334e-004 -5.702e-006 -Carnallite -1.98 2.35 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.19 -2.07 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.04 -5.29 -5.25 0.000e+000 0 0.000e+000 -Gypsum 0.00 -4.58 -4.58 2.505e-003 5.543e-004 -1.951e-003 -Halite 0.00 1.57 1.57 2.345e-001 2.370e-001 2.431e-003 -Hexahydrite -0.26 -1.90 -1.63 0.000e+000 0 0.000e+000 -Kieserite -0.88 -1.01 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.483e-003 1.606e-003 1.235e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 4.825e-002 4.401e-004 - C 1.055e-002 9.620e-005 - Ca 3.133e-003 2.857e-005 - Cl 6.150e+000 5.609e-002 - K 1.916e-001 1.748e-003 - Mg 2.901e+000 2.646e-002 - Na 1.909e+000 1.741e-002 - S 7.214e-001 6.580e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.387 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 605485 - Density (g/cm3) = 1.26479 - Volume (L) = 0.01053 - Activity of water = 0.664 - Ionic strength = 1.138e+001 - Mass of water (kg) = 9.121e-003 - Total alkalinity (eq/kg) = 2.209e-002 - Total CO2 (mol/kg) = 1.055e-002 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59 - Iterations = 12 - Gamma iterations = 12 - Osmotic coefficient = 1.90536 - Density of water = 0.99706 - Total H = 1.012599e+000 - Total O = 5.329111e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.792e-006 1.631e-007 -5.319 -6.787 -1.468 9.59 - H+ 1.844e-009 4.101e-008 -8.734 -7.387 1.347 0.00 - H2O 5.551e+001 6.640e-001 1.744 -0.178 0.000 18.07 -Br 4.825e-002 - Br- 4.825e-002 6.605e-002 -1.316 -1.180 0.136 27.96 -C(4) 1.055e-002 - MgCO3 8.269e-003 8.269e-003 -2.083 -2.083 0.000 -17.09 - HCO3- 1.345e-003 8.084e-005 -2.871 -4.092 -1.221 48.02 - CO3-2 9.309e-004 9.026e-008 -3.031 -7.044 -4.013 15.14 - CO2 2.543e-006 1.096e-005 -5.595 -4.960 0.635 30.26 -Ca 3.133e-003 - Ca+2 3.133e-003 4.348e-002 -2.504 -1.362 1.142 -12.25 -Cl 6.150e+000 - Cl- 6.150e+000 4.675e+000 0.789 0.670 -0.119 20.73 -K 1.916e-001 - K+ 1.916e-001 2.382e-001 -0.718 -0.623 0.095 14.45 -Mg 2.901e+000 - Mg+2 2.891e+000 1.081e+002 0.461 2.034 1.573 -15.48 - MgCO3 8.269e-003 8.269e-003 -2.083 -2.083 0.000 -17.09 - MgOH+ 2.339e-003 2.718e-003 -2.631 -2.566 0.065 (0) -Na 1.909e+000 - Na+ 1.909e+000 7.948e+000 0.281 0.900 0.619 2.81 -S(6) 7.214e-001 - SO4-2 7.214e-001 1.370e-003 -0.142 -2.863 -2.721 31.56 - HSO4- 5.196e-009 5.354e-009 -8.284 -8.271 0.013 42.45 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite 0.00 -4.22 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.33 -4.11 -1.78 K2SO4 - Bischofite -2.15 2.31 4.46 MgCl2:6H2O - Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.66 -11.54 -10.88 Mg(OH)2 - Burkeite -6.60 -7.37 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -1.98 2.35 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.67 -13.42 -17.08 CaMg(CO3)2 - Epsomite -0.19 -2.07 -1.88 MgSO4:7H2O - Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.89 -6.70 -3.80 NaK3(SO4)2 - Glauberite -0.04 -5.29 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.68 -0.18 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.26 -1.90 -1.63 MgSO4:6H2O - Kainite -1.12 -1.32 -0.19 KMgClSO4:3H2O - Kalicinite -5.00 -15.05 -10.06 KHCO3 - Kieserite -0.88 -1.01 -0.12 MgSO4:H2O - Labile_S -1.03 -6.71 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.65 -1.54 -0.89 MgSO4:4H2O - Leonite -1.67 -5.65 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.82 -5.01 -7.83 MgCO3 - Mirabilite -1.63 -2.84 -1.21 Na2SO4:10H2O - Misenite -58.54 -69.35 -10.81 K8H6(SO4)7 - Nahcolite -2.79 -13.53 -10.74 NaHCO3 - Natron -6.20 -7.02 -0.82 Na2CO3:10H2O - Nesquehonite -0.38 -5.54 -5.17 MgCO3:3H2O - Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O - Pirssonite -4.77 -14.01 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.75 -14.94 -5.19 Ca(OH)2 - Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.85 0.05 0.90 KCl - Syngenite -1.06 -8.51 -7.45 K2Ca(SO4)2:H2O - Trona -7.75 -19.13 -11.38 Na3H(CO3)2:2H2O - - -Reaction step 23. - -x Na K Mg Ca Cl S - 1.1633e+002 1.7209e+000 1.7649e-001 3.0651e+000 2.8412e-003 6.2206e+000 7.3674e-001 -Using solution 1. Black Sea water -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.22 -4.22 1.713e-003 2.052e-003 3.394e-004 -Bischofite -2.06 2.40 4.46 0.000e+000 0 0.000e+000 -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 7.772e-007 -Calcite 0.00 -8.41 -8.41 3.334e-004 3.219e-004 -1.151e-005 -Carnallite -1.89 2.44 4.33 0.000e+000 0 0.000e+000 -Epsomite -0.16 -2.04 -1.88 0.000e+000 0 0.000e+000 -Glauberite -0.09 -5.34 -5.25 0.000e+000 0 0.000e+000 -Gypsum -0.01 -4.59 -4.58 5.543e-004 0 -5.543e-004 -Halite 0.00 1.57 1.57 2.370e-001 2.396e-001 2.619e-003 -Hexahydrite -0.22 -1.85 -1.63 0.000e+000 0 0.000e+000 -Kieserite -0.81 -0.94 -0.12 0.000e+000 0 0.000e+000 -Polyhalite 0.00 -13.74 -13.74 1.606e-003 1.721e-003 1.152e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Br 5.120e-002 4.401e-004 - C 1.244e-002 1.069e-004 - Ca 2.841e-003 2.442e-005 - Cl 6.221e+000 5.348e-002 - K 1.765e-001 1.517e-003 - Mg 3.065e+000 2.635e-002 - Na 1.721e+000 1.479e-002 - S 7.367e-001 6.333e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.376 Charge balance - pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 620182 - Density (g/cm3) = 1.26827 - Volume (L) = 0.00993 - Activity of water = 0.655 - Ionic strength = 1.167e+001 - Mass of water (kg) = 8.597e-003 - Total alkalinity (eq/kg) = 2.611e-002 - Total CO2 (mol/kg) = 1.244e-002 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.250e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66 - Iterations = 41 - Gamma iterations = 7 - Osmotic coefficient = 1.96085 - Density of water = 0.99706 - Total H = 9.543554e-001 - Total O = 5.028376e-001 - -----------------------------Distribution of species---------------------------- - - MacInnes MacInnes - MacInnes Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.262e-006 1.567e-007 -5.279 -6.805 -1.526 9.89 - H+ 1.708e-009 4.211e-008 -8.767 -7.376 1.392 0.00 - H2O 5.551e+001 6.550e-001 1.744 -0.184 0.000 18.07 -Br 5.120e-002 - Br- 5.120e-002 7.185e-002 -1.291 -1.144 0.147 28.00 -C(4) 1.244e-002 - MgCO3 9.875e-003 9.875e-003 -2.005 -2.005 0.000 -17.09 - HCO3- 1.440e-003 7.767e-005 -2.842 -4.110 -1.268 48.57 - CO3-2 1.123e-003 8.445e-008 -2.950 -7.073 -4.124 15.46 - CO2 2.469e-006 1.096e-005 -5.608 -4.960 0.647 30.26 -Ca 2.841e-003 - Ca+2 2.841e-003 4.647e-002 -2.547 -1.333 1.214 -12.14 -Cl 6.221e+000 - Cl- 6.221e+000 4.787e+000 0.794 0.680 -0.114 20.76 -K 1.765e-001 - K+ 1.765e-001 2.284e-001 -0.753 -0.641 0.112 14.58 -Mg 3.065e+000 - Mg+2 3.053e+000 1.380e+002 0.485 2.140 1.655 -15.35 - MgCO3 9.875e-003 9.875e-003 -2.005 -2.005 0.000 -17.09 - MgOH+ 2.675e-003 3.332e-003 -2.573 -2.477 0.095 (0) -Na 1.721e+000 - Na+ 1.721e+000 7.762e+000 0.236 0.890 0.654 2.88 -S(6) 7.367e-001 - SO4-2 7.367e-001 1.282e-003 -0.133 -2.892 -2.759 31.77 - HSO4- 4.725e-009 5.143e-009 -8.326 -8.289 0.037 42.47 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite 0.00 -4.22 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.40 -4.17 -1.78 K2SO4 - Bischofite -2.06 2.40 4.46 MgCl2:6H2O - Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.59 -11.47 -10.88 Mg(OH)2 - Burkeite -6.75 -7.52 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -1.89 2.44 4.33 KMgCl3:6H2O - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite 3.74 -13.34 -17.08 CaMg(CO3)2 - Epsomite -0.16 -2.04 -1.88 MgSO4:7H2O - Gaylussite -5.20 -14.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.01 -6.82 -3.80 NaK3(SO4)2 - Glauberite -0.09 -5.34 -5.25 Na2Ca(SO4)2 - Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O - H2O(g) -1.69 -0.18 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.22 -1.85 -1.63 MgSO4:6H2O - Kainite -1.07 -1.26 -0.19 KMgClSO4:3H2O - Kalicinite -5.03 -15.09 -10.06 KHCO3 - Kieserite -0.81 -0.94 -0.12 MgSO4:H2O - Labile_S -1.14 -6.82 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.60 -1.49 -0.89 MgSO4:4H2O - Leonite -1.68 -5.66 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.90 -4.93 -7.83 MgCO3 - Mirabilite -1.74 -2.95 -1.21 Na2SO4:10H2O - Misenite -58.82 -69.63 -10.81 K8H6(SO4)7 - Nahcolite -2.82 -13.56 -10.74 NaHCO3 - Natron -6.31 -7.13 -0.82 Na2CO3:10H2O - Nesquehonite -0.32 -5.48 -5.17 MgCO3:3H2O - Pentahydrite -0.39 -1.67 -1.28 MgSO4:5H2O - Pirssonite -4.83 -14.07 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.75 -14.94 -5.19 Ca(OH)2 - Schoenite -1.70 -6.03 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.86 0.04 0.90 KCl - Syngenite -1.14 -8.58 -7.45 K2Ca(SO4)2:H2O - Trona -7.84 -19.22 -11.38 Na3H(CO3)2:2H2O - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 1.377 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex18.out b/phreeqc3-examples/examples_pc/ex18.out deleted file mode 100644 index 2fefafbd..00000000 --- a/phreeqc3-examples/examples_pc/ex18.out +++ /dev/null @@ -1,560 +0,0 @@ - Input file: ..\examples\ex18 - Output file: ex18.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 18.--Inverse modeling of Madison aquifer - SOLUTION 1 Recharge number 3 - units mmol/kgw - temp 9.9 - pe 0. - pH 7.55 - Ca 1.2 - Mg 1.01 - Na 0.02 - K 0.02 - Fe(2) 0.001 - Cl 0.02 - S(6) 0.16 - S(-2) 0 - C(4) 4.30 - isotope 13C -7.0 1.4 - isotope 34S 9.7 0.9 - SOLUTION 2 Mysse - units mmol/kgw - temp 63. - pH 6.61 - pe 0. - redox S(6)/S(-2) - Ca 11.28 - Mg 4.54 - Na 31.89 - K 2.54 - Fe(2) 0.0004 - Cl 17.85 - S(6) 19.86 - S(-2) 0.26 - C(4) 6.87 - isotope 13C -2.3 0.2 - isotope 34S(6) 16.3 1.5 - isotope 34S(-2) -22.1 7 - INVERSE_MODELING 1 - solutions 1 2 - uncertainty 0.05 - range - isotopes - 13C - 34S - balances - Fe(2) 1.0 - ph 0.1 - phases - Dolomite dis 13C 3.0 2 - Calcite pre 13C -1.5 1 - Anhydrite dis 34S 13.5 2 - CH2O dis 13C -25.0 5 - Goethite - Pyrite pre 34S -22. 2 - CaX2 pre - Ca.75Mg.25X2 pre - MgX2 pre - NaX - Halite - Sylvite - PHASES - Sylvite - KCl = K+ + Cl- - log_k 0.0 - CH2O - CH2O + H2O = CO2 + 4H+ + 4e- - log_k 0.0 - EXCHANGE_SPECIES - 0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2 - log_k 0.0 - END ------ -TITLE ------ - - Example 18.--Inverse modeling of Madison aquifer - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Recharge number 3 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C(4) 4.300e-003 4.300e-003 - Ca 1.200e-003 1.200e-003 - Cl 2.000e-005 2.000e-005 - Fe(2) 1.000e-006 1.000e-006 - K 2.000e-005 2.000e-005 - Mg 1.010e-003 1.010e-003 - Na 2.000e-005 2.000e-005 - S(6) 1.600e-004 1.600e-004 - -----------------------------Description of solution---------------------------- - - pH = 7.550 - pe = 0.000 - Specific Conductance (uS/cm, 9 oC) = 272 - Density (g/cm3) = 0.99999 - Volume (L) = 1.00057 - Activity of water = 1.000 - Ionic strength = 6.547e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.016e-003 - Total CO2 (mol/kg) = 4.300e-003 - Temperature (deg C) = 9.90 - Electrical balance (eq) = 1.061e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 - Iterations = 8 - Total H = 1.110164e+002 - Total O = 5.551946e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.126e-007 1.034e-007 -6.948 -6.985 -0.037 -4.98 - H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.02 -C(4) 4.300e-003 - HCO3- 3.929e-003 3.622e-003 -2.406 -2.441 -0.035 23.01 - CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001 35.36 - MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93 - CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96 - CO3-2 5.766e-006 4.167e-006 -5.239 -5.380 -0.141 -6.79 - CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66 - MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07 - FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0) - NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41 - FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0) - NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67 -Ca 1.200e-003 - Ca+2 1.152e-003 8.322e-004 -2.939 -3.080 -0.141 -18.31 - CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96 - CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78 - CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66 - CaOH+ 5.327e-009 4.900e-009 -8.274 -8.310 -0.036 (0) - CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0) -Cl 2.000e-005 - Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037 17.40 - FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0) -Fe(2) 1.000e-006 - Fe+2 7.296e-007 5.297e-007 -6.137 -6.276 -0.139 -23.19 - FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0) - FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0) - FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0) - FeOH+ 1.965e-009 1.811e-009 -8.707 -8.742 -0.036 (0) - FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0) - Fe(OH)2 1.369e-013 1.371e-013 -12.864 -12.863 0.001 (0) - FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0) - Fe(OH)3- 1.677e-016 1.545e-016 -15.775 -15.811 -0.036 (0) -H(0) 1.316e-018 - H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001 28.63 -K 2.000e-005 - K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037 8.43 - KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0) -Mg 1.010e-003 - Mg+2 9.661e-004 7.009e-004 -3.015 -3.154 -0.139 -21.10 - MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93 - MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11 - MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07 - MgOH+ 2.324e-008 2.147e-008 -7.634 -7.668 -0.034 (0) -Na 2.000e-005 - Na+ 1.982e-005 1.825e-005 -4.703 -4.739 -0.036 -2.33 - NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41 - NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16 - NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67 - NaOH 1.885e-022 1.888e-022 -21.725 -21.724 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001 28.94 -S(6) 1.600e-004 - SO4-2 1.364e-004 9.822e-005 -3.865 -4.008 -0.143 11.51 - CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78 - MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11 - KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0) - NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16 - FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0) - HSO4- 2.151e-010 1.978e-010 -9.667 -9.704 -0.036 38.92 - CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0) - FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(283 K, 1 atm) - - Anhydrite -2.97 -7.09 -4.12 CaSO4 - Aragonite -0.21 -8.46 -8.25 CaCO3 - Calcite -0.05 -8.46 -8.41 CaCO3 - CH2O -33.73 -33.73 0.00 CH2O - CO2(g) -2.26 -3.53 -1.27 CO2 - Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2 - Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O - H2(g) -15.13 -18.18 -3.05 H2 - H2O(g) -1.91 -0.00 1.91 H2O - Halite -11.01 -9.47 1.54 NaCl - Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O - O2(g) -58.39 -61.15 -2.76 O2 - Siderite -0.86 -11.66 -10.79 FeCO3 - Sylvite -9.47 -9.47 0.00 KCl - - -Initial solution 2. Mysse - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C(4) 6.870e-003 6.870e-003 - Ca 1.128e-002 1.128e-002 - Cl 1.785e-002 1.785e-002 - Fe(2) 4.000e-007 4.000e-007 - K 2.540e-003 2.540e-003 - Mg 4.540e-003 4.540e-003 - Na 3.189e-002 3.189e-002 - S(-2) 2.600e-004 2.600e-004 - S(6) 1.986e-002 1.986e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.610 - pe = 0.000 - Specific Conductance (uS/cm, 63 oC) = 10081 - Density (g/cm3) = 0.98527 - Volume (L) = 1.02100 - Activity of water = 0.999 - Ionic strength = 7.389e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.299e-003 - Total CO2 (mol/kg) = 6.870e-003 - Temperature (deg C) = 63.00 - Electrical balance (eq) = 3.202e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12 - Iterations = 8 - Total H = 1.110179e+002 - Total O = 5.560453e+001 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - S(-2)/S(6) -3.6474 -0.2433 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.980e-007 4.607e-007 -6.223 -6.337 -0.113 -3.62 - H+ 2.965e-007 2.455e-007 -6.528 -6.610 -0.082 0.00 - H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000 18.35 -C(4) 6.870e-003 - HCO3- 4.604e-003 3.656e-003 -2.337 -2.437 -0.100 26.24 - CO2 1.740e-003 1.770e-003 -2.759 -2.752 0.007 23.72 - CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66 - NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41 - MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11 - CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51 - CO3-2 2.728e-006 1.085e-006 -5.564 -5.965 -0.401 -2.63 - MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09 - NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12 - FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0) - FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0) -Ca 1.128e-002 - Ca+2 7.604e-003 3.039e-003 -2.119 -2.517 -0.398 -17.56 - CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42 - CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66 - CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51 - CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0) - CaOH+ 2.614e-009 2.051e-009 -8.583 -8.688 -0.105 (0) -Cl 1.785e-002 - Cl- 1.785e-002 1.382e-002 -1.748 -1.859 -0.111 18.29 - FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0) -Fe(2) 4.000e-007 - Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0) - Fe+2 6.004e-008 2.467e-008 -7.222 -7.608 -0.386 -19.91 - FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0) - FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0) - Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0) - FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0) - FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0) - FeOH+ 4.987e-010 3.937e-010 -9.302 -9.405 -0.103 (0) - Fe(OH)2 2.514e-013 2.557e-013 -12.600 -12.592 0.007 (0) - FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0) - Fe(OH)3- 6.814e-017 5.380e-017 -16.167 -16.269 -0.103 (0) -H(0) 1.182e-009 - H2 5.912e-010 6.013e-010 -9.228 -9.221 0.007 28.58 -K 2.540e-003 - K+ 2.393e-003 1.848e-003 -2.621 -2.733 -0.112 10.02 - KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0) -Mg 4.540e-003 - MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77 - Mg+2 2.094e-003 8.664e-004 -2.679 -3.062 -0.383 -22.47 - MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11 - MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09 - MgOH+ 3.332e-007 2.685e-007 -6.477 -6.571 -0.094 (0) -Na 3.189e-002 - Na+ 3.074e-002 2.426e-002 -1.512 -1.615 -0.103 0.16 - NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89 - NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41 - NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12 - NaOH 1.099e-018 1.118e-018 -17.959 -17.952 0.007 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.070 -63.062 0.007 32.51 -S(-2) 2.600e-004 - HS- 1.483e-004 1.143e-004 -3.829 -3.942 -0.113 21.39 - H2S 1.111e-004 1.130e-004 -3.954 -3.947 0.007 37.26 - Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0) - Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0) - S-2 1.456e-009 5.657e-010 -8.837 -9.247 -0.411 (0) -S(6) 1.986e-002 - SO4-2 1.296e-002 5.003e-003 -1.887 -2.301 -0.413 16.30 - CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42 - MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77 - NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89 - KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0) - HSO4- 3.883e-007 3.047e-007 -6.411 -6.516 -0.105 41.70 - FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0) - CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0) - FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(336 K, 1 atm) - - Anhydrite -0.07 -4.82 -4.75 CaSO4 - Aragonite 0.19 -8.48 -8.67 CaCO3 - Calcite 0.31 -8.48 -8.79 CaCO3 - CH2O -14.60 -14.60 0.00 CH2O - CO2(g) -0.97 -2.75 -1.79 CO2 - Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2 - FeS(ppt) -1.02 -4.94 -3.92 FeS - Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O - H2(g) -6.08 -9.22 -3.14 H2 - H2O(g) -0.65 -0.00 0.65 H2O - H2S(g) -2.62 -10.55 -7.94 H2S - Halite -5.07 -3.47 1.59 NaCl - Mackinawite -0.29 -4.94 -4.65 FeS - Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O - O2(g) -59.99 -63.06 -3.07 O2 - Pyrite 7.98 -9.57 -17.54 FeS2 - Siderite -2.48 -13.57 -11.10 FeCO3 - Sulfur -2.12 1.98 4.09 S - Sylvite -4.59 -4.59 0.00 KCl - - ---------------------------------------------- -Beginning of inverse modeling 1 calculations. ---------------------------------------------- - -Using Cl1 standard precision optimization routine. - -Solution 1: Recharge number 3 - - Input Delta Input+Delta - pH 7.550e+000 + 0.000e+000 = 7.550e+000 - Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 4.300e-003 + 0.000e+000 = 4.300e-003 - Ca 1.200e-003 + 0.000e+000 = 1.200e-003 - Cl 2.000e-005 + 0.000e+000 = 2.000e-005 - Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006 - Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 2.000e-005 + 0.000e+000 = 2.000e-005 - Mg 1.010e-003 + 0.000e+000 = 1.010e-003 - Na 2.000e-005 + 0.000e+000 = 2.000e-005 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 1.600e-004 + 0.000e+000 = 1.600e-004 - X 0.000e+000 + 0.000e+000 = 0.000e+000 - 13C(-4) -7 + 0 = -7 - 13C(4) -7 + 0 = -7 - 34S(-2) 9.7 + 0 = 9.7 - 34S(6) 9.7 + 0 = 9.7 - -Solution 2: Mysse - - Input Delta Input+Delta - pH 6.610e+000 + 0.000e+000 = 6.610e+000 - Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 6.870e-003 + 0.000e+000 = 6.870e-003 - Ca 1.128e-002 + 0.000e+000 = 1.128e-002 - Cl 1.785e-002 + 0.000e+000 = 1.785e-002 - Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007 - Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 - H(0) 1.182e-009 + 0.000e+000 = 1.182e-009 - K 2.540e-003 + 0.000e+000 = 2.540e-003 - Mg 4.540e-003 + 0.000e+000 = 4.540e-003 - Na 3.189e-002 + -1.216e-003 = 3.067e-002 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004 - S(6) 1.986e-002 + 9.930e-004 = 2.085e-002 - X 0.000e+000 + 0.000e+000 = 0.000e+000 - 13C(-4) -2.3 + 0 = -2.3 - 13C(4) -2.3 + 0 = -2.3 - 34S(-2) -22.1 + 0 = -22.1 - 34S(6) 16.3 + 0 = 16.3 - -Isotopic composition of phases: - 13C Dolomite 3 + 0 = 3 - 13C Calcite -1.5 + 0 = -1.5 - 34S Anhydrite 13.5 + -0.704733 = 12.7953 - 13C CH2O -25 + 3.85425 = -21.1457 - 34S Pyrite -22 + 2 = -20 - -Solution fractions: Minimum Maximum - Solution 1 1.000e+000 9.999e-001 1.000e+000 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - Dolomite 1.120e-002 1.022e-002 1.195e-002 CaMg(CO3)2 - Calcite -2.404e-002 -2.597e-002 -2.111e-002 CaCO3 - Anhydrite 2.292e-002 2.036e-002 2.377e-002 CaSO4 - CH2O 4.208e-003 2.467e-003 5.795e-003 CH2O - Goethite 9.829e-004 5.106e-004 1.414e-003 FeOOH - Pyrite -9.835e-004 -1.413e-003 -5.123e-004 FeS2 - MgX2 -7.672e-003 -8.598e-003 -6.972e-003 MgX2 - NaX 1.534e-002 1.394e-002 1.720e-002 NaX - Halite 1.531e-002 1.429e-002 1.633e-002 NaCl - Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl - -Redox mole transfers: - Fe(3) 9.829e-004 - H(0) -1.182e-009 - S(-2) -2.227e-003 - -Sum of residuals (epsilons in documentation): 2.303e+000 -Sum of delta/uncertainty limit: 4.414e+000 -Maximum fractional error in element concentration: 5.000e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Solution 1: Recharge number 3 - - Input Delta Input+Delta - pH 7.550e+000 + 0.000e+000 = 7.550e+000 - Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 4.300e-003 + 0.000e+000 = 4.300e-003 - Ca 1.200e-003 + 0.000e+000 = 1.200e-003 - Cl 2.000e-005 + 0.000e+000 = 2.000e-005 - Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006 - Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 - H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - K 2.000e-005 + 0.000e+000 = 2.000e-005 - Mg 1.010e-003 + 0.000e+000 = 1.010e-003 - Na 2.000e-005 + 0.000e+000 = 2.000e-005 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(6) 1.600e-004 + 0.000e+000 = 1.600e-004 - X 0.000e+000 + 0.000e+000 = 0.000e+000 - 13C(-4) -7 + 0 = -7 - 13C(4) -7 + 0 = -7 - 34S(-2) 9.7 + 0 = 9.7 - 34S(6) 9.7 + 0 = 9.7 - -Solution 2: Mysse - - Input Delta Input+Delta - pH 6.610e+000 + 0.000e+000 = 6.610e+000 - Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003 - C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 - C(4) 6.870e-003 + -3.353e-004 = 6.535e-003 - Ca 1.128e-002 + 0.000e+000 = 1.128e-002 - Cl 1.785e-002 + 0.000e+000 = 1.785e-002 - Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007 - Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 - H(0) 1.182e-009 + 0.000e+000 = 1.182e-009 - K 2.540e-003 + 0.000e+000 = 2.540e-003 - Mg 4.540e-003 + 0.000e+000 = 4.540e-003 - Na 3.189e-002 + -1.216e-003 = 3.067e-002 - O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 - S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004 - S(6) 1.986e-002 + 9.930e-004 = 2.085e-002 - X 0.000e+000 + 0.000e+000 = 0.000e+000 - 13C(-4) -2.3 + 0 = -2.3 - 13C(4) -2.3 + 0 = -2.3 - 34S(-2) -22.1 + 0 = -22.1 - 34S(6) 16.3 + 0 = 16.3 - -Isotopic composition of phases: - 13C Dolomite 3 + 2 = 5 - 13C Calcite -1.5 + -1 = -2.5 - 34S Anhydrite 13.5 + -0.147137 = 13.3529 - 13C CH2O -25 + 5 = -20 - 34S Pyrite -22 + 2 = -20 - -Solution fractions: Minimum Maximum - Solution 1 1.000e+000 1.000e+000 1.000e+000 - Solution 2 1.000e+000 1.000e+000 1.000e+000 - -Phase mole transfers: Minimum Maximum - Dolomite 5.448e-003 4.995e-003 5.843e-003 CaMg(CO3)2 - Calcite -1.215e-002 -1.336e-002 -1.065e-002 CaCO3 - Anhydrite 2.254e-002 2.036e-002 2.298e-002 CaSO4 - CH2O 3.489e-003 2.467e-003 4.303e-003 CH2O - Goethite 7.913e-004 5.106e-004 1.016e-003 FeOOH - Pyrite -7.919e-004 -1.016e-003 -5.123e-004 FeS2 - Ca.75Mg.25X2 -7.672e-003 -8.598e-003 -6.972e-003 Ca.75Mg.25X2 - NaX 1.534e-002 1.394e-002 1.720e-002 NaX - Halite 1.531e-002 1.429e-002 1.633e-002 NaCl - Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl - -Redox mole transfers: - Fe(3) 7.913e-004 - H(0) -1.182e-009 - S(-2) -1.844e-003 - -Sum of residuals (epsilons in documentation): 3.290e+000 -Sum of delta/uncertainty limit: 7.340e+000 -Maximum fractional error in element concentration: 5.000e-002 - -Model contains minimum number of phases. -=============================================================================== - - -Summary of inverse modeling: - - Number of models found: 2 - Number of minimal models found: 2 - Number of infeasible sets of phases saved: 28 - Number of calls to cl1: 80 ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.657 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex19.out b/phreeqc3-examples/examples_pc/ex19.out deleted file mode 100644 index f323b4c2..00000000 --- a/phreeqc3-examples/examples_pc/ex19.out +++ /dev/null @@ -1,74 +0,0 @@ - Input file: ..\examples\ex19 - Output file: ex19.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for - Cd sorption on loamy sand. Calculates Example 7.1 - from Appelo and Postma, 2005. Data from Christensen, 1984. - SURFACE_MASTER_SPECIES - Linear Linear - Freundlich Freundlich - Langmuir Langmuir - SURFACE_SPECIES - Linear = Linear - Linear + Cd+2 = LinearCd+2 - log_k -100.7 # log10(0.2) - 100 - mole_balance LinearCdCl2 - Freundlich = Freundlich - Freundlich + 0.722 Cd+2 = FreundlichCd+2 - log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100 - no_check - mole_balance FreundlichCdCl2 - Langmuir = Langmuir - Langmuir + Cd+2 = LangmuirCd+2 - log_k 6.56 # log10(112.4 / 30.9e-6) - mole_balance LangmuirCdCl2 - SURFACE 1 - Linear 1e100 1 1 - Freundlich 1e100 1 1 - Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6 - no_edl - SOLUTION 1 - pH 6 - Ca 1 - Cl 2 - REACTION 1 - CdCl2 1 - 0.7e-6 in 20 - USER_GRAPH Example 19 - -headings Linear Freundlich Langmuir - -chart_title "Sorption Isotherms" - -axis_titles "Dissolved Cd, in micrograms per kilogram water" "Sorbed Cd, in micrograms per gram soil" - -plot_tsv_file ex19_meas.tsv - -axis_scale x_axis 0 40 - -axis_scale y_axis 0 6 - -initial_solutions true - -start - 10 x = act("Cd+2") * 112.4e6 - 20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2 - 30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2 - 40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2 - -end - PRINT - reset false -------------------------------- -End of Run after 0.691 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex19b.out b/phreeqc3-examples/examples_pc/ex19b.out deleted file mode 100644 index f6ebae38..00000000 --- a/phreeqc3-examples/examples_pc/ex19b.out +++ /dev/null @@ -1,172 +0,0 @@ - Input file: ..\examples\ex19b - Output file: ex19b.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil - PRINT - reset false - - ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0 -Excess meq Ca in DL = 0 -Excess meq Cl in DL = 0 -Surface charge = 0 -Total Ca in/on organic matter = 0 CEC on OM = Zero divide in BASIC line - 70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'. -Value set to zero. - 0 %. - - ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0 -Excess meq Ca in DL = 0 -Excess meq Cl in DL = 0 -Surface charge = 0 -Total Ca in/on organic matter = 0 CEC on OM = 0 %. - - ug Cd/L = 1.1240e-001 ug Cd/g = 2.0660e-001 Kd (L/kg) = 1.8381e+003 ug Cd/g in DL = 8.5947e-004 -Excess meq Ca in DL = 1.3249e-005 -Excess meq Cl in DL = -1.8095e-006 -Surface charge = -1.5062e-005 -Total Ca in/on organic matter = 1.2741e-006 CEC on OM = Zero divide in BASIC line - 70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'. -Value set to zero. - 0 %. - - ug Cd/L = 4.1724e+000 ug Cd/g = 7.2867e+000 Kd (L/kg) = 1.7464e+003 ug Cd/g in DL = 3.1870e-002 -Excess meq Ca in DL = 1.3232e-005 -Excess meq Cl in DL = -1.8088e-006 -Surface charge = -1.5045e-005 -Total Ca in/on organic matter = 1.2674e-006 CEC on OM = 4.5507e+000 %. - - ug Cd/L = 8.4928e+000 ug Cd/g = 1.4100e+001 Kd (L/kg) = 1.6602e+003 ug Cd/g in DL = 6.4803e-002 -Excess meq Ca in DL = 1.3215e-005 -Excess meq Cl in DL = -1.8082e-006 -Surface charge = -1.5028e-005 -Total Ca in/on organic matter = 1.2609e-006 CEC on OM = 4.5274e+000 %. - - ug Cd/L = 1.3073e+001 ug Cd/g = 2.0647e+001 Kd (L/kg) = 1.5794e+003 ug Cd/g in DL = 9.9645e-002 -Excess meq Ca in DL = 1.3197e-005 -Excess meq Cl in DL = -1.8076e-006 -Surface charge = -1.5010e-005 -Total Ca in/on organic matter = 1.2547e-006 CEC on OM = 4.5051e+000 %. - - ug Cd/L = 1.7910e+001 ug Cd/g = 2.6932e+001 Kd (L/kg) = 1.5037e+003 ug Cd/g in DL = 1.3636e-001 -Excess meq Ca in DL = 1.3180e-005 -Excess meq Cl in DL = -1.8069e-006 -Surface charge = -1.4992e-005 -Total Ca in/on organic matter = 1.2487e-006 CEC on OM = 4.4837e+000 %. - - ug Cd/L = 2.2997e+001 ug Cd/g = 3.2959e+001 Kd (L/kg) = 1.4332e+003 ug Cd/g in DL = 1.7490e-001 -Excess meq Ca in DL = 1.3162e-005 -Excess meq Cl in DL = -1.8063e-006 -Surface charge = -1.4974e-005 -Total Ca in/on organic matter = 1.2430e-006 CEC on OM = 4.4632e+000 %. - - ug Cd/L = 2.8328e+001 ug Cd/g = 3.8738e+001 Kd (L/kg) = 1.3675e+003 ug Cd/g in DL = 2.1520e-001 -Excess meq Ca in DL = 1.3144e-005 -Excess meq Cl in DL = -1.8056e-006 -Surface charge = -1.4956e-005 -Total Ca in/on organic matter = 1.2376e-006 CEC on OM = 4.4437e+000 %. - - ug Cd/L = 3.3892e+001 ug Cd/g = 4.4277e+001 Kd (L/kg) = 1.3064e+003 ug Cd/g in DL = 2.5719e-001 -Excess meq Ca in DL = 1.3125e-005 -Excess meq Cl in DL = -1.8049e-006 -Surface charge = -1.4938e-005 -Total Ca in/on organic matter = 1.2324e-006 CEC on OM = 4.4250e+000 %. - - ug Cd/L = 3.9679e+001 ug Cd/g = 4.9588e+001 Kd (L/kg) = 1.2497e+003 ug Cd/g in DL = 3.0076e-001 -Excess meq Ca in DL = 1.3107e-005 -Excess meq Cl in DL = -1.8042e-006 -Surface charge = -1.4919e-005 -Total Ca in/on organic matter = 1.2274e-006 CEC on OM = 4.4071e+000 %. - - ug Cd/L = 4.5678e+001 ug Cd/g = 5.4682e+001 Kd (L/kg) = 1.1971e+003 ug Cd/g in DL = 3.4584e-001 -Excess meq Ca in DL = 1.3089e-005 -Excess meq Cl in DL = -1.8036e-006 -Surface charge = -1.4901e-005 -Total Ca in/on organic matter = 1.2226e-006 CEC on OM = 4.3899e+000 %. - - ug Cd/L = 5.1877e+001 ug Cd/g = 5.9571e+001 Kd (L/kg) = 1.1483e+003 ug Cd/g in DL = 3.9233e-001 -Excess meq Ca in DL = 1.3070e-005 -Excess meq Cl in DL = -1.8029e-006 -Surface charge = -1.4882e-005 -Total Ca in/on organic matter = 1.2180e-006 CEC on OM = 4.3736e+000 %. - - ug Cd/L = 5.8264e+001 ug Cd/g = 6.4268e+001 Kd (L/kg) = 1.1031e+003 ug Cd/g in DL = 4.4013e-001 -Excess meq Ca in DL = 1.3052e-005 -Excess meq Cl in DL = -1.8022e-006 -Surface charge = -1.4864e-005 -Total Ca in/on organic matter = 1.2137e-006 CEC on OM = 4.3578e+000 %. - - ug Cd/L = 6.4826e+001 ug Cd/g = 6.8784e+001 Kd (L/kg) = 1.0611e+003 ug Cd/g in DL = 4.8915e-001 -Excess meq Ca in DL = 1.3033e-005 -Excess meq Cl in DL = -1.8015e-006 -Surface charge = -1.4845e-005 -Total Ca in/on organic matter = 1.2095e-006 CEC on OM = 4.3428e+000 %. - - ug Cd/L = 7.1553e+001 ug Cd/g = 7.3133e+001 Kd (L/kg) = 1.0221e+003 ug Cd/g in DL = 5.3930e-001 -Excess meq Ca in DL = 1.3015e-005 -Excess meq Cl in DL = -1.8008e-006 -Surface charge = -1.4827e-005 -Total Ca in/on organic matter = 1.2054e-006 CEC on OM = 4.3283e+000 %. - - ug Cd/L = 7.8434e+001 ug Cd/g = 7.7323e+001 Kd (L/kg) = 9.8584e+002 ug Cd/g in DL = 5.9050e-001 -Excess meq Ca in DL = 1.2996e-005 -Excess meq Cl in DL = -1.8001e-006 -Surface charge = -1.4809e-005 -Total Ca in/on organic matter = 1.2016e-006 CEC on OM = 4.3144e+000 %. - - ug Cd/L = 8.5458e+001 ug Cd/g = 8.1368e+001 Kd (L/kg) = 9.5214e+002 ug Cd/g in DL = 6.4265e-001 -Excess meq Ca in DL = 1.2978e-005 -Excess meq Cl in DL = -1.7994e-006 -Surface charge = -1.4790e-005 -Total Ca in/on organic matter = 1.1978e-006 CEC on OM = 4.3010e+000 %. - - ug Cd/L = 9.2615e+001 ug Cd/g = 8.5276e+001 Kd (L/kg) = 9.2076e+002 ug Cd/g in DL = 6.9570e-001 -Excess meq Ca in DL = 1.2960e-005 -Excess meq Cl in DL = -1.7987e-006 -Surface charge = -1.4772e-005 -Total Ca in/on organic matter = 1.1942e-006 CEC on OM = 4.2881e+000 %. - - ug Cd/L = 9.9896e+001 ug Cd/g = 8.9056e+001 Kd (L/kg) = 8.9149e+002 ug Cd/g in DL = 7.4956e-001 -Excess meq Ca in DL = 1.2942e-005 -Excess meq Cl in DL = -1.7981e-006 -Surface charge = -1.4754e-005 -Total Ca in/on organic matter = 1.1908e-006 CEC on OM = 4.2756e+000 %. - - ug Cd/L = 1.0729e+002 ug Cd/g = 9.2718e+001 Kd (L/kg) = 8.6416e+002 ug Cd/g in DL = 8.0418e-001 -Excess meq Ca in DL = 1.2924e-005 -Excess meq Cl in DL = -1.7974e-006 -Surface charge = -1.4736e-005 -Total Ca in/on organic matter = 1.1874e-006 CEC on OM = 4.2636e+000 %. - - ug Cd/L = 1.1480e+002 ug Cd/g = 9.6270e+001 Kd (L/kg) = 8.3860e+002 ug Cd/g in DL = 8.5949e-001 -Excess meq Ca in DL = 1.2906e-005 -Excess meq Cl in DL = -1.7967e-006 -Surface charge = -1.4719e-005 -Total Ca in/on organic matter = 1.1842e-006 CEC on OM = 4.2519e+000 %. - - ug Cd/L = 1.2240e+002 ug Cd/g = 9.9718e+001 Kd (L/kg) = 8.1466e+002 ug Cd/g in DL = 9.1543e-001 -Excess meq Ca in DL = 1.2888e-005 -Excess meq Cl in DL = -1.7960e-006 -Surface charge = -1.4701e-005 -Total Ca in/on organic matter = 1.1810e-006 CEC on OM = 4.2406e+000 %. -------------------------------- -End of Run after 0.876 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex2.out b/phreeqc3-examples/examples_pc/ex2.out deleted file mode 100644 index c017b2c9..00000000 --- a/phreeqc3-examples/examples_pc/ex2.out +++ /dev/null @@ -1,4255 +0,0 @@ - Input file: ..\examples\ex2 - Output file: ex2.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 2.--Temperature dependence of solubility - of gypsum and anhydrite - SOLUTION 1 Pure water - pH 7.0 - temp 25.0 - EQUILIBRIUM_PHASES 1 - Gypsum 0.0 1.0 - Anhydrite 0.0 1.0 - REACTION_TEMPERATURE 1 - 25.0 75.0 in 51 steps - SELECTED_OUTPUT - file ex2.sel - temperature - si anhydrite gypsum - USER_GRAPH 1 Example 2 - -headings Temperature Gypsum Anhydrite - -chart_title "Gypsum-Anhydrite Stability" - -axis_scale x_axis 25 75 5 0 - -axis_scale y_axis auto 0.05 0.1 - -axis_titles "Temperature, in degrees celsius" "Saturation index" - -initial_solutions false - -start - 10 graph_x TC - 20 graph_y SI("Gypsum") SI("Anhydrite") - -end - END ------ -TITLE ------ - - Example 2.--Temperature dependence of solubility - of gypsum and anhydrite - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Pure water - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.30 -4.58 -4.28 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.855e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.508e-002 1.455e-002 - S 1.508e-002 1.455e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.066 Charge balance - pe = 10.745 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 2161 - Density (g/cm3) = 0.99909 - Volume (L) = 0.96829 - Activity of water = 1.000 - Ionic strength = 4.183e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070706e+002 - Total O = 5.359351e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.431e-007 1.178e-007 -6.844 -6.929 -0.084 -3.90 - H+ 9.974e-008 8.587e-008 -7.001 -7.066 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Ca 1.508e-002 - Ca+2 1.046e-002 5.176e-003 -1.981 -2.286 -0.305 -17.66 - CaSO4 4.627e-003 4.672e-003 -2.335 -2.331 0.004 7.50 - CaOH+ 1.203e-008 1.000e-008 -7.920 -8.000 -0.080 (0) - CaHSO4+ 3.172e-009 2.637e-009 -8.499 -8.579 -0.080 (0) -H(0) 3.354e-039 - H2 1.677e-039 1.693e-039 -38.776 -38.771 0.004 28.61 -O(0) 2.878e-015 - O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -118.111 -118.195 -0.084 20.77 - H2S 0.000e+000 0.000e+000 -118.324 -118.320 0.004 37.16 - S-2 0.000e+000 0.000e+000 -123.735 -124.047 -0.312 (0) -S(6) 1.508e-002 - SO4-2 1.046e-002 5.075e-003 -1.981 -2.295 -0.314 14.66 - CaSO4 4.627e-003 4.672e-003 -2.335 -2.331 0.004 7.50 - HSO4- 5.096e-008 4.237e-008 -7.293 -7.373 -0.080 40.44 - CaHSO4+ 3.172e-009 2.637e-009 -8.499 -8.579 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.30 -4.58 -4.28 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.67 -38.77 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -117.27 -125.26 -7.99 H2S - O2(g) -11.95 -14.84 -2.89 O2 - Sulfur -87.58 -82.70 4.88 S - - -Reaction step 2. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.29 -4.58 -4.29 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.854e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.513e-002 1.459e-002 - S 1.513e-002 1.459e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.052 Charge balance - pe = 10.676 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 26 oC) = 2212 - Density (g/cm3) = 0.99883 - Volume (L) = 0.96855 - Activity of water = 1.000 - Ionic strength = 4.188e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 26.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070708e+002 - Total O = 5.359376e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.497e-007 1.232e-007 -6.825 -6.910 -0.085 -3.86 - H+ 1.030e-007 8.862e-008 -6.987 -7.052 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Ca 1.513e-002 - Ca+2 1.047e-002 5.174e-003 -1.980 -2.286 -0.306 -17.65 - CaSO4 4.658e-003 4.703e-003 -2.332 -2.328 0.004 7.54 - CaOH+ 1.166e-008 9.686e-009 -7.933 -8.014 -0.080 (0) - CaHSO4+ 3.344e-009 2.779e-009 -8.476 -8.556 -0.080 (0) -H(0) 4.855e-039 - H2 2.428e-039 2.451e-039 -38.615 -38.611 0.004 28.60 -O(0) 2.880e-015 - O2 1.440e-015 1.454e-015 -14.842 -14.837 0.004 30.48 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -117.585 -117.669 -0.085 20.81 - H2S 0.000e+000 0.000e+000 -117.797 -117.793 0.004 37.17 - S-2 0.000e+000 0.000e+000 -123.192 -123.505 -0.313 (0) -S(6) 1.513e-002 - SO4-2 1.047e-002 5.073e-003 -1.980 -2.295 -0.315 14.78 - CaSO4 4.658e-003 4.703e-003 -2.332 -2.328 0.004 7.54 - HSO4- 5.376e-008 4.468e-008 -7.270 -7.350 -0.080 40.50 - CaHSO4+ 3.344e-009 2.779e-009 -8.476 -8.556 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(299 K, 1 atm) - - Anhydrite -0.29 -4.58 -4.29 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.51 -38.61 -3.10 H2 - H2O(g) -1.48 -0.00 1.48 H2O - H2S(g) -116.73 -124.72 -7.99 H2S - O2(g) -11.94 -14.84 -2.90 O2 - Sulfur -87.20 -82.34 4.86 S - - -Reaction step 3. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.28 -4.58 -4.30 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.854e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.517e-002 1.463e-002 - S 1.517e-002 1.463e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.039 Charge balance - pe = 10.607 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 27 oC) = 2262 - Density (g/cm3) = 0.99856 - Volume (L) = 0.96882 - Activity of water = 1.000 - Ionic strength = 4.191e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 27.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070709e+002 - Total O = 5.359398e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.564e-007 1.287e-007 -6.806 -6.890 -0.085 -3.83 - H+ 1.063e-007 9.143e-008 -6.974 -7.039 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.08 -Ca 1.517e-002 - Ca+2 1.048e-002 5.172e-003 -1.980 -2.286 -0.307 -17.64 - CaSO4 4.688e-003 4.733e-003 -2.329 -2.325 0.004 7.57 - CaOH+ 1.130e-008 9.384e-009 -7.947 -8.028 -0.081 (0) - CaHSO4+ 3.525e-009 2.929e-009 -8.453 -8.533 -0.081 (0) -H(0) 7.015e-039 - H2 3.507e-039 3.541e-039 -38.455 -38.451 0.004 28.60 -O(0) 2.879e-015 - O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 30.55 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -117.061 -117.146 -0.085 20.85 - H2S 0.000e+000 0.000e+000 -117.273 -117.269 0.004 37.17 - S-2 0.000e+000 0.000e+000 -122.652 -122.966 -0.314 (0) -S(6) 1.517e-002 - SO4-2 1.048e-002 5.070e-003 -1.980 -2.295 -0.315 14.90 - CaSO4 4.688e-003 4.733e-003 -2.329 -2.325 0.004 7.57 - HSO4- 5.670e-008 4.710e-008 -7.246 -7.327 -0.081 40.57 - CaHSO4+ 3.525e-009 2.929e-009 -8.453 -8.533 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(300 K, 1 atm) - - Anhydrite -0.28 -4.58 -4.30 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.35 -38.45 -3.11 H2 - H2O(g) -1.45 -0.00 1.45 H2O - H2S(g) -116.20 -124.18 -7.99 H2S - O2(g) -11.93 -14.84 -2.91 O2 - Sulfur -86.81 -81.98 4.84 S - - -Reaction step 4. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.27 -4.58 -4.31 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.520e-002 1.466e-002 - S 1.520e-002 1.466e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.025 Charge balance - pe = 10.540 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 28 oC) = 2313 - Density (g/cm3) = 0.99828 - Volume (L) = 0.96909 - Activity of water = 1.000 - Ionic strength = 4.194e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 28.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070711e+002 - Total O = 5.359419e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.634e-007 1.344e-007 -6.787 -6.872 -0.085 -3.79 - H+ 1.096e-007 9.431e-008 -6.960 -7.025 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.08 -Ca 1.520e-002 - Ca+2 1.049e-002 5.168e-003 -1.979 -2.287 -0.307 -17.62 - CaSO4 4.716e-003 4.762e-003 -2.326 -2.322 0.004 7.61 - CaOH+ 1.095e-008 9.091e-009 -7.961 -8.041 -0.081 (0) - CaHSO4+ 3.715e-009 3.085e-009 -8.430 -8.511 -0.081 (0) -H(0) 1.008e-038 - H2 5.039e-039 5.088e-039 -38.298 -38.293 0.004 28.60 -O(0) 2.897e-015 - O2 1.449e-015 1.463e-015 -14.839 -14.835 0.004 30.63 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -116.547 -116.632 -0.085 20.89 - H2S 0.000e+000 0.000e+000 -116.758 -116.753 0.004 37.18 - S-2 0.000e+000 0.000e+000 -122.122 -122.436 -0.314 (0) -S(6) 1.520e-002 - SO4-2 1.049e-002 5.067e-003 -1.979 -2.295 -0.316 15.00 - CaSO4 4.716e-003 4.762e-003 -2.326 -2.322 0.004 7.61 - HSO4- 5.978e-008 4.964e-008 -7.223 -7.304 -0.081 40.63 - CaHSO4+ 3.715e-009 3.085e-009 -8.430 -8.511 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(301 K, 1 atm) - - Anhydrite -0.27 -4.58 -4.31 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.19 -38.29 -3.11 H2 - H2O(g) -1.43 -0.00 1.43 H2O - H2S(g) -115.67 -123.66 -7.99 H2S - O2(g) -11.92 -14.83 -2.91 O2 - Sulfur -86.44 -81.62 4.81 S - - -Reaction step 5. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.26 -4.58 -4.32 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.524e-002 1.469e-002 - S 1.524e-002 1.469e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.012 Charge balance - pe = 10.471 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 29 oC) = 2364 - Density (g/cm3) = 0.99800 - Volume (L) = 0.96938 - Activity of water = 1.000 - Ionic strength = 4.197e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 29.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.070712e+002 - Total O = 5.359438e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.707e-007 1.403e-007 -6.768 -6.853 -0.085 -3.76 - H+ 1.131e-007 9.725e-008 -6.947 -7.012 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.09 -Ca 1.524e-002 - Ca+2 1.049e-002 5.164e-003 -1.979 -2.287 -0.308 -17.61 - CaSO4 4.744e-003 4.790e-003 -2.324 -2.320 0.004 7.64 - CaOH+ 1.061e-008 8.809e-009 -7.974 -8.055 -0.081 (0) - CaHSO4+ 3.913e-009 3.248e-009 -8.408 -8.488 -0.081 (0) -H(0) 1.457e-038 - H2 7.284e-039 7.355e-039 -38.138 -38.133 0.004 28.60 -O(0) 2.865e-015 - O2 1.433e-015 1.446e-015 -14.844 -14.840 0.004 30.70 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -116.021 -116.106 -0.085 20.93 - H2S 0.000e+000 0.000e+000 -116.231 -116.227 0.004 37.18 - S-2 0.000e+000 0.000e+000 -121.580 -121.894 -0.315 (0) -S(6) 1.524e-002 - SO4-2 1.049e-002 5.063e-003 -1.979 -2.296 -0.316 15.11 - CaSO4 4.744e-003 4.790e-003 -2.324 -2.320 0.004 7.64 - HSO4- 6.302e-008 5.231e-008 -7.201 -7.281 -0.081 40.69 - CaHSO4+ 3.913e-009 3.248e-009 -8.408 -8.488 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(302 K, 1 atm) - - Anhydrite -0.26 -4.58 -4.32 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.02 -38.13 -3.11 H2 - H2O(g) -1.40 -0.00 1.40 H2O - H2S(g) -115.13 -123.12 -7.98 H2S - O2(g) -11.92 -14.84 -2.92 O2 - Sulfur -86.05 -81.26 4.79 S - - -Reaction step 6. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.25 -4.58 -4.33 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.527e-002 1.472e-002 - S 1.527e-002 1.472e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.999 Charge balance - pe = 10.404 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 30 oC) = 2415 - Density (g/cm3) = 0.99770 - Volume (L) = 0.96967 - Activity of water = 1.000 - Ionic strength = 4.198e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 30.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070713e+002 - Total O = 5.359456e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.781e-007 1.464e-007 -6.749 -6.835 -0.085 -3.73 - H+ 1.166e-007 1.003e-007 -6.933 -6.999 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.09 -Ca 1.527e-002 - Ca+2 1.050e-002 5.160e-003 -1.979 -2.287 -0.308 -17.61 - CaSO4 4.770e-003 4.816e-003 -2.322 -2.317 0.004 7.68 - CaOH+ 1.029e-008 8.537e-009 -7.988 -8.069 -0.081 (0) - CaHSO4+ 4.120e-009 3.419e-009 -8.385 -8.466 -0.081 (0) -H(0) 2.088e-038 - H2 1.044e-038 1.054e-038 -37.981 -37.977 0.004 28.60 -O(0) 2.870e-015 - O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 30.77 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -115.510 -115.595 -0.085 20.97 - H2S 0.000e+000 0.000e+000 -115.718 -115.714 0.004 37.18 - S-2 0.000e+000 0.000e+000 -121.052 -121.368 -0.315 (0) -S(6) 1.527e-002 - SO4-2 1.050e-002 5.059e-003 -1.979 -2.296 -0.317 15.20 - CaSO4 4.770e-003 4.816e-003 -2.322 -2.317 0.004 7.68 - HSO4- 6.642e-008 5.511e-008 -7.178 -7.259 -0.081 40.74 - CaHSO4+ 4.120e-009 3.419e-009 -8.385 -8.466 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(303 K, 1 atm) - - Anhydrite -0.25 -4.58 -4.33 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.87 -37.98 -3.11 H2 - H2O(g) -1.38 -0.00 1.38 H2O - H2S(g) -114.61 -122.59 -7.98 H2S - O2(g) -11.91 -14.84 -2.93 O2 - Sulfur -85.68 -80.91 4.77 S - - -Reaction step 7. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.24 -4.58 -4.35 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.529e-002 1.475e-002 - S 1.529e-002 1.475e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.986 Charge balance - pe = 10.337 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 31 oC) = 2466 - Density (g/cm3) = 0.99740 - Volume (L) = 0.96998 - Activity of water = 1.000 - Ionic strength = 4.199e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 31.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070714e+002 - Total O = 5.359471e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.858e-007 1.526e-007 -6.731 -6.816 -0.085 -3.71 - H+ 1.202e-007 1.033e-007 -6.920 -6.986 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.10 -Ca 1.529e-002 - Ca+2 1.050e-002 5.154e-003 -1.979 -2.288 -0.309 -17.60 - CaSO4 4.794e-003 4.841e-003 -2.319 -2.315 0.004 7.71 - CaOH+ 9.975e-009 8.275e-009 -8.001 -8.082 -0.081 (0) - CaHSO4+ 4.337e-009 3.597e-009 -8.363 -8.444 -0.081 (0) -H(0) 2.989e-038 - H2 1.494e-038 1.509e-038 -37.826 -37.821 0.004 28.60 -O(0) 2.866e-015 - O2 1.433e-015 1.447e-015 -14.844 -14.840 0.004 30.84 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -114.999 -115.085 -0.085 21.00 - H2S 0.000e+000 0.000e+000 -115.207 -115.202 0.004 37.19 - S-2 0.000e+000 0.000e+000 -120.526 -120.842 -0.316 (0) -S(6) 1.529e-002 - SO4-2 1.050e-002 5.053e-003 -1.979 -2.296 -0.318 15.29 - CaSO4 4.794e-003 4.841e-003 -2.319 -2.315 0.004 7.71 - HSO4- 6.998e-008 5.805e-008 -7.155 -7.236 -0.081 40.80 - CaHSO4+ 4.337e-009 3.597e-009 -8.363 -8.444 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(304 K, 1 atm) - - Anhydrite -0.24 -4.58 -4.35 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.71 -37.82 -3.11 H2 - H2O(g) -1.35 -0.00 1.35 H2O - H2S(g) -114.09 -122.07 -7.98 H2S - O2(g) -11.91 -14.84 -2.93 O2 - Sulfur -85.30 -80.56 4.74 S - - -Reaction step 8. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.23 -4.59 -4.36 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.532e-002 1.477e-002 - S 1.532e-002 1.477e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.973 Charge balance - pe = 10.272 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 32 oC) = 2517 - Density (g/cm3) = 0.99708 - Volume (L) = 0.97029 - Activity of water = 1.000 - Ionic strength = 4.200e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 32.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070715e+002 - Total O = 5.359485e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.938e-007 1.591e-007 -6.713 -6.798 -0.086 -3.68 - H+ 1.239e-007 1.065e-007 -6.907 -6.973 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.11 -Ca 1.532e-002 - Ca+2 1.050e-002 5.148e-003 -1.979 -2.288 -0.309 -17.59 - CaSO4 4.817e-003 4.864e-003 -2.317 -2.313 0.004 7.74 - CaOH+ 9.673e-009 8.021e-009 -8.014 -8.096 -0.081 (0) - CaHSO4+ 4.563e-009 3.784e-009 -8.341 -8.422 -0.081 (0) -H(0) 4.251e-038 - H2 2.125e-038 2.146e-038 -37.673 -37.668 0.004 28.60 -O(0) 2.887e-015 - O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 30.91 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -114.500 -114.585 -0.086 21.04 - H2S 0.000e+000 0.000e+000 -114.706 -114.702 0.004 37.19 - S-2 0.000e+000 0.000e+000 -120.011 -120.327 -0.316 (0) -S(6) 1.532e-002 - SO4-2 1.050e-002 5.047e-003 -1.979 -2.297 -0.318 15.38 - CaSO4 4.817e-003 4.864e-003 -2.317 -2.313 0.004 7.74 - HSO4- 7.371e-008 6.113e-008 -7.132 -7.214 -0.081 40.85 - CaHSO4+ 4.563e-009 3.784e-009 -8.341 -8.422 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(305 K, 1 atm) - - Anhydrite -0.23 -4.59 -4.36 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.55 -37.67 -3.12 H2 - H2O(g) -1.33 -0.00 1.33 H2O - H2S(g) -113.58 -121.56 -7.98 H2S - O2(g) -11.90 -14.84 -2.94 O2 - Sulfur -84.94 -80.21 4.72 S - - -Reaction step 9. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.22 -4.59 -4.37 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.534e-002 1.479e-002 - S 1.534e-002 1.479e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.960 Charge balance - pe = 10.206 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 33 oC) = 2568 - Density (g/cm3) = 0.99676 - Volume (L) = 0.97060 - Activity of water = 1.000 - Ionic strength = 4.199e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 33.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070716e+002 - Total O = 5.359497e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.020e-007 1.658e-007 -6.695 -6.780 -0.086 -3.66 - H+ 1.277e-007 1.097e-007 -6.894 -6.960 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.11 -Ca 1.534e-002 - Ca+2 1.050e-002 5.142e-003 -1.979 -2.289 -0.310 -17.58 - CaSO4 4.839e-003 4.886e-003 -2.315 -2.311 0.004 7.77 - CaOH+ 9.381e-009 7.777e-009 -8.028 -8.109 -0.081 (0) - CaHSO4+ 4.799e-009 3.978e-009 -8.319 -8.400 -0.081 (0) -H(0) 6.054e-038 - H2 3.027e-038 3.056e-038 -37.519 -37.515 0.004 28.60 -O(0) 2.887e-015 - O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 30.97 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -113.997 -114.083 -0.086 21.07 - H2S 0.000e+000 0.000e+000 -114.202 -114.198 0.004 37.19 - S-2 0.000e+000 0.000e+000 -119.492 -119.809 -0.317 (0) -S(6) 1.534e-002 - SO4-2 1.050e-002 5.041e-003 -1.979 -2.298 -0.319 15.46 - CaSO4 4.839e-003 4.886e-003 -2.315 -2.311 0.004 7.77 - HSO4- 7.763e-008 6.435e-008 -7.110 -7.191 -0.081 40.90 - CaHSO4+ 4.799e-009 3.978e-009 -8.319 -8.400 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(306 K, 1 atm) - - Anhydrite -0.22 -4.59 -4.37 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.40 -37.51 -3.12 H2 - H2O(g) -1.30 -0.00 1.30 H2O - H2S(g) -113.07 -121.04 -7.97 H2S - O2(g) -11.89 -14.84 -2.95 O2 - Sulfur -84.57 -79.87 4.70 S - - -Reaction step 10. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.21 -4.59 -4.38 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.536e-002 1.481e-002 - S 1.536e-002 1.481e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.947 Charge balance - pe = 10.139 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 34 oC) = 2619 - Density (g/cm3) = 0.99643 - Volume (L) = 0.97093 - Activity of water = 1.000 - Ionic strength = 4.198e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 34.00 - Electrical balance (eq) = -1.207e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.070717e+002 - Total O = 5.359508e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.104e-007 1.727e-007 -6.677 -6.763 -0.086 -3.64 - H+ 1.315e-007 1.129e-007 -6.881 -6.947 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.12 -Ca 1.536e-002 - Ca+2 1.050e-002 5.134e-003 -1.979 -2.290 -0.311 -17.58 - CaSO4 4.860e-003 4.907e-003 -2.313 -2.309 0.004 7.80 - CaOH+ 9.100e-009 7.541e-009 -8.041 -8.123 -0.082 (0) - CaHSO4+ 5.045e-009 4.181e-009 -8.297 -8.379 -0.082 (0) -H(0) 8.626e-038 - H2 4.313e-038 4.355e-038 -37.365 -37.361 0.004 28.60 -O(0) 2.870e-015 - O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 31.04 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -113.493 -113.579 -0.086 21.10 - H2S 0.000e+000 0.000e+000 -113.696 -113.692 0.004 37.20 - S-2 0.000e+000 0.000e+000 -118.973 -119.290 -0.317 (0) -S(6) 1.536e-002 - SO4-2 1.050e-002 5.034e-003 -1.979 -2.298 -0.319 15.53 - CaSO4 4.860e-003 4.907e-003 -2.313 -2.309 0.004 7.80 - HSO4- 8.173e-008 6.773e-008 -7.088 -7.169 -0.082 40.95 - CaHSO4+ 5.045e-009 4.181e-009 -8.297 -8.379 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(307 K, 1 atm) - - Anhydrite -0.21 -4.59 -4.38 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.24 -37.36 -3.12 H2 - H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -112.55 -120.53 -7.97 H2S - O2(g) -11.89 -14.84 -2.95 O2 - Sulfur -84.20 -79.52 4.68 S - - -Reaction step 11. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.20 -4.59 -4.39 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.537e-002 1.482e-002 - S 1.537e-002 1.482e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.935 Charge balance - pe = -2.375 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 35 oC) = 2670 - Density (g/cm3) = 0.99609 - Volume (L) = 0.97127 - Activity of water = 1.000 - Ionic strength = 4.197e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 35.00 - Electrical balance (eq) = -1.167e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 52 - Total H = 1.070717e+002 - Total O = 5.359517e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.191e-007 1.798e-007 -6.659 -6.745 -0.086 -3.62 - H+ 1.354e-007 1.163e-007 -6.868 -6.935 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.12 -Ca 1.537e-002 - Ca+2 1.049e-002 5.126e-003 -1.979 -2.290 -0.311 -17.57 - CaSO4 4.879e-003 4.927e-003 -2.312 -2.307 0.004 7.83 - CaOH+ 8.829e-009 7.314e-009 -8.054 -8.136 -0.082 (0) - CaHSO4+ 5.302e-009 4.392e-009 -8.276 -8.357 -0.082 (0) -H(0) 9.680e-013 - H2 4.840e-013 4.887e-013 -12.315 -12.311 0.004 28.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.640 -64.636 0.004 31.10 -S(-2) 6.431e-014 - HS- 3.948e-014 3.239e-014 -13.404 -13.490 -0.086 21.12 - H2S 2.483e-014 2.507e-014 -13.605 -13.601 0.004 37.20 - S-2 1.357e-019 6.527e-020 -18.867 -19.185 -0.318 (0) -S(6) 1.537e-002 - SO4-2 1.049e-002 5.026e-003 -1.979 -2.299 -0.320 15.60 - CaSO4 4.879e-003 4.927e-003 -2.312 -2.307 0.004 7.83 - HSO4- 8.602e-008 7.127e-008 -7.065 -7.147 -0.082 40.99 - CaHSO4+ 5.302e-009 4.392e-009 -8.276 -8.357 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(308 K, 1 atm) - - Anhydrite -0.20 -4.59 -4.39 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -9.19 -12.31 -3.12 H2 - H2O(g) -1.26 -0.00 1.26 H2O - H2S(g) -12.45 -20.42 -7.97 H2S - O2(g) -61.68 -64.64 -2.96 O2 - Sulfur -9.14 -4.48 4.66 S - - -Reaction step 12. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.19 -4.59 -4.40 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.538e-002 1.484e-002 - S 1.538e-002 1.484e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.922 Charge balance - pe = 10.010 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 36 oC) = 2720 - Density (g/cm3) = 0.99574 - Volume (L) = 0.97161 - Activity of water = 1.000 - Ionic strength = 4.194e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 36.00 - Electrical balance (eq) = -1.210e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.070718e+002 - Total O = 5.359524e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.281e-007 1.871e-007 -6.642 -6.728 -0.086 -3.60 - H+ 1.394e-007 1.197e-007 -6.856 -6.922 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.13 -Ca 1.538e-002 - Ca+2 1.049e-002 5.118e-003 -1.979 -2.291 -0.312 -17.57 - CaSO4 4.897e-003 4.945e-003 -2.310 -2.306 0.004 7.86 - CaOH+ 8.567e-009 7.095e-009 -8.067 -8.149 -0.082 (0) - CaHSO4+ 5.570e-009 4.613e-009 -8.254 -8.336 -0.082 (0) -H(0) 1.727e-037 - H2 8.637e-038 8.721e-038 -37.064 -37.059 0.004 28.60 -O(0) 2.877e-015 - O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 31.16 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -112.507 -112.594 -0.086 21.15 - H2S 0.000e+000 0.000e+000 -112.707 -112.703 0.004 37.20 - S-2 0.000e+000 0.000e+000 -117.955 -118.274 -0.318 (0) -S(6) 1.538e-002 - SO4-2 1.049e-002 5.018e-003 -1.979 -2.300 -0.320 15.66 - CaSO4 4.897e-003 4.945e-003 -2.310 -2.306 0.004 7.86 - HSO4- 9.052e-008 7.497e-008 -7.043 -7.125 -0.082 41.04 - CaHSO4+ 5.570e-009 4.613e-009 -8.254 -8.336 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(309 K, 1 atm) - - Anhydrite -0.19 -4.59 -4.40 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.94 -37.06 -3.12 H2 - H2O(g) -1.23 -0.00 1.23 H2O - H2S(g) -111.55 -119.52 -7.97 H2S - O2(g) -11.87 -14.84 -2.96 O2 - Sulfur -83.47 -78.84 4.63 S - - -Reaction step 13. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.18 -4.59 -4.42 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.539e-002 1.485e-002 - S 1.539e-002 1.485e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.910 Charge balance - pe = 9.977 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 37 oC) = 2771 - Density (g/cm3) = 0.99539 - Volume (L) = 0.97196 - Activity of water = 1.000 - Ionic strength = 4.191e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 37.00 - Electrical balance (eq) = -1.209e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070718e+002 - Total O = 5.359529e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.374e-007 1.947e-007 -6.624 -6.711 -0.086 -3.59 - H+ 1.434e-007 1.231e-007 -6.843 -6.910 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.14 -Ca 1.539e-002 - Ca+2 1.048e-002 5.109e-003 -1.980 -2.292 -0.312 -17.57 - CaSO4 4.914e-003 4.961e-003 -2.309 -2.304 0.004 7.88 - CaOH+ 8.315e-009 6.884e-009 -8.080 -8.162 -0.082 (0) - CaHSO4+ 5.848e-009 4.842e-009 -8.233 -8.315 -0.082 (0) -H(0) 2.109e-037 - H2 1.054e-037 1.065e-037 -36.977 -36.973 0.004 28.60 -O(0) 3.845e-015 - O2 1.922e-015 1.941e-015 -14.716 -14.712 0.004 31.22 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -112.270 -112.356 -0.086 21.17 - H2S 0.000e+000 0.000e+000 -112.468 -112.464 0.004 37.20 - S-2 0.000e+000 0.000e+000 -117.703 -118.022 -0.319 (0) -S(6) 1.539e-002 - SO4-2 1.048e-002 5.009e-003 -1.980 -2.300 -0.321 15.72 - CaSO4 4.914e-003 4.961e-003 -2.309 -2.304 0.004 7.88 - HSO4- 9.522e-008 7.883e-008 -7.021 -7.103 -0.082 41.08 - CaHSO4+ 5.848e-009 4.842e-009 -8.233 -8.315 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(310 K, 1 atm) - - Anhydrite -0.18 -4.59 -4.42 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.85 -36.97 -3.12 H2 - H2O(g) -1.21 -0.00 1.21 H2O - H2S(g) -111.30 -119.27 -7.97 H2S - O2(g) -11.74 -14.71 -2.97 O2 - Sulfur -83.30 -78.69 4.61 S - - -Reaction step 14. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.17 -4.59 -4.43 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.851e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.485e-002 - S 1.540e-002 1.485e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.898 Charge balance - pe = 9.881 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 38 oC) = 2822 - Density (g/cm3) = 0.99502 - Volume (L) = 0.97232 - Activity of water = 1.000 - Ionic strength = 4.188e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 38.00 - Electrical balance (eq) = -1.212e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070718e+002 - Total O = 5.359533e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.470e-007 2.024e-007 -6.607 -6.694 -0.086 -3.58 - H+ 1.475e-007 1.266e-007 -6.831 -6.898 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.14 -Ca 1.540e-002 - Ca+2 1.047e-002 5.099e-003 -1.980 -2.293 -0.312 -17.57 - CaSO4 4.929e-003 4.977e-003 -2.307 -2.303 0.004 7.91 - CaOH+ 8.072e-009 6.681e-009 -8.093 -8.175 -0.082 (0) - CaHSO4+ 6.139e-009 5.081e-009 -8.212 -8.294 -0.082 (0) -H(0) 3.435e-037 - H2 1.718e-037 1.734e-037 -36.765 -36.761 0.004 28.59 -O(0) 2.873e-015 - O2 1.437e-015 1.450e-015 -14.843 -14.838 0.004 31.28 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -111.531 -111.618 -0.086 21.19 - H2S 0.000e+000 0.000e+000 -111.727 -111.723 0.004 37.21 - S-2 0.000e+000 0.000e+000 -116.948 -117.268 -0.319 (0) -S(6) 1.540e-002 - SO4-2 1.047e-002 4.999e-003 -1.980 -2.301 -0.321 15.78 - CaSO4 4.929e-003 4.977e-003 -2.307 -2.303 0.004 7.91 - HSO4- 1.001e-007 8.288e-008 -6.999 -7.082 -0.082 41.12 - CaHSO4+ 6.139e-009 5.081e-009 -8.212 -8.294 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(311 K, 1 atm) - - Anhydrite -0.17 -4.59 -4.43 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.64 -36.76 -3.13 H2 - H2O(g) -1.18 -0.00 1.18 H2O - H2S(g) -110.55 -118.52 -7.97 H2S - O2(g) -11.86 -14.84 -2.97 O2 - Sulfur -82.76 -78.17 4.59 S - - -Reaction step 15. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.16 -4.60 -4.44 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.486e-002 - S 1.540e-002 1.486e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.885 Charge balance - pe = 9.817 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 39 oC) = 2872 - Density (g/cm3) = 0.99465 - Volume (L) = 0.97268 - Activity of water = 1.000 - Ionic strength = 4.184e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 39.00 - Electrical balance (eq) = -1.211e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070719e+002 - Total O = 5.359535e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.569e-007 2.105e-007 -6.590 -6.677 -0.087 -3.56 - H+ 1.517e-007 1.302e-007 -6.819 -6.885 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.15 -Ca 1.540e-002 - Ca+2 1.046e-002 5.089e-003 -1.981 -2.293 -0.313 -17.57 - CaSO4 4.943e-003 4.991e-003 -2.306 -2.302 0.004 7.94 - CaOH+ 7.837e-009 6.484e-009 -8.106 -8.188 -0.082 (0) - CaHSO4+ 6.441e-009 5.329e-009 -8.191 -8.273 -0.082 (0) -H(0) 4.828e-037 - H2 2.414e-037 2.437e-037 -36.617 -36.613 0.004 28.59 -O(0) 2.872e-015 - O2 1.436e-015 1.450e-015 -14.843 -14.839 0.004 31.34 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -111.048 -111.135 -0.087 21.21 - H2S 0.000e+000 0.000e+000 -111.242 -111.238 0.004 37.21 - S-2 0.000e+000 0.000e+000 -116.450 -116.770 -0.320 (0) -S(6) 1.540e-002 - SO4-2 1.046e-002 4.989e-003 -1.981 -2.302 -0.321 15.83 - CaSO4 4.943e-003 4.991e-003 -2.306 -2.302 0.004 7.94 - HSO4- 1.053e-007 8.711e-008 -6.978 -7.060 -0.082 41.15 - CaHSO4+ 6.441e-009 5.329e-009 -8.191 -8.273 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(312 K, 1 atm) - - Anhydrite -0.16 -4.60 -4.44 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.49 -36.61 -3.13 H2 - H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -110.06 -118.02 -7.96 H2S - O2(g) -11.86 -14.84 -2.98 O2 - Sulfur -82.40 -77.83 4.57 S - - -Reaction step 16. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.15 -4.60 -4.45 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.486e-002 - S 1.540e-002 1.486e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.874 Charge balance - pe = 9.754 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 40 oC) = 2923 - Density (g/cm3) = 0.99427 - Volume (L) = 0.97305 - Activity of water = 1.000 - Ionic strength = 4.179e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 40.00 - Electrical balance (eq) = -1.214e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070719e+002 - Total O = 5.359535e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.670e-007 2.187e-007 -6.573 -6.660 -0.087 -3.55 - H+ 1.560e-007 1.338e-007 -6.807 -6.874 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.16 -Ca 1.540e-002 - Ca+2 1.045e-002 5.078e-003 -1.981 -2.294 -0.313 -17.57 - CaSO4 4.956e-003 5.004e-003 -2.305 -2.301 0.004 7.96 - CaOH+ 7.610e-009 6.295e-009 -8.119 -8.201 -0.082 (0) - CaHSO4+ 6.755e-009 5.587e-009 -8.170 -8.253 -0.082 (0) -H(0) 6.772e-037 - H2 3.386e-037 3.419e-037 -36.470 -36.466 0.004 28.59 -O(0) 2.869e-015 - O2 1.434e-015 1.448e-015 -14.843 -14.839 0.004 31.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -110.568 -110.655 -0.087 21.23 - H2S 0.000e+000 0.000e+000 -110.760 -110.755 0.004 37.21 - S-2 0.000e+000 0.000e+000 -115.954 -116.274 -0.320 (0) -S(6) 1.540e-002 - SO4-2 1.045e-002 4.978e-003 -1.981 -2.303 -0.322 15.88 - CaSO4 4.956e-003 5.004e-003 -2.305 -2.301 0.004 7.96 - HSO4- 1.106e-007 9.153e-008 -6.956 -7.038 -0.082 41.19 - CaHSO4+ 6.755e-009 5.587e-009 -8.170 -8.253 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(313 K, 1 atm) - - Anhydrite -0.15 -4.60 -4.45 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.34 -36.47 -3.13 H2 - H2O(g) -1.14 -0.00 1.14 H2O - H2S(g) -109.57 -117.53 -7.96 H2S - O2(g) -11.85 -14.84 -2.98 O2 - Sulfur -82.05 -77.50 4.55 S - - -Reaction step 17. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.14 -4.60 -4.46 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.485e-002 - S 1.540e-002 1.485e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.862 Charge balance - pe = 9.691 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 41 oC) = 2973 - Density (g/cm3) = 0.99388 - Volume (L) = 0.97343 - Activity of water = 1.000 - Ionic strength = 4.174e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 41.00 - Electrical balance (eq) = -1.213e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070719e+002 - Total O = 5.359534e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.775e-007 2.273e-007 -6.557 -6.643 -0.087 -3.55 - H+ 1.603e-007 1.375e-007 -6.795 -6.862 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.16 -Ca 1.540e-002 - Ca+2 1.043e-002 5.066e-003 -1.982 -2.295 -0.314 -17.57 - CaSO4 4.967e-003 5.015e-003 -2.304 -2.300 0.004 7.99 - CaOH+ 7.392e-009 6.113e-009 -8.131 -8.214 -0.083 (0) - CaHSO4+ 7.081e-009 5.856e-009 -8.150 -8.232 -0.083 (0) -H(0) 9.471e-037 - H2 4.735e-037 4.781e-037 -36.325 -36.320 0.004 28.59 -O(0) 2.871e-015 - O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 31.46 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -110.093 -110.179 -0.087 21.25 - H2S 0.000e+000 0.000e+000 -110.282 -110.278 0.004 37.22 - S-2 0.000e+000 0.000e+000 -115.463 -115.784 -0.321 (0) -S(6) 1.540e-002 - SO4-2 1.043e-002 4.967e-003 -1.982 -2.304 -0.322 15.92 - CaSO4 4.967e-003 5.015e-003 -2.304 -2.300 0.004 7.99 - HSO4- 1.163e-007 9.614e-008 -6.935 -7.017 -0.083 41.22 - CaHSO4+ 7.081e-009 5.856e-009 -8.150 -8.232 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(314 K, 1 atm) - - Anhydrite -0.14 -4.60 -4.46 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.19 -36.32 -3.13 H2 - H2O(g) -1.12 -0.00 1.12 H2O - H2S(g) -109.08 -117.04 -7.96 H2S - O2(g) -11.85 -14.84 -2.99 O2 - Sulfur -81.70 -77.17 4.53 S - - -Reaction step 18. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.13 -4.60 -4.48 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.540e-002 1.485e-002 - S 1.540e-002 1.485e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.850 Charge balance - pe = 9.629 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 42 oC) = 3023 - Density (g/cm3) = 0.99349 - Volume (L) = 0.97382 - Activity of water = 1.000 - Ionic strength = 4.168e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 42.00 - Electrical balance (eq) = -1.213e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070718e+002 - Total O = 5.359532e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.883e-007 2.360e-007 -6.540 -6.627 -0.087 -3.54 - H+ 1.647e-007 1.412e-007 -6.783 -6.850 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.17 -Ca 1.540e-002 - Ca+2 1.042e-002 5.054e-003 -1.982 -2.296 -0.314 -17.57 - CaSO4 4.977e-003 5.025e-003 -2.303 -2.299 0.004 8.01 - CaHSO4+ 7.420e-009 6.135e-009 -8.130 -8.212 -0.083 (0) - CaOH+ 7.181e-009 5.937e-009 -8.144 -8.226 -0.083 (0) -H(0) 1.318e-036 - H2 6.592e-037 6.656e-037 -36.181 -36.177 0.004 28.59 -O(0) 2.887e-015 - O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 31.51 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -109.624 -109.711 -0.087 21.26 - H2S 0.000e+000 0.000e+000 -109.811 -109.807 0.004 37.22 - S-2 0.000e+000 0.000e+000 -114.980 -115.301 -0.321 (0) -S(6) 1.540e-002 - SO4-2 1.042e-002 4.956e-003 -1.982 -2.305 -0.323 15.96 - CaSO4 4.977e-003 5.025e-003 -2.303 -2.299 0.004 8.01 - HSO4- 1.221e-007 1.010e-007 -6.913 -6.996 -0.083 41.26 - CaHSO4+ 7.420e-009 6.135e-009 -8.130 -8.212 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(315 K, 1 atm) - - Anhydrite -0.13 -4.60 -4.48 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.05 -36.18 -3.13 H2 - H2O(g) -1.09 -0.00 1.09 H2O - H2S(g) -108.60 -116.56 -7.96 H2S - O2(g) -11.84 -14.84 -2.99 O2 - Sulfur -81.36 -76.85 4.51 S - - -Reaction step 19. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.12 -4.60 -4.49 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.539e-002 1.484e-002 - S 1.539e-002 1.484e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.839 Charge balance - pe = 9.566 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 43 oC) = 3073 - Density (g/cm3) = 0.99308 - Volume (L) = 0.97421 - Activity of water = 1.000 - Ionic strength = 4.161e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 43.00 - Electrical balance (eq) = -1.214e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070718e+002 - Total O = 5.359527e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.994e-007 2.451e-007 -6.524 -6.611 -0.087 -3.54 - H+ 1.691e-007 1.450e-007 -6.772 -6.839 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.18 -Ca 1.539e-002 - Ca+2 1.040e-002 5.042e-003 -1.983 -2.297 -0.315 -17.57 - CaSO4 4.986e-003 5.034e-003 -2.302 -2.298 0.004 8.04 - CaHSO4+ 7.772e-009 6.424e-009 -8.109 -8.192 -0.083 (0) - CaOH+ 6.978e-009 5.768e-009 -8.156 -8.239 -0.083 (0) -H(0) 1.841e-036 - H2 9.203e-037 9.292e-037 -36.036 -36.032 0.004 28.59 -O(0) 2.875e-015 - O2 1.437e-015 1.451e-015 -14.842 -14.838 0.004 31.57 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -109.151 -109.238 -0.087 21.28 - H2S 0.000e+000 0.000e+000 -109.335 -109.331 0.004 37.22 - S-2 0.000e+000 0.000e+000 -114.491 -114.812 -0.321 (0) -S(6) 1.539e-002 - SO4-2 1.040e-002 4.943e-003 -1.983 -2.306 -0.323 15.99 - CaSO4 4.986e-003 5.034e-003 -2.302 -2.298 0.004 8.04 - HSO4- 1.282e-007 1.060e-007 -6.892 -6.975 -0.083 41.29 - CaHSO4+ 7.772e-009 6.424e-009 -8.109 -8.192 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(316 K, 1 atm) - - Anhydrite -0.12 -4.60 -4.49 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -32.90 -36.03 -3.13 H2 - H2O(g) -1.07 -0.00 1.07 H2O - H2S(g) -108.12 -116.08 -7.96 H2S - O2(g) -11.84 -14.84 -3.00 O2 - Sulfur -81.01 -76.52 4.49 S - - -Reaction step 20. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.11 -4.61 -4.50 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.538e-002 1.483e-002 - S 1.538e-002 1.483e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.827 Charge balance - pe = 9.504 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 44 oC) = 3122 - Density (g/cm3) = 0.99267 - Volume (L) = 0.97461 - Activity of water = 1.000 - Ionic strength = 4.154e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 44.00 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070718e+002 - Total O = 5.359521e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.109e-007 2.544e-007 -6.507 -6.594 -0.087 -3.53 - H+ 1.737e-007 1.488e-007 -6.760 -6.827 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.19 -Ca 1.538e-002 - Ca+2 1.039e-002 5.028e-003 -1.984 -2.299 -0.315 -17.58 - CaSO4 4.993e-003 5.041e-003 -2.302 -2.297 0.004 8.06 - CaHSO4+ 8.138e-009 6.724e-009 -8.090 -8.172 -0.083 (0) - CaOH+ 6.782e-009 5.604e-009 -8.169 -8.251 -0.083 (0) -H(0) 2.554e-036 - H2 1.277e-036 1.289e-036 -35.894 -35.890 0.004 28.59 -O(0) 2.886e-015 - O2 1.443e-015 1.457e-015 -14.841 -14.837 0.004 31.62 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -108.687 -108.774 -0.087 21.29 - H2S 0.000e+000 0.000e+000 -108.869 -108.865 0.004 37.22 - S-2 0.000e+000 0.000e+000 -114.012 -114.334 -0.322 (0) -S(6) 1.538e-002 - SO4-2 1.039e-002 4.931e-003 -1.984 -2.307 -0.324 16.02 - CaSO4 4.993e-003 5.041e-003 -2.302 -2.297 0.004 8.06 - HSO4- 1.346e-007 1.112e-007 -6.871 -6.954 -0.083 41.32 - CaHSO4+ 8.138e-009 6.724e-009 -8.090 -8.172 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(317 K, 1 atm) - - Anhydrite -0.11 -4.61 -4.50 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.76 -35.89 -3.13 H2 - H2O(g) -1.05 -0.00 1.05 H2O - H2S(g) -107.65 -115.60 -7.96 H2S - O2(g) -11.83 -14.84 -3.00 O2 - Sulfur -80.67 -76.20 4.46 S - - -Reaction step 21. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.10 -4.61 -4.51 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.537e-002 1.482e-002 - S 1.537e-002 1.482e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.816 Charge balance - pe = 9.443 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 45 oC) = 3171 - Density (g/cm3) = 0.99225 - Volume (L) = 0.97502 - Activity of water = 1.000 - Ionic strength = 4.147e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 45.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070717e+002 - Total O = 5.359514e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.227e-007 2.640e-007 -6.491 -6.578 -0.087 -3.53 - H+ 1.782e-007 1.527e-007 -6.749 -6.816 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.19 -Ca 1.537e-002 - Ca+2 1.037e-002 5.015e-003 -1.984 -2.300 -0.315 -17.58 - CaSO4 4.999e-003 5.047e-003 -2.301 -2.297 0.004 8.08 - CaHSO4+ 8.517e-009 7.036e-009 -8.070 -8.153 -0.083 (0) - CaOH+ 6.593e-009 5.446e-009 -8.181 -8.264 -0.083 (0) -H(0) 3.538e-036 - H2 1.769e-036 1.786e-036 -35.752 -35.748 0.004 28.59 -O(0) 2.894e-015 - O2 1.447e-015 1.461e-015 -14.839 -14.835 0.004 31.67 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -108.226 -108.313 -0.087 21.30 - H2S 0.000e+000 0.000e+000 -108.406 -108.402 0.004 37.23 - S-2 0.000e+000 0.000e+000 -113.535 -113.857 -0.322 (0) -S(6) 1.537e-002 - SO4-2 1.037e-002 4.918e-003 -1.984 -2.308 -0.324 16.05 - CaSO4 4.999e-003 5.047e-003 -2.301 -2.297 0.004 8.08 - HSO4- 1.413e-007 1.167e-007 -6.850 -6.933 -0.083 41.35 - CaHSO4+ 8.517e-009 7.036e-009 -8.070 -8.153 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(318 K, 1 atm) - - Anhydrite -0.10 -4.61 -4.51 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.62 -35.75 -3.13 H2 - H2O(g) -1.03 -0.00 1.03 H2O - H2S(g) -107.18 -115.13 -7.95 H2S - O2(g) -11.83 -14.84 -3.01 O2 - Sulfur -80.33 -75.88 4.44 S - - -Reaction step 22. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.09 -4.61 -4.53 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.535e-002 1.481e-002 - S 1.535e-002 1.481e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.805 Charge balance - pe = 9.382 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 46 oC) = 3220 - Density (g/cm3) = 0.99183 - Volume (L) = 0.97543 - Activity of water = 1.000 - Ionic strength = 4.139e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 46.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070717e+002 - Total O = 5.359505e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.348e-007 2.739e-007 -6.475 -6.562 -0.087 -3.53 - H+ 1.829e-007 1.567e-007 -6.738 -6.805 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.20 -Ca 1.535e-002 - Ca+2 1.035e-002 5.001e-003 -1.985 -2.301 -0.316 -17.58 - CaSO4 5.004e-003 5.052e-003 -2.301 -2.297 0.004 8.11 - CaHSO4+ 8.910e-009 7.359e-009 -8.050 -8.133 -0.083 (0) - CaOH+ 6.410e-009 5.294e-009 -8.193 -8.276 -0.083 (0) -H(0) 4.886e-036 - H2 2.443e-036 2.467e-036 -35.612 -35.608 0.004 28.59 -O(0) 2.908e-015 - O2 1.454e-015 1.468e-015 -14.837 -14.833 0.004 31.72 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -107.769 -107.856 -0.087 21.31 - H2S 0.000e+000 0.000e+000 -107.946 -107.942 0.004 37.23 - S-2 0.000e+000 0.000e+000 -113.063 -113.386 -0.323 (0) -S(6) 1.535e-002 - SO4-2 1.035e-002 4.904e-003 -1.985 -2.309 -0.324 16.07 - CaSO4 5.004e-003 5.052e-003 -2.301 -2.297 0.004 8.11 - HSO4- 1.482e-007 1.224e-007 -6.829 -6.912 -0.083 41.37 - CaHSO4+ 8.910e-009 7.359e-009 -8.050 -8.133 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(319 K, 1 atm) - - Anhydrite -0.09 -4.61 -4.53 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.47 -35.61 -3.13 H2 - H2O(g) -1.00 -0.00 1.00 H2O - H2S(g) -106.71 -114.66 -7.95 H2S - O2(g) -11.82 -14.83 -3.01 O2 - Sulfur -79.99 -75.57 4.42 S - - -Reaction step 23. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.08 -4.61 -4.54 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.533e-002 1.479e-002 - S 1.533e-002 1.479e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.794 Charge balance - pe = 9.318 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 47 oC) = 3269 - Density (g/cm3) = 0.99140 - Volume (L) = 0.97586 - Activity of water = 1.000 - Ionic strength = 4.130e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 47.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070716e+002 - Total O = 5.359495e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.473e-007 2.840e-007 -6.459 -6.547 -0.087 -3.53 - H+ 1.876e-007 1.607e-007 -6.727 -6.794 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.21 -Ca 1.533e-002 - Ca+2 1.032e-002 4.986e-003 -1.986 -2.302 -0.316 -17.59 - CaSO4 5.008e-003 5.056e-003 -2.300 -2.296 0.004 8.13 - CaHSO4+ 9.317e-009 7.693e-009 -8.031 -8.114 -0.083 (0) - CaOH+ 6.234e-009 5.148e-009 -8.205 -8.288 -0.083 (0) -H(0) 6.829e-036 - H2 3.414e-036 3.447e-036 -35.467 -35.463 0.004 28.59 -O(0) 2.842e-015 - O2 1.421e-015 1.435e-015 -14.847 -14.843 0.004 31.77 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -107.292 -107.379 -0.087 21.32 - H2S 0.000e+000 0.000e+000 -107.466 -107.462 0.004 37.23 - S-2 0.000e+000 0.000e+000 -112.571 -112.894 -0.323 (0) -S(6) 1.533e-002 - SO4-2 1.032e-002 4.890e-003 -1.986 -2.311 -0.325 16.08 - CaSO4 5.008e-003 5.056e-003 -2.300 -2.296 0.004 8.13 - HSO4- 1.554e-007 1.283e-007 -6.808 -6.892 -0.083 41.40 - CaHSO4+ 9.317e-009 7.693e-009 -8.031 -8.114 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(320 K, 1 atm) - - Anhydrite -0.08 -4.61 -4.54 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.33 -35.46 -3.13 H2 - H2O(g) -0.98 -0.00 0.98 H2O - H2S(g) -106.22 -114.17 -7.95 H2S - O2(g) -11.83 -14.84 -3.02 O2 - Sulfur -79.64 -75.24 4.40 S - - -Reaction step 24. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.07 -4.62 -4.55 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.852e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.531e-002 1.477e-002 - S 1.531e-002 1.477e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.783 Charge balance - pe = 9.258 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 48 oC) = 3317 - Density (g/cm3) = 0.99096 - Volume (L) = 0.97628 - Activity of water = 1.000 - Ionic strength = 4.121e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 48.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070715e+002 - Total O = 5.359483e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.602e-007 2.945e-007 -6.443 -6.531 -0.087 -3.54 - H+ 1.923e-007 1.647e-007 -6.716 -6.783 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.22 -Ca 1.531e-002 - Ca+2 1.030e-002 4.971e-003 -1.987 -2.304 -0.316 -17.60 - CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.15 - CaHSO4+ 9.739e-009 8.040e-009 -8.011 -8.095 -0.083 (0) - CaOH+ 6.064e-009 5.006e-009 -8.217 -8.300 -0.083 (0) -H(0) 9.367e-036 - H2 4.683e-036 4.728e-036 -35.329 -35.325 0.004 28.59 -O(0) 2.872e-015 - O2 1.436e-015 1.450e-015 -14.843 -14.839 0.004 31.83 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -106.846 -106.933 -0.087 21.33 - H2S 0.000e+000 0.000e+000 -107.018 -107.014 0.004 37.23 - S-2 0.000e+000 0.000e+000 -112.110 -112.433 -0.323 (0) -S(6) 1.531e-002 - SO4-2 1.030e-002 4.875e-003 -1.987 -2.312 -0.325 16.10 - CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.15 - HSO4- 1.630e-007 1.345e-007 -6.788 -6.871 -0.083 41.42 - CaHSO4+ 9.739e-009 8.040e-009 -8.011 -8.095 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(321 K, 1 atm) - - Anhydrite -0.07 -4.62 -4.55 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -32.19 -35.33 -3.14 H2 - H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -105.77 -113.72 -7.95 H2S - O2(g) -11.82 -14.84 -3.02 O2 - Sulfur -79.31 -74.93 4.38 S - - -Reaction step 25. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.06 -4.62 -4.56 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.529e-002 1.475e-002 - S 1.529e-002 1.475e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.773 Charge balance - pe = 9.227 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 49 oC) = 3365 - Density (g/cm3) = 0.99051 - Volume (L) = 0.97672 - Activity of water = 1.000 - Ionic strength = 4.111e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 49.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070714e+002 - Total O = 5.359470e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.734e-007 3.053e-007 -6.428 -6.515 -0.088 -3.54 - H+ 1.971e-007 1.688e-007 -6.705 -6.773 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.23 -Ca 1.529e-002 - Ca+2 1.028e-002 4.955e-003 -1.988 -2.305 -0.317 -17.60 - CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.17 - CaHSO4+ 1.018e-008 8.399e-009 -7.992 -8.076 -0.083 (0) - CaOH+ 5.900e-009 4.870e-009 -8.229 -8.312 -0.083 (0) -H(0) 1.126e-035 - H2 5.631e-036 5.685e-036 -35.249 -35.245 0.004 28.59 -O(0) 3.763e-015 - O2 1.881e-015 1.899e-015 -14.726 -14.721 0.004 31.88 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -106.629 -106.716 -0.088 21.33 - H2S 0.000e+000 0.000e+000 -106.798 -106.794 0.004 37.23 - S-2 0.000e+000 0.000e+000 -111.877 -112.201 -0.324 (0) -S(6) 1.529e-002 - SO4-2 1.028e-002 4.860e-003 -1.988 -2.313 -0.325 16.11 - CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.17 - HSO4- 1.708e-007 1.410e-007 -6.768 -6.851 -0.083 41.44 - CaHSO4+ 1.018e-008 8.399e-009 -7.992 -8.076 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(322 K, 1 atm) - - Anhydrite -0.06 -4.62 -4.56 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -32.11 -35.25 -3.14 H2 - H2O(g) -0.94 -0.00 0.94 H2O - H2S(g) -105.54 -113.49 -7.95 H2S - O2(g) -11.70 -14.72 -3.03 O2 - Sulfur -79.16 -74.79 4.36 S - - -Reaction step 26. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.05 -4.62 -4.58 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.526e-002 1.472e-002 - S 1.526e-002 1.472e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.762 Charge balance - pe = 9.136 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 3413 - Density (g/cm3) = 0.99006 - Volume (L) = 0.97716 - Activity of water = 1.000 - Ionic strength = 4.101e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 50.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070713e+002 - Total O = 5.359455e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.871e-007 3.164e-007 -6.412 -6.500 -0.088 -3.55 - H+ 2.020e-007 1.729e-007 -6.695 -6.762 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.23 -Ca 1.526e-002 - Ca+2 1.025e-002 4.939e-003 -1.989 -2.306 -0.317 -17.61 - CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.19 - CaHSO4+ 1.063e-008 8.770e-009 -7.974 -8.057 -0.083 (0) - CaOH+ 5.742e-009 4.738e-009 -8.241 -8.324 -0.083 (0) -H(0) 1.779e-035 - H2 8.897e-036 8.982e-036 -35.051 -35.047 0.004 28.59 -O(0) 2.843e-015 - O2 1.421e-015 1.435e-015 -14.847 -14.843 0.004 31.92 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -105.936 -106.024 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -106.103 -106.099 0.004 37.24 - S-2 0.000e+000 0.000e+000 -111.170 -111.494 -0.324 (0) -S(6) 1.526e-002 - SO4-2 1.025e-002 4.845e-003 -1.989 -2.315 -0.326 16.12 - CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.19 - HSO4- 1.790e-007 1.477e-007 -6.747 -6.831 -0.083 41.46 - CaHSO4+ 1.063e-008 8.770e-009 -7.974 -8.057 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 1 atm) - - Anhydrite -0.05 -4.62 -4.58 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.91 -35.05 -3.14 H2 - H2O(g) -0.92 -0.00 0.92 H2O - H2S(g) -104.84 -112.79 -7.95 H2S - O2(g) -11.81 -14.84 -3.03 O2 - Sulfur -78.65 -74.30 4.34 S - - -Reaction step 27. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.04 -4.62 -4.59 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.524e-002 1.470e-002 - S 1.524e-002 1.470e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.752 Charge balance - pe = 9.076 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 51 oC) = 3460 - Density (g/cm3) = 0.98960 - Volume (L) = 0.97761 - Activity of water = 1.000 - Ionic strength = 4.090e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 51.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070712e+002 - Total O = 5.359439e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.011e-007 3.278e-007 -6.397 -6.484 -0.088 -3.56 - H+ 2.069e-007 1.771e-007 -6.684 -6.752 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.24 -Ca 1.524e-002 - Ca+2 1.023e-002 4.923e-003 -1.990 -2.308 -0.317 -17.62 - CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.21 - CaHSO4+ 1.110e-008 9.154e-009 -7.955 -8.038 -0.084 (0) - CaOH+ 5.589e-009 4.611e-009 -8.253 -8.336 -0.084 (0) -H(0) 2.440e-035 - H2 1.220e-035 1.232e-035 -34.914 -34.910 0.004 28.59 -O(0) 2.841e-015 - O2 1.420e-015 1.434e-015 -14.848 -14.844 0.004 31.97 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -105.490 -105.577 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -105.653 -105.649 0.004 37.24 - S-2 0.000e+000 0.000e+000 -110.708 -111.032 -0.324 (0) -S(6) 1.524e-002 - SO4-2 1.023e-002 4.829e-003 -1.990 -2.316 -0.326 16.12 - CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.21 - HSO4- 1.875e-007 1.547e-007 -6.727 -6.811 -0.084 41.48 - CaHSO4+ 1.110e-008 9.154e-009 -7.955 -8.038 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(324 K, 1 atm) - - Anhydrite -0.04 -4.62 -4.59 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -31.77 -34.91 -3.14 H2 - H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -104.38 -112.33 -7.95 H2S - O2(g) -11.81 -14.84 -3.03 O2 - Sulfur -78.32 -73.99 4.32 S - - -Reaction step 28. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.03 -4.63 -4.60 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.853e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.521e-002 1.467e-002 - S 1.521e-002 1.467e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.742 Charge balance - pe = 9.019 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 52 oC) = 3507 - Density (g/cm3) = 0.98913 - Volume (L) = 0.97806 - Activity of water = 1.000 - Ionic strength = 4.079e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 52.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.070711e+002 - Total O = 5.359422e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.155e-007 3.395e-007 -6.381 -6.469 -0.088 -3.57 - H+ 2.118e-007 1.813e-007 -6.674 -6.742 -0.068 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.25 -Ca 1.521e-002 - Ca+2 1.020e-002 4.906e-003 -1.991 -2.309 -0.318 -17.63 - CaSO4 5.008e-003 5.055e-003 -2.300 -2.296 0.004 8.23 - CaHSO4+ 1.158e-008 9.550e-009 -7.936 -8.020 -0.084 (0) - CaOH+ 5.441e-009 4.488e-009 -8.264 -8.348 -0.084 (0) -H(0) 3.310e-035 - H2 1.655e-035 1.671e-035 -34.781 -34.777 0.004 28.59 -O(0) 2.890e-015 - O2 1.445e-015 1.459e-015 -14.840 -14.836 0.004 32.02 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -105.061 -105.149 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -105.222 -105.218 0.004 37.24 - S-2 0.000e+000 0.000e+000 -110.265 -110.589 -0.325 (0) -S(6) 1.521e-002 - SO4-2 1.020e-002 4.812e-003 -1.991 -2.318 -0.326 16.12 - CaSO4 5.008e-003 5.055e-003 -2.300 -2.296 0.004 8.23 - HSO4- 1.963e-007 1.619e-007 -6.707 -6.791 -0.084 41.50 - CaHSO4+ 1.158e-008 9.550e-009 -7.936 -8.020 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(325 K, 1 atm) - - Anhydrite -0.03 -4.63 -4.60 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.64 -34.78 -3.14 H2 - H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -103.95 -111.89 -7.94 H2S - O2(g) -11.80 -14.84 -3.04 O2 - Sulfur -78.00 -73.70 4.30 S - - -Reaction step 29. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.02 -4.63 -4.61 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.854e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.517e-002 1.464e-002 - S 1.517e-002 1.464e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.731 Charge balance - pe = 8.959 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 53 oC) = 3554 - Density (g/cm3) = 0.98866 - Volume (L) = 0.97852 - Activity of water = 1.000 - Ionic strength = 4.068e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 53.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070710e+002 - Total O = 5.359403e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.304e-007 3.516e-007 -6.366 -6.454 -0.088 -3.58 - H+ 2.168e-007 1.856e-007 -6.664 -6.731 -0.068 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.26 -Ca 1.517e-002 - Ca+2 1.017e-002 4.889e-003 -1.993 -2.311 -0.318 -17.64 - CaSO4 5.005e-003 5.052e-003 -2.301 -2.297 0.004 8.25 - CaHSO4+ 1.208e-008 9.960e-009 -7.918 -8.002 -0.084 (0) - CaOH+ 5.299e-009 4.370e-009 -8.276 -8.360 -0.084 (0) -H(0) 4.519e-035 - H2 2.260e-035 2.281e-035 -34.646 -34.642 0.004 28.59 -O(0) 2.890e-015 - O2 1.445e-015 1.458e-015 -14.840 -14.836 0.004 32.07 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -104.621 -104.709 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -104.779 -104.775 0.004 37.24 - S-2 0.000e+000 0.000e+000 -109.809 -110.134 -0.325 (0) -S(6) 1.517e-002 - SO4-2 1.017e-002 4.796e-003 -1.993 -2.319 -0.326 16.12 - CaSO4 5.005e-003 5.052e-003 -2.301 -2.297 0.004 8.25 - HSO4- 2.055e-007 1.695e-007 -6.687 -6.771 -0.084 41.51 - CaHSO4+ 1.208e-008 9.960e-009 -7.918 -8.002 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(326 K, 1 atm) - - Anhydrite -0.02 -4.63 -4.61 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.50 -34.64 -3.14 H2 - H2O(g) -0.85 -0.00 0.85 H2O - H2S(g) -103.50 -111.44 -7.94 H2S - O2(g) -11.79 -14.84 -3.04 O2 - Sulfur -77.68 -73.39 4.28 S - - -Reaction step 30. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite -0.01 -4.63 -4.63 1.000e+000 0 -1.000e+000 -Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.854e-001 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.514e-002 1.460e-002 - S 1.514e-002 1.460e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.722 Charge balance - pe = -1.628 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 54 oC) = 3600 - Density (g/cm3) = 0.98818 - Volume (L) = 0.97899 - Activity of water = 1.000 - Ionic strength = 4.056e-002 - Mass of water (kg) = 9.645e-001 - Total alkalinity (eq/kg) = 1.261e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 54.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 - Total H = 1.070708e+002 - Total O = 5.359383e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.456e-007 3.640e-007 -6.351 -6.439 -0.088 -3.59 - H+ 2.219e-007 1.899e-007 -6.654 -6.722 -0.068 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.27 -Ca 1.514e-002 - Ca+2 1.014e-002 4.871e-003 -1.994 -2.312 -0.318 -17.65 - CaSO4 5.000e-003 5.047e-003 -2.301 -2.297 0.004 8.27 - CaHSO4+ 1.259e-008 1.038e-008 -7.900 -7.984 -0.084 (0) - CaOH+ 5.161e-009 4.256e-009 -8.287 -8.371 -0.084 (0) -H(0) 7.003e-014 - H2 3.501e-014 3.534e-014 -13.456 -13.452 0.004 28.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.952 -56.948 0.004 32.11 -S(-2) 1.861e-020 - HS- 1.094e-020 8.939e-021 -19.961 -20.049 -0.088 21.34 - H2S 7.664e-021 7.736e-021 -20.116 -20.112 0.004 37.24 - S-2 7.347e-026 3.476e-026 -25.134 -25.459 -0.325 (0) -S(6) 1.514e-002 - SO4-2 1.014e-002 4.779e-003 -1.994 -2.321 -0.327 16.11 - CaSO4 5.000e-003 5.047e-003 -2.301 -2.297 0.004 8.27 - HSO4- 2.150e-007 1.773e-007 -6.667 -6.751 -0.084 41.53 - CaHSO4+ 1.259e-008 1.038e-008 -7.900 -7.984 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(327 K, 1 atm) - - Anhydrite -0.01 -4.63 -4.63 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -10.31 -13.45 -3.14 H2 - H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -18.83 -26.77 -7.94 H2S - O2(g) -53.90 -56.95 -3.05 O2 - Sulfur -14.19 -9.92 4.26 S - - -Reaction step 31. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.64 -4.64 1.000e+000 1.984e+000 9.845e-001 -Gypsum -0.00 -4.64 -4.64 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.500e-002 1.554e-002 - S 1.500e-002 1.554e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.711 Charge balance - pe = 8.790 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 55 oC) = 3627 - Density (g/cm3) = 0.98768 - Volume (L) = 1.05211 - Activity of water = 1.000 - Ionic strength = 4.020e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 55.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.150124e+002 - Total O = 5.756840e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.606e-007 3.763e-007 -6.337 -6.424 -0.088 -3.60 - H+ 2.272e-007 1.944e-007 -6.644 -6.711 -0.068 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.28 -Ca 1.500e-002 - Ca+2 1.005e-002 4.833e-003 -1.998 -2.316 -0.318 -17.67 - CaSO4 4.953e-003 4.999e-003 -2.305 -2.301 0.004 8.29 - CaHSO4+ 1.303e-008 1.074e-008 -7.885 -7.969 -0.084 (0) - CaOH+ 5.000e-009 4.123e-009 -8.301 -8.385 -0.084 (0) -H(0) 1.064e-034 - H2 5.319e-035 5.368e-035 -34.274 -34.270 0.004 28.58 -O(0) 1.793e-015 - O2 8.964e-016 9.048e-016 -15.047 -15.043 0.004 32.16 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -103.336 -103.424 -0.088 21.34 - H2S 0.000e+000 0.000e+000 -103.487 -103.483 0.004 37.25 - S-2 0.000e+000 0.000e+000 -108.495 -108.820 -0.325 (0) -S(6) 1.500e-002 - SO4-2 1.005e-002 4.742e-003 -1.998 -2.324 -0.326 16.10 - CaSO4 4.953e-003 4.999e-003 -2.305 -2.301 0.004 8.29 - HSO4- 2.242e-007 1.849e-007 -6.649 -6.733 -0.084 41.54 - CaHSO4+ 1.303e-008 1.074e-008 -7.885 -7.969 -0.084 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(328 K, 1 atm) - - Anhydrite 0.00 -4.64 -4.64 CaSO4 - Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O - H2(g) -31.13 -34.27 -3.14 H2 - H2O(g) -0.81 -0.00 0.81 H2O - H2S(g) -102.19 -110.13 -7.94 H2S - O2(g) -11.99 -15.04 -3.05 O2 - Sulfur -76.73 -72.48 4.25 S - - -Reaction step 32. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.65 -4.65 1.000e+000 1.985e+000 9.848e-001 -Gypsum -0.01 -4.65 -4.64 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.470e-002 1.523e-002 - S 1.470e-002 1.523e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.700 Charge balance - pe = 8.794 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 56 oC) = 3623 - Density (g/cm3) = 0.98715 - Volume (L) = 1.05261 - Activity of water = 1.000 - Ionic strength = 3.946e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 56.00 - Electrical balance (eq) = -1.236e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756715e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.748e-007 3.883e-007 -6.324 -6.411 -0.087 -3.62 - H+ 2.328e-007 1.993e-007 -6.633 -6.700 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.29 -Ca 1.470e-002 - Ca+2 9.866e-003 4.760e-003 -2.006 -2.322 -0.317 -17.68 - CaSO4 4.838e-003 4.882e-003 -2.315 -2.311 0.004 8.31 - CaHSO4+ 1.330e-008 1.098e-008 -7.876 -7.960 -0.083 (0) - CaOH+ 4.799e-009 3.961e-009 -8.319 -8.402 -0.083 (0) -H(0) 1.090e-034 - H2 5.448e-035 5.497e-035 -34.264 -34.260 0.004 28.58 -O(0) 3.152e-015 - O2 1.576e-015 1.591e-015 -14.802 -14.798 0.004 32.20 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -103.398 -103.485 -0.087 21.34 - H2S 0.000e+000 0.000e+000 -103.544 -103.540 0.004 37.25 - S-2 0.000e+000 0.000e+000 -108.545 -108.868 -0.323 (0) -S(6) 1.470e-002 - SO4-2 9.866e-003 4.672e-003 -2.006 -2.330 -0.325 16.07 - CaSO4 4.838e-003 4.882e-003 -2.315 -2.311 0.004 8.31 - HSO4- 2.323e-007 1.918e-007 -6.634 -6.717 -0.083 41.55 - CaHSO4+ 1.330e-008 1.098e-008 -7.876 -7.960 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(329 K, 1 atm) - - Anhydrite 0.00 -4.65 -4.65 CaSO4 - Gypsum -0.01 -4.65 -4.64 CaSO4:2H2O - H2(g) -31.12 -34.26 -3.14 H2 - H2O(g) -0.79 -0.00 0.79 H2O - H2S(g) -102.25 -110.19 -7.94 H2S - O2(g) -11.75 -14.80 -3.05 O2 - Sulfur -76.78 -72.55 4.23 S - - -Reaction step 33. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.67 -4.67 1.000e+000 1.985e+000 9.851e-001 -Gypsum -0.02 -4.67 -4.64 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.441e-002 1.493e-002 - S 1.441e-002 1.493e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.690 Charge balance - pe = 8.719 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 57 oC) = 3618 - Density (g/cm3) = 0.98662 - Volume (L) = 1.05312 - Activity of water = 1.000 - Ionic strength = 3.874e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 57.00 - Electrical balance (eq) = -1.234e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756593e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.893e-007 4.006e-007 -6.310 -6.397 -0.087 -3.64 - H+ 2.385e-007 2.043e-007 -6.623 -6.690 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.30 -Ca 1.441e-002 - Ca+2 9.684e-003 4.689e-003 -2.014 -2.329 -0.315 -17.70 - CaSO4 4.725e-003 4.767e-003 -2.326 -2.322 0.004 8.32 - CaHSO4+ 1.357e-008 1.121e-008 -7.868 -7.950 -0.083 (0) - CaOH+ 4.607e-009 3.806e-009 -8.337 -8.419 -0.083 (0) -H(0) 1.603e-034 - H2 8.013e-035 8.085e-035 -34.096 -34.092 0.004 28.58 -O(0) 2.677e-015 - O2 1.339e-015 1.351e-015 -14.873 -14.869 0.004 32.25 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -102.831 -102.918 -0.087 21.33 - H2S 0.000e+000 0.000e+000 -102.972 -102.968 0.004 37.25 - S-2 0.000e+000 0.000e+000 -107.965 -108.287 -0.321 (0) -S(6) 1.441e-002 - SO4-2 9.684e-003 4.603e-003 -2.014 -2.337 -0.323 16.05 - CaSO4 4.725e-003 4.767e-003 -2.326 -2.322 0.004 8.32 - HSO4- 2.407e-007 1.989e-007 -6.619 -6.701 -0.083 41.56 - CaHSO4+ 1.357e-008 1.121e-008 -7.868 -7.950 -0.083 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(330 K, 1 atm) - - Anhydrite 0.00 -4.67 -4.67 CaSO4 - Gypsum -0.02 -4.67 -4.64 CaSO4:2H2O - H2(g) -30.95 -34.09 -3.14 H2 - H2O(g) -0.77 -0.00 0.77 H2O - H2S(g) -101.67 -109.61 -7.94 H2S - O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -76.36 -72.15 4.21 S - - -Reaction step 34. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.68 -4.68 1.000e+000 1.985e+000 9.854e-001 -Gypsum -0.03 -4.68 -4.65 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.412e-002 1.463e-002 - S 1.412e-002 1.463e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.679 Charge balance - pe = 8.662 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 58 oC) = 3612 - Density (g/cm3) = 0.98608 - Volume (L) = 1.05363 - Activity of water = 1.000 - Ionic strength = 3.802e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 58.00 - Electrical balance (eq) = -1.232e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756472e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.041e-007 4.132e-007 -6.298 -6.384 -0.086 -3.66 - H+ 2.442e-007 2.094e-007 -6.612 -6.679 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.31 -Ca 1.412e-002 - Ca+2 9.505e-003 4.618e-003 -2.022 -2.336 -0.314 -17.72 - CaSO4 4.613e-003 4.654e-003 -2.336 -2.332 0.004 8.34 - CaHSO4+ 1.384e-008 1.144e-008 -7.859 -7.941 -0.082 (0) - CaOH+ 4.424e-009 3.658e-009 -8.354 -8.437 -0.082 (0) -H(0) 2.170e-034 - H2 1.085e-034 1.095e-034 -33.965 -33.961 0.004 28.58 -O(0) 2.673e-015 - O2 1.337e-015 1.348e-015 -14.874 -14.870 0.004 32.29 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -102.407 -102.494 -0.086 21.32 - H2S 0.000e+000 0.000e+000 -102.543 -102.540 0.004 37.25 - S-2 0.000e+000 0.000e+000 -107.529 -107.849 -0.320 (0) -S(6) 1.412e-002 - SO4-2 9.504e-003 4.535e-003 -2.022 -2.343 -0.321 16.02 - CaSO4 4.613e-003 4.654e-003 -2.336 -2.332 0.004 8.34 - HSO4- 2.493e-007 2.061e-007 -6.603 -6.686 -0.082 41.57 - CaHSO4+ 1.384e-008 1.144e-008 -7.859 -7.941 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(331 K, 1 atm) - - Anhydrite 0.00 -4.68 -4.68 CaSO4 - Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O - H2(g) -30.82 -33.96 -3.14 H2 - H2O(g) -0.75 -0.00 0.75 H2O - H2S(g) -101.23 -109.17 -7.94 H2S - O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -76.05 -71.86 4.19 S - - -Reaction step 35. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.69 -4.69 1.000e+000 1.986e+000 9.857e-001 -Gypsum -0.04 -4.69 -4.65 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.383e-002 1.433e-002 - S 1.383e-002 1.433e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.669 Charge balance - pe = 8.606 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 59 oC) = 3605 - Density (g/cm3) = 0.98553 - Volume (L) = 1.05415 - Activity of water = 1.000 - Ionic strength = 3.731e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 59.00 - Electrical balance (eq) = -1.230e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756354e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.192e-007 4.261e-007 -6.285 -6.370 -0.086 -3.68 - H+ 2.500e-007 2.145e-007 -6.602 -6.669 -0.067 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.31 -Ca 1.383e-002 - Ca+2 9.328e-003 4.548e-003 -2.030 -2.342 -0.312 -17.74 - CaSO4 4.504e-003 4.543e-003 -2.346 -2.343 0.004 8.36 - CaHSO4+ 1.411e-008 1.168e-008 -7.850 -7.932 -0.082 (0) - CaOH+ 4.249e-009 3.517e-009 -8.372 -8.454 -0.082 (0) -H(0) 2.930e-034 - H2 1.465e-034 1.478e-034 -33.834 -33.830 0.004 28.58 -O(0) 2.675e-015 - O2 1.337e-015 1.349e-015 -14.874 -14.870 0.004 32.34 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -101.988 -102.074 -0.086 21.31 - H2S 0.000e+000 0.000e+000 -102.119 -102.115 0.004 37.25 - S-2 0.000e+000 0.000e+000 -107.097 -107.415 -0.318 (0) -S(6) 1.383e-002 - SO4-2 9.328e-003 4.468e-003 -2.030 -2.350 -0.320 15.99 - CaSO4 4.504e-003 4.543e-003 -2.346 -2.343 0.004 8.36 - HSO4- 2.581e-007 2.137e-007 -6.588 -6.670 -0.082 41.58 - CaHSO4+ 1.411e-008 1.168e-008 -7.850 -7.932 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(332 K, 1 atm) - - Anhydrite 0.00 -4.69 -4.69 CaSO4 - Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O - H2(g) -30.69 -33.83 -3.14 H2 - H2O(g) -0.73 -0.00 0.73 H2O - H2S(g) -100.80 -108.74 -7.94 H2S - O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -75.74 -71.57 4.17 S - - -Reaction step 36. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.71 -4.71 1.000e+000 1.986e+000 9.860e-001 -Gypsum -0.05 -4.71 -4.65 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.355e-002 1.404e-002 - S 1.355e-002 1.404e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.658 Charge balance - pe = 8.550 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 60 oC) = 3597 - Density (g/cm3) = 0.98498 - Volume (L) = 1.05468 - Activity of water = 1.000 - Ionic strength = 3.662e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 60.00 - Electrical balance (eq) = -1.228e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756238e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.346e-007 4.392e-007 -6.272 -6.357 -0.085 -3.70 - H+ 2.559e-007 2.197e-007 -6.592 -6.658 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.32 -Ca 1.355e-002 - Ca+2 9.155e-003 4.478e-003 -2.038 -2.349 -0.311 -17.76 - CaSO4 4.397e-003 4.434e-003 -2.357 -2.353 0.004 8.37 - CaHSO4+ 1.439e-008 1.192e-008 -7.842 -7.924 -0.082 (0) - CaOH+ 4.081e-009 3.382e-009 -8.389 -8.471 -0.082 (0) -H(0) 3.942e-034 - H2 1.971e-034 1.988e-034 -33.705 -33.702 0.004 28.58 -O(0) 2.685e-015 - O2 1.343e-015 1.354e-015 -14.872 -14.868 0.004 32.38 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -101.574 -101.660 -0.085 21.30 - H2S 0.000e+000 0.000e+000 -101.700 -101.696 0.004 37.26 - S-2 0.000e+000 0.000e+000 -106.671 -106.988 -0.317 (0) -S(6) 1.355e-002 - SO4-2 9.154e-003 4.402e-003 -2.038 -2.356 -0.318 15.95 - CaSO4 4.397e-003 4.434e-003 -2.357 -2.353 0.004 8.37 - HSO4- 2.672e-007 2.214e-007 -6.573 -6.655 -0.082 41.58 - CaHSO4+ 1.439e-008 1.192e-008 -7.842 -7.924 -0.082 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(333 K, 1 atm) - - Anhydrite 0.00 -4.71 -4.71 CaSO4 - Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O - H2(g) -30.56 -33.70 -3.14 H2 - H2O(g) -0.71 -0.00 0.71 H2O - H2S(g) -100.38 -108.32 -7.94 H2S - O2(g) -11.80 -14.87 -3.06 O2 - Sulfur -75.43 -71.28 4.15 S - - -Reaction step 37. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.72 -4.72 1.000e+000 1.986e+000 9.862e-001 -Gypsum -0.06 -4.72 -4.66 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.328e-002 1.375e-002 - S 1.328e-002 1.375e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.648 Charge balance - pe = 8.494 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 61 oC) = 3589 - Density (g/cm3) = 0.98443 - Volume (L) = 1.05521 - Activity of water = 1.000 - Ionic strength = 3.594e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 61.00 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756123e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.504e-007 4.527e-007 -6.259 -6.344 -0.085 -3.73 - H+ 2.619e-007 2.250e-007 -6.582 -6.648 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.33 -Ca 1.328e-002 - Ca+2 8.984e-003 4.410e-003 -2.047 -2.356 -0.309 -17.78 - CaSO4 4.291e-003 4.327e-003 -2.367 -2.364 0.004 8.39 - CaHSO4+ 1.466e-008 1.216e-008 -7.834 -7.915 -0.081 (0) - CaOH+ 3.922e-009 3.252e-009 -8.407 -8.488 -0.081 (0) -H(0) 5.308e-034 - H2 2.654e-034 2.676e-034 -33.576 -33.572 0.004 28.58 -O(0) 2.682e-015 - O2 1.341e-015 1.352e-015 -14.873 -14.869 0.004 32.42 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -101.159 -101.244 -0.085 21.29 - H2S 0.000e+000 0.000e+000 -101.279 -101.276 0.004 37.26 - S-2 0.000e+000 0.000e+000 -106.243 -106.558 -0.315 (0) -S(6) 1.328e-002 - SO4-2 8.984e-003 4.336e-003 -2.047 -2.363 -0.316 15.92 - CaSO4 4.291e-003 4.327e-003 -2.367 -2.364 0.004 8.39 - HSO4- 2.766e-007 2.294e-007 -6.558 -6.639 -0.081 41.59 - CaHSO4+ 1.466e-008 1.216e-008 -7.834 -7.915 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(334 K, 1 atm) - - Anhydrite 0.00 -4.72 -4.72 CaSO4 - Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O - H2(g) -30.43 -33.57 -3.14 H2 - H2O(g) -0.69 -0.00 0.69 H2O - H2S(g) -99.96 -107.89 -7.94 H2S - O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -75.12 -70.99 4.13 S - - -Reaction step 38. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.73 -4.73 1.000e+000 1.987e+000 9.865e-001 -Gypsum -0.07 -4.73 -4.66 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.300e-002 1.347e-002 - S 1.300e-002 1.347e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.638 Charge balance - pe = 8.438 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 62 oC) = 3580 - Density (g/cm3) = 0.98387 - Volume (L) = 1.05576 - Activity of water = 1.000 - Ionic strength = 3.526e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 62.00 - Electrical balance (eq) = -1.225e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.756010e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.665e-007 4.664e-007 -6.247 -6.331 -0.084 -3.75 - H+ 2.679e-007 2.303e-007 -6.572 -6.638 -0.066 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.34 -Ca 1.300e-002 - Ca+2 8.816e-003 4.343e-003 -2.055 -2.362 -0.308 -17.80 - CaSO4 4.188e-003 4.222e-003 -2.378 -2.375 0.004 8.41 - CaHSO4+ 1.494e-008 1.240e-008 -7.826 -7.906 -0.081 (0) - CaOH+ 3.769e-009 3.128e-009 -8.424 -8.505 -0.081 (0) -H(0) 7.140e-034 - H2 3.570e-034 3.599e-034 -33.447 -33.444 0.004 28.58 -O(0) 2.675e-015 - O2 1.337e-015 1.348e-015 -14.874 -14.870 0.004 32.47 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -100.745 -100.829 -0.084 21.28 - H2S 0.000e+000 0.000e+000 -100.860 -100.856 0.004 37.26 - S-2 0.000e+000 0.000e+000 -105.817 -106.130 -0.313 (0) -S(6) 1.300e-002 - SO4-2 8.816e-003 4.271e-003 -2.055 -2.369 -0.315 15.87 - CaSO4 4.188e-003 4.222e-003 -2.378 -2.375 0.004 8.41 - HSO4- 2.862e-007 2.376e-007 -6.543 -6.624 -0.081 41.59 - CaHSO4+ 1.494e-008 1.240e-008 -7.826 -7.906 -0.081 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(335 K, 1 atm) - - Anhydrite 0.00 -4.73 -4.73 CaSO4 - Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O - H2(g) -30.31 -33.44 -3.14 H2 - H2O(g) -0.67 -0.00 0.67 H2O - H2S(g) -99.53 -107.47 -7.94 H2S - O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -74.82 -70.70 4.11 S - - -Reaction step 39. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.75 -4.75 1.000e+000 1.987e+000 9.868e-001 -Gypsum -0.08 -4.75 -4.67 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.274e-002 1.320e-002 - S 1.274e-002 1.320e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.628 Charge balance - pe = 8.383 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 63 oC) = 3570 - Density (g/cm3) = 0.98331 - Volume (L) = 1.05631 - Activity of water = 1.000 - Ionic strength = 3.460e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 63.00 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755900e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.829e-007 4.805e-007 -6.234 -6.318 -0.084 -3.78 - H+ 2.740e-007 2.357e-007 -6.562 -6.628 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.35 -Ca 1.274e-002 - Ca+2 8.650e-003 4.276e-003 -2.063 -2.369 -0.306 -17.82 - CaSO4 4.086e-003 4.119e-003 -2.389 -2.385 0.003 8.42 - CaHSO4+ 1.522e-008 1.265e-008 -7.818 -7.898 -0.080 (0) - CaOH+ 3.623e-009 3.010e-009 -8.441 -8.521 -0.080 (0) -H(0) 9.570e-034 - H2 4.785e-034 4.823e-034 -33.320 -33.317 0.003 28.58 -O(0) 2.678e-015 - O2 1.339e-015 1.350e-015 -14.873 -14.870 0.003 32.51 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -100.336 -100.420 -0.084 21.27 - H2S 0.000e+000 0.000e+000 -100.446 -100.443 0.003 37.26 - S-2 0.000e+000 0.000e+000 -105.396 -105.708 -0.312 (0) -S(6) 1.274e-002 - SO4-2 8.650e-003 4.207e-003 -2.063 -2.376 -0.313 15.83 - CaSO4 4.086e-003 4.119e-003 -2.389 -2.385 0.003 8.42 - HSO4- 2.961e-007 2.460e-007 -6.529 -6.609 -0.080 41.59 - CaHSO4+ 1.522e-008 1.265e-008 -7.818 -7.898 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(336 K, 1 atm) - - Anhydrite 0.00 -4.75 -4.75 CaSO4 - Gypsum -0.08 -4.75 -4.67 CaSO4:2H2O - H2(g) -30.18 -33.32 -3.14 H2 - H2O(g) -0.65 -0.00 0.65 H2O - H2S(g) -99.11 -107.05 -7.94 H2S - O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -74.52 -70.42 4.09 S - - -Reaction step 40. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.76 -4.76 1.000e+000 1.987e+000 9.871e-001 -Gypsum -0.09 -4.76 -4.67 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.247e-002 1.292e-002 - S 1.247e-002 1.292e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.618 Charge balance - pe = 8.327 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 64 oC) = 3560 - Density (g/cm3) = 0.98274 - Volume (L) = 1.05686 - Activity of water = 1.000 - Ionic strength = 3.395e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 64.00 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755791e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.996e-007 4.948e-007 -6.222 -6.306 -0.083 -3.81 - H+ 2.802e-007 2.411e-007 -6.553 -6.618 -0.065 0.00 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.36 -Ca 1.247e-002 - Ca+2 8.488e-003 4.210e-003 -2.071 -2.376 -0.305 -17.85 - CaSO4 3.986e-003 4.018e-003 -2.399 -2.396 0.003 8.44 - CaHSO4+ 1.550e-008 1.289e-008 -7.810 -7.890 -0.080 (0) - CaOH+ 3.483e-009 2.897e-009 -8.458 -8.538 -0.080 (0) -H(0) 1.282e-033 - H2 6.410e-034 6.460e-034 -33.193 -33.190 0.003 28.58 -O(0) 2.674e-015 - O2 1.337e-015 1.347e-015 -14.874 -14.870 0.003 32.55 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -99.928 -100.011 -0.083 21.25 - H2S 0.000e+000 0.000e+000 -100.033 -100.029 0.003 37.26 - S-2 0.000e+000 0.000e+000 -104.976 -105.286 -0.310 (0) -S(6) 1.247e-002 - SO4-2 8.488e-003 4.143e-003 -2.071 -2.383 -0.311 15.78 - CaSO4 3.986e-003 4.018e-003 -2.399 -2.396 0.003 8.44 - HSO4- 3.062e-007 2.547e-007 -6.514 -6.594 -0.080 41.59 - CaHSO4+ 1.550e-008 1.289e-008 -7.810 -7.890 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(337 K, 1 atm) - - Anhydrite 0.00 -4.76 -4.76 CaSO4 - Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O - H2(g) -30.05 -33.19 -3.14 H2 - H2O(g) -0.63 -0.00 0.63 H2O - H2S(g) -98.69 -106.63 -7.93 H2S - O2(g) -11.80 -14.87 -3.08 O2 - Sulfur -74.22 -70.14 4.08 S - - -Reaction step 41. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.77 -4.77 1.000e+000 1.987e+000 9.873e-001 -Gypsum -0.10 -4.77 -4.67 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.222e-002 1.266e-002 - S 1.222e-002 1.266e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.608 Charge balance - pe = 8.273 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 65 oC) = 3549 - Density (g/cm3) = 0.98216 - Volume (L) = 1.05743 - Activity of water = 1.000 - Ionic strength = 3.331e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 65.00 - Electrical balance (eq) = -1.221e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755684e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.167e-007 5.095e-007 -6.210 -6.293 -0.083 -3.84 - H+ 2.864e-007 2.466e-007 -6.543 -6.608 -0.065 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.37 -Ca 1.222e-002 - Ca+2 8.328e-003 4.145e-003 -2.079 -2.382 -0.303 -17.87 - CaSO4 3.888e-003 3.918e-003 -2.410 -2.407 0.003 8.45 - CaHSO4+ 1.578e-008 1.314e-008 -7.802 -7.881 -0.080 (0) - CaOH+ 3.350e-009 2.789e-009 -8.475 -8.555 -0.080 (0) -H(0) 1.711e-033 - H2 8.553e-034 8.619e-034 -33.068 -33.065 0.003 28.58 -O(0) 2.682e-015 - O2 1.341e-015 1.351e-015 -14.873 -14.869 0.003 32.59 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -99.526 -99.609 -0.083 21.24 - H2S 0.000e+000 0.000e+000 -99.625 -99.622 0.003 37.26 - S-2 0.000e+000 0.000e+000 -104.562 -104.870 -0.308 (0) -S(6) 1.222e-002 - SO4-2 8.328e-003 4.080e-003 -2.079 -2.389 -0.310 15.73 - CaSO4 3.888e-003 3.918e-003 -2.410 -2.407 0.003 8.45 - HSO4- 3.167e-007 2.636e-007 -6.499 -6.579 -0.080 41.59 - CaHSO4+ 1.578e-008 1.314e-008 -7.802 -7.881 -0.080 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(338 K, 1 atm) - - Anhydrite 0.00 -4.77 -4.77 CaSO4 - Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O - H2(g) -29.93 -33.06 -3.14 H2 - H2O(g) -0.61 -0.00 0.61 H2O - H2S(g) -98.28 -106.22 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.92 -69.86 4.06 S - - -Reaction step 42. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.79 -4.79 1.000e+000 1.988e+000 9.876e-001 -Gypsum -0.11 -4.79 -4.68 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.196e-002 1.239e-002 - S 1.196e-002 1.239e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.598 Charge balance - pe = 8.219 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 66 oC) = 3537 - Density (g/cm3) = 0.98158 - Volume (L) = 1.05800 - Activity of water = 1.000 - Ionic strength = 3.268e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 66.00 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755579e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.341e-007 5.244e-007 -6.198 -6.280 -0.082 -3.87 - H+ 2.927e-007 2.522e-007 -6.534 -6.598 -0.065 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.38 -Ca 1.196e-002 - Ca+2 8.171e-003 4.081e-003 -2.088 -2.389 -0.301 -17.89 - CaSO4 3.793e-003 3.821e-003 -2.421 -2.418 0.003 8.47 - CaHSO4+ 1.606e-008 1.338e-008 -7.794 -7.873 -0.079 (0) - CaOH+ 3.222e-009 2.685e-009 -8.492 -8.571 -0.079 (0) -H(0) 2.280e-033 - H2 1.140e-033 1.149e-033 -32.943 -32.940 0.003 28.58 -O(0) 2.686e-015 - O2 1.343e-015 1.353e-015 -14.872 -14.869 0.003 32.63 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -99.126 -99.208 -0.082 21.22 - H2S 0.000e+000 0.000e+000 -99.220 -99.216 0.003 37.27 - S-2 0.000e+000 0.000e+000 -104.149 -104.456 -0.307 (0) -S(6) 1.196e-002 - SO4-2 8.170e-003 4.018e-003 -2.088 -2.396 -0.308 15.68 - CaSO4 3.793e-003 3.821e-003 -2.421 -2.418 0.003 8.47 - HSO4- 3.274e-007 2.728e-007 -6.485 -6.564 -0.079 41.59 - CaHSO4+ 1.606e-008 1.338e-008 -7.794 -7.873 -0.079 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(339 K, 1 atm) - - Anhydrite 0.00 -4.79 -4.79 CaSO4 - Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O - H2(g) -29.80 -32.94 -3.14 H2 - H2O(g) -0.59 -0.00 0.59 H2O - H2S(g) -97.87 -105.81 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.62 -69.58 4.04 S - - -Reaction step 43. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.80 -4.80 1.000e+000 1.988e+000 9.879e-001 -Gypsum -0.12 -4.80 -4.68 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.171e-002 1.214e-002 - S 1.171e-002 1.214e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.589 Charge balance - pe = 8.164 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 67 oC) = 3525 - Density (g/cm3) = 0.98100 - Volume (L) = 1.05858 - Activity of water = 1.000 - Ionic strength = 3.206e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 67.00 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755476e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.519e-007 5.397e-007 -6.186 -6.268 -0.082 -3.90 - H+ 2.990e-007 2.578e-007 -6.524 -6.589 -0.064 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.39 -Ca 1.171e-002 - Ca+2 8.016e-003 4.018e-003 -2.096 -2.396 -0.300 -17.92 - CaSO4 3.699e-003 3.726e-003 -2.432 -2.429 0.003 8.48 - CaHSO4+ 1.635e-008 1.363e-008 -7.787 -7.865 -0.079 (0) - CaOH+ 3.100e-009 2.586e-009 -8.509 -8.587 -0.079 (0) -H(0) 3.043e-033 - H2 1.522e-033 1.533e-033 -32.818 -32.814 0.003 28.58 -O(0) 2.675e-015 - O2 1.337e-015 1.347e-015 -14.874 -14.871 0.003 32.67 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -98.723 -98.805 -0.082 21.21 - H2S 0.000e+000 0.000e+000 -98.811 -98.808 0.003 37.27 - S-2 0.000e+000 0.000e+000 -103.734 -104.039 -0.305 (0) -S(6) 1.171e-002 - SO4-2 8.015e-003 3.957e-003 -2.096 -2.403 -0.307 15.62 - CaSO4 3.699e-003 3.726e-003 -2.432 -2.429 0.003 8.48 - HSO4- 3.384e-007 2.823e-007 -6.471 -6.549 -0.079 41.59 - CaHSO4+ 1.635e-008 1.363e-008 -7.787 -7.865 -0.079 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(340 K, 1 atm) - - Anhydrite 0.00 -4.80 -4.80 CaSO4 - Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O - H2(g) -29.68 -32.81 -3.14 H2 - H2O(g) -0.57 -0.00 0.57 H2O - H2S(g) -97.46 -105.39 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.32 -69.30 4.02 S - - -Reaction step 44. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.81 -4.81 1.000e+000 1.988e+000 9.881e-001 -Gypsum -0.13 -4.81 -4.69 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.147e-002 1.188e-002 - S 1.147e-002 1.188e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.579 Charge balance - pe = 8.110 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 68 oC) = 3512 - Density (g/cm3) = 0.98041 - Volume (L) = 1.05916 - Activity of water = 1.000 - Ionic strength = 3.145e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 68.00 - Electrical balance (eq) = -1.218e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755375e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.700e-007 5.553e-007 -6.174 -6.255 -0.082 -3.93 - H+ 3.054e-007 2.634e-007 -6.515 -6.579 -0.064 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.40 -Ca 1.147e-002 - Ca+2 7.864e-003 3.955e-003 -2.104 -2.403 -0.298 -17.95 - CaSO4 3.606e-003 3.633e-003 -2.443 -2.440 0.003 8.50 - CaHSO4+ 1.663e-008 1.388e-008 -7.779 -7.858 -0.078 (0) - CaOH+ 2.984e-009 2.491e-009 -8.525 -8.604 -0.078 (0) -H(0) 4.050e-033 - H2 2.025e-033 2.040e-033 -32.694 -32.690 0.003 28.58 -O(0) 2.670e-015 - O2 1.335e-015 1.345e-015 -14.874 -14.871 0.003 32.71 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -98.325 -98.406 -0.082 21.19 - H2S 0.000e+000 0.000e+000 -98.407 -98.404 0.003 37.27 - S-2 0.000e+000 0.000e+000 -103.323 -103.627 -0.304 (0) -S(6) 1.147e-002 - SO4-2 7.863e-003 3.896e-003 -2.104 -2.409 -0.305 15.56 - CaSO4 3.606e-003 3.633e-003 -2.443 -2.440 0.003 8.50 - HSO4- 3.498e-007 2.920e-007 -6.456 -6.535 -0.078 41.59 - CaHSO4+ 1.663e-008 1.388e-008 -7.779 -7.858 -0.078 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(341 K, 1 atm) - - Anhydrite 0.00 -4.81 -4.81 CaSO4 - Gypsum -0.13 -4.81 -4.69 CaSO4:2H2O - H2(g) -29.55 -32.69 -3.14 H2 - H2O(g) -0.55 -0.00 0.55 H2O - H2S(g) -97.05 -104.99 -7.93 H2S - O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.03 -69.03 4.00 S - - -Reaction step 45. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.83 -4.83 1.000e+000 1.988e+000 9.884e-001 -Gypsum -0.14 -4.83 -4.69 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.123e-002 1.163e-002 - S 1.123e-002 1.163e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.570 Charge balance - pe = 8.057 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 69 oC) = 3499 - Density (g/cm3) = 0.97981 - Volume (L) = 1.05975 - Activity of water = 1.000 - Ionic strength = 3.086e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 69.00 - Electrical balance (eq) = -1.218e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755276e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.884e-007 5.712e-007 -6.162 -6.243 -0.081 -3.97 - H+ 3.118e-007 2.692e-007 -6.506 -6.570 -0.064 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.42 -Ca 1.123e-002 - Ca+2 7.714e-003 3.893e-003 -2.113 -2.410 -0.297 -17.97 - CaSO4 3.516e-003 3.541e-003 -2.454 -2.451 0.003 8.51 - CaHSO4+ 1.692e-008 1.413e-008 -7.772 -7.850 -0.078 (0) - CaOH+ 2.872e-009 2.400e-009 -8.542 -8.620 -0.078 (0) -H(0) 5.355e-033 - H2 2.677e-033 2.696e-033 -32.572 -32.569 0.003 28.58 -O(0) 2.691e-015 - O2 1.345e-015 1.355e-015 -14.871 -14.868 0.003 32.75 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -97.937 -98.018 -0.081 21.17 - H2S 0.000e+000 0.000e+000 -98.014 -98.011 0.003 37.27 - S-2 0.000e+000 0.000e+000 -102.923 -103.225 -0.302 (0) -S(6) 1.123e-002 - SO4-2 7.714e-003 3.837e-003 -2.113 -2.416 -0.303 15.50 - CaSO4 3.516e-003 3.541e-003 -2.454 -2.451 0.003 8.51 - HSO4- 3.614e-007 3.019e-007 -6.442 -6.520 -0.078 41.58 - CaHSO4+ 1.692e-008 1.413e-008 -7.772 -7.850 -0.078 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(342 K, 1 atm) - - Anhydrite 0.00 -4.83 -4.83 CaSO4 - Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O - H2(g) -29.43 -32.57 -3.14 H2 - H2O(g) -0.53 -0.00 0.53 H2O - H2S(g) -96.66 -104.59 -7.93 H2S - O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -72.74 -68.76 3.99 S - - -Reaction step 46. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.84 -4.84 1.000e+000 1.989e+000 9.886e-001 -Gypsum -0.15 -4.84 -4.69 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.099e-002 1.139e-002 - S 1.099e-002 1.139e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.561 Charge balance - pe = 8.003 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 70 oC) = 3485 - Density (g/cm3) = 0.97921 - Volume (L) = 1.06035 - Activity of water = 1.000 - Ionic strength = 3.027e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 70.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.755178e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.072e-007 5.874e-007 -6.150 -6.231 -0.081 -4.00 - H+ 3.183e-007 2.749e-007 -6.497 -6.561 -0.064 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.43 -Ca 1.099e-002 - Ca+2 7.567e-003 3.832e-003 -2.121 -2.417 -0.295 -18.00 - CaSO4 3.428e-003 3.452e-003 -2.465 -2.462 0.003 8.53 - CaHSO4+ 1.720e-008 1.438e-008 -7.764 -7.842 -0.078 (0) - CaOH+ 2.765e-009 2.312e-009 -8.558 -8.636 -0.078 (0) -H(0) 7.102e-033 - H2 3.551e-033 3.576e-033 -32.450 -32.447 0.003 28.58 -O(0) 2.686e-015 - O2 1.343e-015 1.353e-015 -14.872 -14.869 0.003 32.79 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -97.543 -97.624 -0.081 21.15 - H2S 0.000e+000 0.000e+000 -97.615 -97.612 0.003 37.27 - S-2 0.000e+000 0.000e+000 -102.518 -102.818 -0.300 (0) -S(6) 1.099e-002 - SO4-2 7.567e-003 3.778e-003 -2.121 -2.423 -0.302 15.43 - CaSO4 3.428e-003 3.452e-003 -2.465 -2.462 0.003 8.53 - HSO4- 3.733e-007 3.122e-007 -6.428 -6.506 -0.078 41.58 - CaHSO4+ 1.720e-008 1.438e-008 -7.764 -7.842 -0.078 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(343 K, 1 atm) - - Anhydrite 0.00 -4.84 -4.84 CaSO4 - Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O - H2(g) -29.31 -32.45 -3.14 H2 - H2O(g) -0.52 -0.00 0.51 H2O - H2S(g) -96.25 -104.18 -7.93 H2S - O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -72.45 -68.48 3.97 S - - -Reaction step 47. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.85 -4.85 1.000e+000 1.989e+000 9.888e-001 -Gypsum -0.15 -4.85 -4.70 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.076e-002 1.115e-002 - S 1.076e-002 1.115e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.552 Charge balance - pe = 7.948 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 71 oC) = 3470 - Density (g/cm3) = 0.97861 - Volume (L) = 1.06096 - Activity of water = 1.000 - Ionic strength = 2.969e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 71.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.150124e+002 - Total O = 5.755082e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.264e-007 6.040e-007 -6.139 -6.219 -0.080 -4.04 - H+ 3.249e-007 2.808e-007 -6.488 -6.552 -0.063 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.44 -Ca 1.076e-002 - Ca+2 7.423e-003 3.772e-003 -2.129 -2.423 -0.294 -18.03 - CaSO4 3.341e-003 3.364e-003 -2.476 -2.473 0.003 8.54 - CaHSO4+ 1.748e-008 1.464e-008 -7.757 -7.835 -0.077 (0) - CaOH+ 2.663e-009 2.229e-009 -8.575 -8.652 -0.077 (0) -H(0) 9.463e-033 - H2 4.731e-033 4.764e-033 -32.325 -32.322 0.003 28.58 -O(0) 2.648e-015 - O2 1.324e-015 1.333e-015 -14.878 -14.875 0.003 32.83 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -97.141 -97.222 -0.080 21.12 - H2S 0.000e+000 0.000e+000 -97.207 -97.204 0.003 37.27 - S-2 0.000e+000 0.000e+000 -102.104 -102.402 -0.299 (0) -S(6) 1.076e-002 - SO4-2 7.422e-003 3.719e-003 -2.129 -2.430 -0.300 15.36 - CaSO4 3.341e-003 3.364e-003 -2.476 -2.473 0.003 8.54 - HSO4- 3.856e-007 3.227e-007 -6.414 -6.491 -0.077 41.57 - CaHSO4+ 1.748e-008 1.464e-008 -7.757 -7.835 -0.077 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(344 K, 1 atm) - - Anhydrite 0.00 -4.85 -4.85 CaSO4 - Gypsum -0.15 -4.85 -4.70 CaSO4:2H2O - H2(g) -29.19 -32.32 -3.14 H2 - H2O(g) -0.50 -0.00 0.50 H2O - H2S(g) -95.84 -103.77 -7.93 H2S - O2(g) -11.78 -14.88 -3.09 O2 - Sulfur -72.16 -68.20 3.95 S - - -Reaction step 48. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.87 -4.87 1.000e+000 1.989e+000 9.891e-001 -Gypsum -0.16 -4.87 -4.70 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.054e-002 1.092e-002 - S 1.054e-002 1.092e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.543 Charge balance - pe = 7.895 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 72 oC) = 3455 - Density (g/cm3) = 0.97800 - Volume (L) = 1.06157 - Activity of water = 1.000 - Ionic strength = 2.912e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 72.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.150124e+002 - Total O = 5.754988e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.459e-007 6.209e-007 -6.127 -6.207 -0.080 -4.08 - H+ 3.314e-007 2.866e-007 -6.480 -6.543 -0.063 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.45 -Ca 1.054e-002 - Ca+2 7.281e-003 3.713e-003 -2.138 -2.430 -0.292 -18.06 - CaSO4 3.256e-003 3.278e-003 -2.487 -2.484 0.003 8.55 - CaHSO4+ 1.777e-008 1.489e-008 -7.750 -7.827 -0.077 (0) - CaOH+ 2.565e-009 2.149e-009 -8.591 -8.668 -0.077 (0) -H(0) 1.250e-032 - H2 6.251e-033 6.293e-033 -32.204 -32.201 0.003 28.58 -O(0) 2.647e-015 - O2 1.324e-015 1.332e-015 -14.878 -14.875 0.003 32.87 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -96.754 -96.834 -0.080 21.10 - H2S 0.000e+000 0.000e+000 -96.814 -96.811 0.003 37.27 - S-2 0.000e+000 0.000e+000 -101.704 -102.001 -0.297 (0) -S(6) 1.054e-002 - SO4-2 7.280e-003 3.662e-003 -2.138 -2.436 -0.298 15.29 - CaSO4 3.256e-003 3.278e-003 -2.487 -2.484 0.003 8.55 - HSO4- 3.981e-007 3.336e-007 -6.400 -6.477 -0.077 41.56 - CaHSO4+ 1.777e-008 1.489e-008 -7.750 -7.827 -0.077 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(345 K, 1 atm) - - Anhydrite 0.00 -4.87 -4.87 CaSO4 - Gypsum -0.16 -4.87 -4.70 CaSO4:2H2O - H2(g) -29.07 -32.20 -3.13 H2 - H2O(g) -0.48 -0.00 0.48 H2O - H2S(g) -95.44 -103.38 -7.93 H2S - O2(g) -11.78 -14.88 -3.09 O2 - Sulfur -71.87 -67.94 3.93 S - - -Reaction step 49. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.88 -4.88 1.000e+000 1.989e+000 9.893e-001 -Gypsum -0.17 -4.88 -4.71 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.031e-002 1.069e-002 - S 1.031e-002 1.069e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.534 Charge balance - pe = 7.843 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 73 oC) = 3440 - Density (g/cm3) = 0.97739 - Volume (L) = 1.06219 - Activity of water = 1.000 - Ionic strength = 2.856e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 73.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.150124e+002 - Total O = 5.754896e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.658e-007 6.382e-007 -6.116 -6.195 -0.079 -4.12 - H+ 3.381e-007 2.926e-007 -6.471 -6.534 -0.063 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.46 -Ca 1.031e-002 - Ca+2 7.141e-003 3.654e-003 -2.146 -2.437 -0.291 -18.09 - CaSO4 3.173e-003 3.194e-003 -2.499 -2.496 0.003 8.57 - CaHSO4+ 1.806e-008 1.514e-008 -7.743 -7.820 -0.076 (0) - CaOH+ 2.471e-009 2.072e-009 -8.607 -8.684 -0.076 (0) -H(0) 1.648e-032 - H2 8.238e-033 8.292e-033 -32.084 -32.081 0.003 28.58 -O(0) 2.650e-015 - O2 1.325e-015 1.334e-015 -14.878 -14.875 0.003 32.91 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -96.370 -96.449 -0.079 21.08 - H2S 0.000e+000 0.000e+000 -96.424 -96.421 0.003 37.28 - S-2 0.000e+000 0.000e+000 -101.308 -101.604 -0.296 (0) -S(6) 1.031e-002 - SO4-2 7.141e-003 3.605e-003 -2.146 -2.443 -0.297 15.21 - CaSO4 3.173e-003 3.194e-003 -2.499 -2.496 0.003 8.57 - HSO4- 4.110e-007 3.447e-007 -6.386 -6.463 -0.076 41.55 - CaHSO4+ 1.806e-008 1.514e-008 -7.743 -7.820 -0.076 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(346 K, 1 atm) - - Anhydrite 0.00 -4.88 -4.88 CaSO4 - Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O - H2(g) -28.95 -32.08 -3.13 H2 - H2O(g) -0.46 -0.00 0.46 H2O - H2S(g) -95.05 -102.98 -7.93 H2S - O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -71.58 -67.67 3.92 S - - -Reaction step 50. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.89 -4.89 1.000e+000 1.990e+000 9.895e-001 -Gypsum -0.18 -4.89 -4.71 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 1.010e-002 1.046e-002 - S 1.010e-002 1.046e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.525 Charge balance - pe = 7.821 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 74 oC) = 3423 - Density (g/cm3) = 0.97677 - Volume (L) = 1.06282 - Activity of water = 1.000 - Ionic strength = 2.802e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 74.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.150124e+002 - Total O = 5.754806e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.861e-007 6.558e-007 -6.105 -6.183 -0.079 -4.16 - H+ 3.448e-007 2.985e-007 -6.462 -6.525 -0.063 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.47 -Ca 1.010e-002 - Ca+2 7.004e-003 3.596e-003 -2.155 -2.444 -0.289 -18.12 - CaSO4 3.092e-003 3.112e-003 -2.510 -2.507 0.003 8.58 - CaHSO4+ 1.834e-008 1.540e-008 -7.737 -7.813 -0.076 (0) - CaOH+ 2.381e-009 1.999e-009 -8.623 -8.699 -0.076 (0) -H(0) 1.884e-032 - H2 9.421e-033 9.482e-033 -32.026 -32.023 0.003 28.58 -O(0) 3.512e-015 - O2 1.756e-015 1.767e-015 -14.755 -14.753 0.003 32.95 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -96.232 -96.311 -0.079 21.05 - H2S 0.000e+000 0.000e+000 -96.280 -96.277 0.003 37.28 - S-2 0.000e+000 0.000e+000 -101.158 -101.452 -0.294 (0) -S(6) 1.010e-002 - SO4-2 7.004e-003 3.549e-003 -2.155 -2.450 -0.295 15.13 - CaSO4 3.092e-003 3.112e-003 -2.510 -2.507 0.003 8.58 - HSO4- 4.242e-007 3.561e-007 -6.372 -6.448 -0.076 41.54 - CaHSO4+ 1.834e-008 1.540e-008 -7.737 -7.813 -0.076 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(347 K, 1 atm) - - Anhydrite 0.00 -4.89 -4.89 CaSO4 - Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O - H2(g) -28.89 -32.02 -3.13 H2 - H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -94.90 -102.84 -7.93 H2S - O2(g) -11.66 -14.75 -3.10 O2 - Sulfur -71.49 -67.59 3.90 S - - -Reaction step 51. - -Using solution 1. Pure water -Using pure phase assemblage 1. -Using temperature 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Anhydrite 0.00 -4.91 -4.91 1.000e+000 1.990e+000 9.898e-001 -Gypsum -0.19 -4.91 -4.72 1.000e+000 0 -1.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Ca 9.882e-003 1.024e-002 - S 9.882e-003 1.024e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.516 Charge balance - pe = 7.763 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 3407 - Density (g/cm3) = 0.97614 - Volume (L) = 1.06345 - Activity of water = 1.000 - Ionic strength = 2.748e-002 - Mass of water (kg) = 1.036e+000 - Total alkalinity (eq/kg) = 1.174e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 75.00 - Electrical balance (eq) = -1.208e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.150124e+002 - Total O = 5.754717e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 8.067e-007 6.737e-007 -6.093 -6.172 -0.078 -4.20 - H+ 3.515e-007 3.046e-007 -6.454 -6.516 -0.062 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.48 -Ca 9.882e-003 - Ca+2 6.869e-003 3.539e-003 -2.163 -2.451 -0.288 -18.15 - CaSO4 3.012e-003 3.031e-003 -2.521 -2.518 0.003 8.59 - CaHSO4+ 1.863e-008 1.565e-008 -7.730 -7.805 -0.076 (0) - CaOH+ 2.295e-009 1.928e-009 -8.639 -8.715 -0.076 (0) -H(0) 2.533e-032 - H2 1.266e-032 1.274e-032 -31.897 -31.895 0.003 28.58 -O(0) 3.359e-015 - O2 1.680e-015 1.690e-015 -14.775 -14.772 0.003 32.99 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -95.813 -95.892 -0.078 21.03 - H2S 0.000e+000 0.000e+000 -95.855 -95.853 0.003 37.28 - S-2 0.000e+000 0.000e+000 -100.727 -101.020 -0.293 (0) -S(6) 9.882e-003 - SO4-2 6.869e-003 3.493e-003 -2.163 -2.457 -0.294 15.05 - CaSO4 3.012e-003 3.031e-003 -2.521 -2.518 0.003 8.59 - HSO4- 4.377e-007 3.678e-007 -6.359 -6.434 -0.076 41.53 - CaHSO4+ 1.863e-008 1.565e-008 -7.730 -7.805 -0.076 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 1 atm) - - Anhydrite 0.00 -4.91 -4.91 CaSO4 - Gypsum -0.19 -4.91 -4.72 CaSO4:2H2O - H2(g) -28.76 -31.89 -3.13 H2 - H2O(g) -0.42 -0.00 0.42 H2O - H2S(g) -94.48 -102.41 -7.93 H2S - O2(g) -11.67 -14.77 -3.10 O2 - Sulfur -71.18 -67.29 3.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.694 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex2.sel b/phreeqc3-examples/examples_pc/ex2.sel deleted file mode 100644 index 6e0ee831..00000000 --- a/phreeqc3-examples/examples_pc/ex2.sel +++ /dev/null @@ -1,53 +0,0 @@ - sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum - 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06615 10.7445 25.000 -0.3030 0.0000 - 1 react 1 -99 0 2 7.05248 10.6757 26.000 -0.2923 0.0000 - 1 react 1 -99 0 3 7.03891 10.6072 27.000 -0.2815 0.0000 - 1 react 1 -99 0 4 7.02545 10.5399 28.000 -0.2709 0.0000 - 1 react 1 -99 0 5 7.0121 10.4711 29.000 -0.2602 0.0000 - 1 react 1 -99 0 6 6.99887 10.4041 30.000 -0.2496 0.0000 - 1 react 1 -99 0 7 6.98575 10.3372 31.000 -0.2391 0.0000 - 1 react 1 -99 0 8 6.97276 10.2716 32.000 -0.2286 0.0000 - 1 react 1 -99 0 9 6.95989 10.2057 33.000 -0.2181 0.0000 - 1 react 1 -99 0 10 6.94715 10.1395 34.000 -0.2076 0.0000 - 1 react 1 -99 0 11 6.93455 -2.37498 35.000 -0.1972 0.0000 - 1 react 1 -99 0 12 6.92207 10.0097 36.000 -0.1868 0.0000 - 1 react 1 -99 0 13 6.90973 9.97671 37.000 -0.1765 0.0000 - 1 react 1 -99 0 14 6.89753 9.88097 38.000 -0.1662 0.0000 - 1 react 1 -99 0 15 6.88547 9.81716 39.000 -0.1559 0.0000 - 1 react 1 -99 0 16 6.87354 9.75364 40.000 -0.1457 0.0000 - 1 react 1 -99 0 17 6.86176 9.69064 41.000 -0.1355 0.0000 - 1 react 1 -99 0 18 6.85012 9.6285 42.000 -0.1254 0.0000 - 1 react 1 -99 0 19 6.83862 9.56563 43.000 -0.1152 0.0000 - 1 react 1 -99 0 20 6.82726 9.50396 44.000 -0.1052 0.0000 - 1 react 1 -99 0 21 6.81604 9.4425 45.000 -0.0951 0.0000 - 1 react 1 -99 0 22 6.80497 9.38156 46.000 -0.0851 0.0000 - 1 react 1 -99 0 23 6.79404 9.31794 47.000 -0.0751 0.0000 - 1 react 1 -99 0 24 6.78325 9.25824 48.000 -0.0651 0.0000 - 1 react 1 -99 0 25 6.77261 9.22701 49.000 -0.0552 0.0000 - 1 react 1 -99 0 26 6.76211 9.13633 50.000 -0.0453 0.0000 - 1 react 1 -99 0 27 6.75175 9.0763 51.000 -0.0355 0.0000 - 1 react 1 -99 0 28 6.74153 9.01851 52.000 -0.0257 0.0000 - 1 react 1 -99 0 29 6.73146 8.95914 53.000 -0.0159 0.0000 - 1 react 1 -99 0 30 6.72153 -1.62782 54.000 -0.0061 0.0000 - 1 react 1 -99 0 31 6.71125 8.78989 55.000 0.0000 -0.0036 - 1 react 1 -99 0 32 6.70039 8.79381 56.000 0.0000 -0.0133 - 1 react 1 -99 0 33 6.68965 8.71903 57.000 0.0000 -0.0229 - 1 react 1 -99 0 34 6.67903 8.66211 58.000 0.0000 -0.0325 - 1 react 1 -99 0 35 6.66853 8.60569 59.000 0.0000 -0.0421 - 1 react 1 -99 0 36 6.65815 8.54994 60.000 0.0000 -0.0517 - 1 react 1 -99 0 37 6.64789 8.49391 61.000 0.0000 -0.0612 - 1 react 1 -99 0 38 6.63774 8.43798 62.000 0.0000 -0.0707 - 1 react 1 -99 0 39 6.62771 8.38274 63.000 0.0000 -0.0802 - 1 react 1 -99 0 40 6.6178 8.3275 64.000 0.0000 -0.0896 - 1 react 1 -99 0 41 6.608 8.273 65.000 0.0000 -0.0990 - 1 react 1 -99 0 42 6.59833 8.21862 66.000 0.0000 -0.1084 - 1 react 1 -99 0 43 6.58876 8.16388 67.000 0.0000 -0.1177 - 1 react 1 -99 0 44 6.57931 8.10967 68.000 0.0000 -0.1270 - 1 react 1 -99 0 45 6.56998 8.05673 69.000 0.0000 -0.1363 - 1 react 1 -99 0 46 6.56075 8.00303 70.000 0.0000 -0.1456 - 1 react 1 -99 0 47 6.55165 7.94821 71.000 0.0000 -0.1548 - 1 react 1 -99 0 48 6.54265 7.89515 72.000 0.0000 -0.1640 - 1 react 1 -99 0 49 6.53376 7.8425 73.000 0.0000 -0.1732 - 1 react 1 -99 0 50 6.52499 7.82056 74.000 0.0000 -0.1823 - 1 react 1 -99 0 51 6.51633 7.76344 75.000 0.0000 -0.1914 diff --git a/phreeqc3-examples/examples_pc/ex20a.out b/phreeqc3-examples/examples_pc/ex20a.out deleted file mode 100644 index 3ae2f3e5..00000000 --- a/phreeqc3-examples/examples_pc/ex20a.out +++ /dev/null @@ -1,452 +0,0 @@ - Input file: ..\examples\ex20a - Output file: ex20a.out -Database file: ..\database\iso.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - SOLUTION_MASTER_SPECIES - ISOTOPES - ISOTOPE_RATIOS - ISOTOPE_ALPHAS - NAMED_EXPRESSIONS - CALCULATE_VALUES - CALCULATE_VALUES - SOLUTION_SPECIES - PHASES ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 20A.--Calculate carbonate solid solution - PRINT - censor_species 1e-006 - SOLUTION 1 # water to find composition of marine carbonate - pH 8.2 - Na 1 charge - Ca 10 Calcite 0 - C 2 - [13C] 0 # permil - [14C] 0 # pmc - D 0 # permil - [18O] 0 # permil - END ------ -TITLE ------ - - Example 20A.--Calculate carbonate solid solution - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------------Isotopes------------------------------------ - - Isotope Molality Moles Ratio Units - - H 1.10997e+002 1.10997e+002 - D 1.72889e-002 1.72889e-002 0.00000e+000 permil - T 0.00000e+000 0.00000e+000 0.00000e+000 TU - - C 1.97789e-003 1.97789e-003 - [13C] 2.21132e-005 2.21132e-005 0.00000e+000 permil - [14C] 0.00000e+000 0.00000e+000 0.00000e+000 pmc - - O 5.54011e+001 5.54011e+001 - [18O] 1.11090e-001 1.11090e-001 0.00000e+000 permil - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.000e-003 2.000e-003 - Ca 3.091e-004 3.091e-004 Equilibrium with Calcite - Na 1.380e-003 1.380e-003 Charge balance - -----------------------------Description of solution---------------------------- - - pH = 8.200 - pe = 4.000 - Activity of water = 1.000 - Ionic strength = 2.294e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.998e-003 - Total CO2 (mol/kg) = 2.000e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.667e-013 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 8 - Total H = 1.109971e+002 - Total O = 5.540110e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.673e-006 1.586e-006 -5.776 -5.800 -0.023 (0) - H3O+ 6.628e-009 6.310e-009 -8.179 -8.200 -0.021 (0) - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -77.792 -77.792 0.000 (0) -C(4) 2.000e-003 - HCO3- 1.944e-003 1.844e-003 -2.711 -2.734 -0.023 (0) - CO2 2.615e-005 2.616e-005 -4.583 -4.582 0.000 (0) - CO3-2 1.693e-005 1.371e-005 -4.771 -4.863 -0.092 (0) - CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0) - CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0) - NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0) - NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0) -Ca 3.091e-004 - Ca+2 2.975e-004 2.417e-004 -3.527 -3.617 -0.090 (0) - CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0) - CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0) -H(0) 5.634e-028 - H2 2.817e-028 2.819e-028 -27.550 -27.550 0.000 (0) -Na 1.380e-003 - Na+ 1.379e-003 1.308e-003 -2.861 -2.883 -0.023 (0) - NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0) - NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0) -O(0) 1.049e-037 - O2 5.243e-038 5.246e-038 -37.280 -37.280 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -74.93 -77.79 -2.86 CH4 - CO2(g) -3.11 -4.58 -1.47 CO2 - H2(g) -24.40 -27.55 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -34.39 -37.28 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLID_SOLUTION 1 No [14C] - Calcite - component Calcite 0 - component CaCO2[18O](s) 0 - component CaCO[18O]2(s) 0 - component CaC[18O]3(s) 0 - component Ca[13C]O3(s) 0 - component Ca[13C]O2[18O](s) 0 - component Ca[13C]O[18O]2(s) 0 - component Ca[13C][18O]3(s) 0 - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - RUN_CELLS - -cells 1 - USER_PRINT - start - 10 PRINT pad("Component", 20), "Mole fraction" - 20 t = LIST_S_S("Calcite", count, name$, moles) - 30 for i = 1 to count - 40 PRINT pad(name$(i),20), moles(i)/t - 50 next i - end - END --------------------------- -Beginning of run as cells. --------------------------- - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using solid solution assemblage 1. No [14C] - -----------------------------------User print----------------------------------- - -Component Mole fraction -Calcite 9.8283e-001 -Ca[13C]O3(s) 1.1011e-002 -CaCO2[18O](s) 6.0825e-003 -Ca[13C]O2[18O](s) 6.8147e-005 -CaCO[18O]2(s) 1.2548e-005 -Ca[13C]O[18O]2(s) 1.4058e-007 -CaC[18O]3(s) 8.6284e-009 -Ca[13C][18O]3(s) 9.6671e-011 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.54e-007 - Calcite 2.49e-007 2.49e-007 9.83e-001 - CaCO2[18O](s) 1.54e-009 1.54e-009 6.08e-003 - CaCO[18O]2(s) 3.18e-012 3.18e-012 1.25e-005 - CaC[18O]3(s) 2.19e-015 2.19e-015 8.63e-009 - Ca[13C]O3(s) 2.79e-009 2.79e-009 1.10e-002 - Ca[13C]O2[18O](s) 1.73e-011 1.73e-011 6.81e-005 - Ca[13C]O[18O]2(s) 3.56e-014 3.56e-014 1.41e-007 - Ca[13C][18O]3(s) 2.45e-017 2.45e-017 9.67e-011 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(D) 1.55760e-004 2.2204e-013 permil - R(18O) 2.00520e-003 -3.9446e-007 permil - R(13C) 1.11802e-002 -0.00026756 permil - R(D) H2O(l) 1.55760e-004 1.138e-005 permil - R(18O) H2O(l) 2.00520e-003 -3.9132e-005 permil - R(D) OH- 3.70888e-005 -761.88 permil - R(18O) OH- 1.93086e-003 -37.072 permil - R(D) H3O+ 1.62250e-004 41.665 permil - R(18O) H3O+ 2.05157e-003 23.123 permil - R(D) H2(aq) 1.55760e-004 1.138e-005 permil - R(13C) CO2(aq) 1.10852e-002 -8.4965 permil - R(18O) CO2(aq) 2.08959e-003 42.084 permil - R(D) HCO3- 1.55760e-004 1.1383e-005 permil - R(18O) HCO3- 2.00520e-003 -3.9132e-005 permil - R(13C) HCO3- 1.11816e-002 0.12942 permil - R(18O) CO3-2 2.00520e-003 -3.9134e-005 permil - R(13C) CO3-2 1.11656e-002 -1.3058 permil - R(D) CH4(aq) 1.55760e-004 1.1377e-005 permil - R(13C) CH4(aq) 1.10852e-002 -8.4965 permil - R(18O) Calcite 2.06293e-003 28.79 permil - R(13C) Calcite 1.12038e-002 2.1103 permil - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha D OH-/H2O(l) 0.23812 -1435 -1435 -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha D H2(aq)/H2O(l) 1 -7.4385e-012 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha D HCO3-/H2O(l) 1 2.254e-009 0 -Alpha 18O HCO3-/H2O(l) 1 -2.1094e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.5682e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -3.7309e-009 0 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.984e-003 1.978e-003 - Ca 3.098e-004 3.088e-004 - D 1.734e-002 1.729e-002 - Na 1.385e-003 1.380e-003 - [13C] 2.218e-005 2.211e-005 - [18O] 1.114e-001 1.111e-001 - -----------------------------Description of solution---------------------------- - - pH = 8.199 Charge balance - pe = -2.404 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 2.301e-003 - Mass of water (kg) = 9.968e-001 - Total alkalinity (eq/kg) = 2.004e-003 - Total CO2 (mol/kg) = 1.984e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.667e-013 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 34 - Total H = 1.109971e+002 - Total O = 5.540110e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.661e-006 1.575e-006 -5.780 -5.803 -0.023 (0) - H3O+ 6.648e-009 6.328e-009 -8.177 -8.199 -0.021 (0) - H2O 5.556e+001 9.977e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.841e-027 - CH4 2.839e-027 2.841e-027 -26.547 -26.547 0.000 (0) - CH3D 1.769e-030 1.770e-030 -29.752 -29.752 0.000 (0) -C(4) 1.984e-003 - HCO3- 1.916e-003 1.817e-003 -2.718 -2.741 -0.023 (0) - CO2 2.597e-005 2.598e-005 -4.586 -4.585 0.000 (0) - CO3-2 1.661e-005 1.344e-005 -4.780 -4.872 -0.092 (0) - CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0) - CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0) - HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0) - NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0) - DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0) - CO[18O] 1.085e-007 1.086e-007 -6.964 -6.964 0.000 (0) - CO2[18O]-2 9.993e-008 8.086e-008 -7.000 -7.092 -0.092 (0) - CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0) - CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - HCO[18O]2- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) - HC[18O]2O- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) - HC[18O]O[18O]- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) - NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0) -Ca 3.098e-004 - Ca+2 2.982e-004 2.422e-004 -3.525 -3.616 -0.090 (0) - CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0) - CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0) - CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0) - Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0) - CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0) - CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) - CaDCO3+ 9.216e-010 8.750e-010 -9.035 -9.058 -0.023 (0) - Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0) -D(0) 5.688e-019 - HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0) - D2 4.429e-023 4.431e-023 -22.354 -22.353 0.000 (0) -D(1) 1.734e-002 - HDO 1.731e-002 3.108e-004 -1.762 -3.507 -1.746 (0) - HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0) - D2O 1.348e-006 2.421e-008 -5.870 -7.616 -1.746 (0) - DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0) -H(0) 3.652e-015 - H2 1.826e-015 1.827e-015 -14.739 -14.738 0.000 (0) - HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0) -Na 1.385e-003 - Na+ 1.383e-003 1.312e-003 -2.859 -2.882 -0.023 (0) - NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0) - NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0) - NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0) - Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0) - NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) - NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.905 -62.905 0.000 (0) - O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0) -[13C](-4) 3.149e-029 - [13C]H4 3.147e-029 3.149e-029 -28.502 -28.502 0.000 (0) - [13C]H3D 1.961e-032 1.962e-032 -31.708 -31.707 0.000 (0) -[13C](4) 2.218e-005 - H[13C]O3- 2.143e-005 2.032e-005 -4.669 -4.692 -0.023 (0) - [13C]O2 2.878e-007 2.880e-007 -6.541 -6.541 0.000 (0) - [13C]O3-2 1.855e-007 1.501e-007 -6.732 -6.824 -0.092 (0) - CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0) - Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0) - H[13C]O2[18O]- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) - H[13C][18O]O2- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) - H[13C]O[18O]O- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) - NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0) - Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0) - D[13C]O3- 3.337e-009 3.165e-009 -8.477 -8.500 -0.023 (0) - [13C]O[18O] 1.203e-009 1.204e-009 -8.920 -8.920 0.000 (0) - [13C]O2[18O]-2 1.116e-009 9.028e-010 -8.952 -9.044 -0.092 (0) - Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0) - CaH[13C][18O]O2+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) - CaH[13C]O[18O]O+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) - CaH[13C]O2[18O]+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) - H[13C][18O]2O- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) - H[13C][18O]O[18O]- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) - H[13C]O[18O]2- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) - NaH[13C]O2[18O] 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) - NaH[13C]O[18O]O 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) - NaH[13C][18O]O2 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) - Na[13C]O2[18O]- 2.326e-011 2.206e-011 -10.633 -10.656 -0.023 (0) -[18O](-2) 1.114e-001 - H2[18O] 1.114e-001 2.001e-003 -0.953 -2.699 -1.746 (0) - HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0) - HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) - HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0) - [18O]2 0.000e+000 0.000e+000 -68.301 -68.301 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 - [13C]D4(g) -40.87 -43.73 -2.86 [13C]D4 - [13C]H2D2(g) -32.48 -36.12 -3.64 [13C]H2D2 - [13C]H3D(g) -28.85 -32.31 -3.46 [13C]H3D - [13C]H4(g) -25.64 -28.50 -2.86 [13C]H4 - [13C]HD3(g) -36.46 -39.92 -3.46 [13C]HD3 - [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 - [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] - [18O]2(g) -66.01 -68.30 -2.29 [18O]2 - C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 - CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CD4(g) -38.92 -41.78 -2.86 CD4 - CH2D2(g) -30.52 -34.16 -3.64 CH2D2 - CH3D(g) -26.89 -30.35 -3.46 CH3D - CH4(g) -23.69 -26.55 -2.86 CH4 - CHD3(g) -34.51 -37.97 -3.46 CHD3 - CO2(g) -3.12 -4.59 -1.47 CO2 - CO[18O](g) -5.50 -7.28 -1.79 CO[18O] - D2(g) -19.20 -22.35 -3.15 D2 - D2[18O](g) -11.89 -10.31 1.58 D2[18O] - D2O(g) -9.19 -7.62 1.58 D2O - H2(g) -11.59 -14.74 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - HD(g) -15.09 -18.55 -3.45 HD - HD[18O](g) -7.75 -6.51 1.25 HD[18O] - HDO(g) -5.05 -3.81 1.24 HDO - O2(g) -60.01 -62.91 -2.89 O2 - O[18O](g) -62.71 -65.60 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - -------------------------------- -End of Run after 1.081 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex20b.out b/phreeqc3-examples/examples_pc/ex20b.out deleted file mode 100644 index 07654795..00000000 --- a/phreeqc3-examples/examples_pc/ex20b.out +++ /dev/null @@ -1,53202 +0,0 @@ - Input file: ..\examples\ex20b - Output file: ex20b.out -Database file: ..\database\iso.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - SOLUTION_MASTER_SPECIES - ISOTOPES - ISOTOPE_RATIOS - ISOTOPE_ALPHAS - NAMED_EXPRESSIONS - CALCULATE_VALUES - CALCULATE_VALUES - SOLUTION_SPECIES - PHASES ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 20B.--Isotope evolution. - PRINT - censor_species 1e-006 - KNOBS - diagonal_scale - step_size 10 - pe_step_size 5 - SOLID_SOLUTION 1 With [14C] - Calcite - component Calcite 0 - component CaCO2[18O](s) 0 - component CaCO[18O]2(s) 0 - component CaC[18O]3(s) 0 - component Ca[13C]O3(s) 0 - component Ca[13C]O2[18O](s) 0 - component Ca[13C]O[18O]2(s) 0 - component Ca[13C][18O]3(s) 0 - component Ca[14C]O3(s) 0 - component Ca[14C]O2[18O](s) 0 - component Ca[14C]O[18O]2(s) 0 - component Ca[14C][18O]3(s) 0 - END ------ -TITLE ------ - - Example 20B.--Isotope evolution. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - REACTION 1 - Calcite 9.8283e-001 - Ca[13C]O3(s) 1.1011e-002 - CaCO2[18O](s) 6.0825e-003 - Ca[13C]O2[18O](s) 6.8147e-005 - CaCO[18O]2(s) 1.2548e-005 - Ca[13C]O[18O]2(s) 1.4058e-007 - CaC[18O]3(s) 8.6284e-009 - Ca[13C][18O]3(s) 9.6671e-011 - 0.0005 mole - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - USER_PRINT - 10 PRINT "Calcite added: ", GET(0) * RXN - USER_GRAPH 1 Example 20 - -headings Open--Dissolved Open--Calcite - -chart_title "Oxygen-18" - -axis_titles "Marine calcite reacted, in moles" "Permil" - -axis_scale x_axis 0 0.05 a a - -axis_scale y_axis -10 30 a a - -start - 10 PUT(GET(0) + 1, 0) - 20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None - 30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - USER_GRAPH 2 Example 20 - -headings Open--Dissolved Open-Calcite - -chart_title "Carbon-13" - -axis_titles "Marine calcite reacted, in moles" "Permil" - -axis_scale x_axis 0 0.05 a a - -axis_scale y_axis -25 5.0 a a - -plot_tsv ex20-c13.tsv - -start - 10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None - 20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - USER_GRAPH 3 Example 20 - -headings Open--Dissolved Open--Calcite - -chart_title "Carbon-14" - -axis_titles "Marine calcite reacted, in moles" "Percent modern carbon" - -axis_scale x_axis 0 0.05 a a - -axis_scale y_axis 0 100 a a - -plot_tsv ex20-c14.tsv - -start - 10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None - 20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - - SOLUTION 1 - pH 5 charge - pe 10 - C 2 CO2(g) -1.0 - [13C] -25 # permil - [14C] 100 # pmc - [18O] -5 # permil - SELECTED_OUTPUT - reset false - file ex20_open - USER_PUNCH - start - 10 FOR i = 1 to 100 - 20 PUNCH EOL$ + "USE solution 1" - 30 PUNCH EOL$ + "USE solid_solution 1" - 40 PUNCH EOL$ + "USE reaction 1" - 50 PUNCH EOL$ + "SAVE solution 1" - 60 PUNCH EOL$ + "END" - 70 NEXT i - end - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - -----------------------------------User print----------------------------------- - -Calcite added: 0 - ------------------------------------Isotopes------------------------------------ - - Isotope Molality Moles Ratio Units - - C 3.40658e-003 3.40658e-003 - [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil - [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc - - O 5.54026e+001 5.54026e+001 - [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.444e-003 3.444e-003 Equilibrium with CO2(g) - -----------------------------Description of solution---------------------------- - - pH = 4.410 Charge balance - pe = 10.000 - Activity of water = 1.000 - Ionic strength = 3.919e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.366e-018 - Total CO2 (mol/kg) = 3.444e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.366e-018 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+002 - Total O = 5.540264e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 (0) - OH- 2.592e-010 2.573e-010 -9.586 -9.590 -0.003 (0) - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 (0) -C(4) 3.444e-003 - CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 (0) - HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 (0) -H(0) 2.144e-032 - H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 (0) -O(0) 7.256e-029 - O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - CH4(g) -90.50 -93.36 -2.86 CH4 - CO2(g) -1.00 -2.47 -1.47 CO2 - H2(g) -28.82 -31.97 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -25.55 -28.44 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 7. ------------------------------------- - - PRINT - selected_output false - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 8. ------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9991 permil - R(13C) 1.09391e-002 -21.569 permil - R(14C) 1.03804e-012 88.277 pmc - R(18O) H2O(l) 1.99517e-003 -5.0035 permil - R(18O) OH- 1.92120e-003 -41.89 permil - R(18O) H3O+ 2.04130e-003 18.004 permil - R(13C) CO2(aq) 1.09149e-002 -23.725 permil - R(14C) CO2(aq) 1.03345e-012 87.887 pmc - R(18O) CO2(aq) 2.07913e-003 36.87 permil - R(18O) HCO3- 1.99517e-003 -5.0035 permil - R(13C) HCO3- 1.10099e-002 -15.232 permil - R(14C) HCO3- 1.05151e-012 89.423 pmc - R(18O) CO3-2 1.99517e-003 -5.0035 permil - R(13C) CO3-2 1.09941e-002 -16.645 permil - R(14C) CO3-2 1.04849e-012 89.166 pmc - R(13C) CH4(aq) 1.09149e-002 -23.725 permil - R(14C) CH4(aq) 1.03345e-012 87.887 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 1.9633e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.912e-003 3.901e-003 - Ca 5.014e-004 5.000e-004 - [13C] 4.280e-005 4.267e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 5.863 Charge balance - pe = 0.245 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 1.495e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 1.003e-003 - Total CO2 (mol/kg) = 3.912e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.462e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540414e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.426e-006 1.369e-006 -5.846 -5.863 -0.018 (0) - OH- 7.606e-009 7.282e-009 -8.119 -8.138 -0.019 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 9.958e-028 - CH4 9.958e-028 9.961e-028 -27.002 -27.002 0.000 (0) -C(4) 3.912e-003 - CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 (0) - HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 (0) - CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) - CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) - HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 (0) - CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) - C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 (0) - CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) -Ca 5.014e-004 - Ca+2 4.961e-004 4.184e-004 -3.304 -3.378 -0.074 (0) - CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) - CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) - CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) - CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) -H(0) 8.641e-016 - H2 4.321e-016 4.322e-016 -15.364 -15.364 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -61.653 -61.653 0.000 (0) - O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) -[13C](-4) 1.087e-029 - [13C]H4 1.087e-029 1.087e-029 -28.964 -28.964 0.000 (0) -[13C](4) 4.280e-005 - [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 (0) - H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 (0) - [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) - CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) - H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - [13C]O3-2 4.202e-010 3.535e-010 -9.377 -9.452 -0.075 (0) - Ca[13C]O3 2.484e-010 2.485e-010 -9.605 -9.605 0.000 (0) - [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 (0) - CaH[13C]O2[18O]+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - CaH[13C]O[18O]O+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - CaH[13C][18O]O2+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - H[13C][18O]2O- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) - H[13C][18O]O[18O]- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) - H[13C]O[18O]2- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) -[14C](-4) 1.029e-039 - [14C]H4 1.029e-039 1.029e-039 -38.988 -38.987 0.000 (0) -[14C](4) 4.061e-015 - [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 (0) - H[14C]O3- 1.033e-015 9.890e-016 -14.986 -15.005 -0.019 (0) - [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 (0) - CaH[14C]O3+ 5.511e-018 5.281e-018 -17.259 -17.277 -0.018 (0) - H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - [14C]O3-2 4.008e-020 3.372e-020 -19.397 -19.472 -0.075 (0) - Ca[14C]O3 2.369e-020 2.370e-020 -19.625 -19.625 0.000 (0) - [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 (0) - CaH[14C]O2[18O]+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - CaH[14C][18O]O2+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - CaH[14C]O[18O]O+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) - H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) - H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) - HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) - [18O]2 0.000e+000 0.000e+000 -67.053 -67.053 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.10 -28.96 -2.86 [13C]H4 - [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 - [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.13 -38.99 -2.86 [14C]H4 - [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 - [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.76 -67.05 -2.29 [18O]2 - C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 - Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 - CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] - CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 - Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.14 -27.00 -2.86 CH4 - CO2(g) -1.07 -2.54 -1.47 CO2 - CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.21 -15.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.76 -61.65 -2.89 O2 - O[18O](g) -61.46 -64.35 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 9. ------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 8. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9982 permil - R(13C) 1.09688e-002 -18.909 permil - R(14C) 9.21264e-013 78.346 pmc - R(18O) H2O(l) 1.99517e-003 -5.0019 permil - R(18O) OH- 1.92120e-003 -41.889 permil - R(18O) H3O+ 2.04131e-003 18.006 permil - R(18O) O2(aq) 1.99517e-003 -5.0019 permil - R(13C) CO2(aq) 1.09260e-002 -22.736 permil - R(14C) CO2(aq) 9.14074e-013 77.735 pmc - R(18O) CO2(aq) 2.07914e-003 36.872 permil - R(18O) HCO3- 1.99517e-003 -5.0019 permil - R(13C) HCO3- 1.10211e-002 -14.234 permil - R(14C) HCO3- 9.30048e-013 79.093 pmc - R(18O) CO3-2 1.99517e-003 -5.0019 permil - R(13C) CO3-2 1.10052e-002 -15.648 permil - R(14C) CO3-2 9.27381e-013 78.866 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2402e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.0765e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.408e-003 4.396e-003 - Ca 1.003e-003 1.000e-003 - [13C] 4.835e-005 4.821e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.235 Charge balance - pe = 11.683 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 2.970e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 2.006e-003 - Total CO2 (mol/kg) = 4.408e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.408e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540564e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 6.146e-007 5.816e-007 -6.211 -6.235 -0.024 (0) - OH- 1.821e-008 1.714e-008 -7.740 -7.766 -0.026 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.566 -121.565 0.000 (0) -C(4) 4.408e-003 - CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 (0) - HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 (0) - CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) - CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) - HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) - CO3-2 1.880e-007 1.481e-007 -6.726 -6.830 -0.104 (0) - CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 (0) - HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) - HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) - HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) -Ca 1.003e-003 - Ca+2 9.830e-004 7.781e-004 -3.007 -3.109 -0.102 (0) - CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) - CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) - CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) - CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) - CaCO2[18O] 1.158e-009 1.158e-009 -8.936 -8.936 0.000 (0) -H(0) 2.068e-039 - H2 1.034e-039 1.035e-039 -38.985 -38.985 0.000 (0) -O(0) 7.779e-015 - O2 3.874e-015 3.877e-015 -14.412 -14.412 0.000 (0) - O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -123.527 -123.527 0.000 (0) -[13C](4) 4.835e-005 - [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 (0) - H[13C]O3- 2.152e-005 2.027e-005 -4.667 -4.693 -0.026 (0) - CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) - [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 (0) - H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) - [13C]O3-2 2.069e-009 1.629e-009 -8.684 -8.788 -0.104 (0) - CaH[13C]O2[18O]+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - CaH[13C]O[18O]O+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - CaH[13C][18O]O2+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 (0) - H[13C][18O]2O- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) - H[13C][18O]O[18O]- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) - H[13C]O[18O]2- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -133.605 -133.604 0.000 (0) -[14C](4) 4.061e-015 - [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 (0) - H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 (0) - CaH[14C]O3+ 1.801e-017 1.699e-017 -16.745 -16.770 -0.025 (0) - [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 (0) - H[14C]O[18O]O- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - H[14C]O2[18O]- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - H[14C][18O]O2- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - Ca[14C]O3 1.794e-019 1.795e-019 -18.746 -18.746 0.000 (0) - [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.104 (0) - CaH[14C]O[18O]O+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - CaH[14C]O2[18O]+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - CaH[14C][18O]O2+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 (0) - H[14C][18O]O[18O]- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) - H[14C]O[18O]2- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) - HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) -[18O](0) 1.549e-017 - O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) - [18O]2 1.542e-020 1.543e-020 -19.812 -19.812 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -120.67 -123.53 -2.86 [13C]H4 - [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 - [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -130.74 -133.60 -2.86 [14C]H4 - [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 - [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -17.52 -19.81 -2.29 [18O]2 - C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 - Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 - CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] - CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 - Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -118.71 -121.57 -2.86 CH4 - CO2(g) -1.15 -2.62 -1.47 CO2 - CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -35.84 -38.99 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.52 -14.41 -2.89 O2 - O[18O](g) -14.22 -17.11 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 10. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 9. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9973 permil - R(13C) 1.09925e-002 -16.788 permil - R(14C) 8.28108e-013 70.424 pmc - R(18O) H2O(l) 1.99517e-003 -5.0002 permil - R(18O) OH- 1.92121e-003 -41.887 permil - R(18O) H3O+ 2.04131e-003 18.007 permil - R(18O) O2(aq) 1.99517e-003 -5.0002 permil - R(13C) CO2(aq) 1.09348e-002 -21.949 permil - R(14C) CO2(aq) 8.19422e-013 69.685 pmc - R(18O) CO2(aq) 2.07914e-003 36.873 permil - R(18O) HCO3- 1.99517e-003 -5.0002 permil - R(13C) HCO3- 1.10299e-002 -13.44 permil - R(14C) HCO3- 8.33742e-013 70.903 pmc - R(18O) CO3-2 1.99517e-003 -5.0002 permil - R(13C) CO3-2 1.10141e-002 -14.856 permil - R(14C) CO3-2 8.31350e-013 70.7 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.095e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.904e-003 4.890e-003 - Ca 1.504e-003 1.500e-003 - [13C] 5.391e-005 5.375e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.503 Charge balance - pe = 11.488 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 4.428e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 3.009e-003 - Total CO2 (mol/kg) = 4.904e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.496e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540714e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 (0) - OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.032 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.246 -122.246 0.000 (0) -C(4) 4.904e-003 - HCO3- 2.915e-003 2.713e-003 -2.535 -2.567 -0.031 (0) - CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 (0) - CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) - CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) - HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) - CO3-2 5.390e-007 4.046e-007 -6.268 -6.393 -0.125 (0) - CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 (0) -Ca 1.504e-003 - Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.122 (0) - CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) - CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) - CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) - CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) - CaCO2[18O] 4.490e-009 4.494e-009 -8.348 -8.347 0.000 (0) -H(0) 1.479e-039 - H2 7.397e-040 7.405e-040 -39.131 -39.131 0.000 (0) -O(0) 1.519e-014 - O2 7.565e-015 7.573e-015 -14.121 -14.121 0.000 (0) - O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.208 -124.207 0.000 (0) -[13C](4) 5.391e-005 - H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 (0) - [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 (0) - CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) - [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 (0) - H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) - [13C]O3-2 5.937e-009 4.456e-009 -8.226 -8.351 -0.125 (0) - CaH[13C]O[18O]O+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - CaH[13C][18O]O2+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - CaH[13C]O2[18O]+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.333 -134.332 0.000 (0) -[14C](4) 4.061e-015 - H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 (0) - [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 (0) - CaH[14C]O3+ 3.420e-017 3.189e-017 -16.466 -16.496 -0.030 (0) - [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 (0) - H[14C]O[18O]O- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - H[14C]O2[18O]- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - H[14C][18O]O2- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - Ca[14C]O3 6.236e-019 6.242e-019 -18.205 -18.205 0.000 (0) - [14C]O3-2 4.481e-019 3.364e-019 -18.349 -18.473 -0.125 (0) - CaH[14C]O2[18O]+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - CaH[14C][18O]O2+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - CaH[14C]O[18O]O+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - H[14C]O[18O]2- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - H[14C][18O]O[18O]- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - H[14C][18O]2O- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) - HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) -[18O](0) 3.025e-017 - O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) - [18O]2 3.012e-020 3.015e-020 -19.521 -19.521 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 - [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 - [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 - [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 - [14C]H4(g) -131.47 -134.33 -2.86 [14C]H4 - [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 - [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 - C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 - CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] - CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 - Calcite -0.87 -9.35 -8.48 CaCO3 - CH4(g) -119.39 -122.25 -2.86 CH4 - CO2(g) -1.25 -2.72 -1.47 CO2 - CO[18O](g) -3.63 -5.42 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 11. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 10. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9963 permil - R(13C) 1.10119e-002 -15.056 permil - R(14C) 7.52061e-013 63.957 pmc - R(18O) H2O(l) 1.99518e-003 -4.9985 permil - R(18O) OH- 1.92121e-003 -41.886 permil - R(18O) H3O+ 2.04131e-003 18.009 permil - R(18O) O2(aq) 1.99518e-003 -4.9985 permil - R(13C) CO2(aq) 1.09420e-002 -21.306 permil - R(14C) CO2(aq) 7.42536e-013 63.147 pmc - R(18O) CO2(aq) 2.07914e-003 36.875 permil - R(18O) HCO3- 1.99518e-003 -4.9985 permil - R(13C) HCO3- 1.10372e-002 -12.791 permil - R(14C) HCO3- 7.55512e-013 64.25 pmc - R(18O) CO3-2 1.99518e-003 -4.9985 permil - R(13C) CO3-2 1.10214e-002 -14.208 permil - R(14C) CO3-2 7.53345e-013 64.066 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7115e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.400e-003 5.384e-003 - Ca 2.006e-003 2.000e-003 - [13C] 5.947e-005 5.929e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.750 Charge balance - pe = 11.260 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 5.871e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.012e-003 - Total CO2 (mol/kg) = 5.400e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.025e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540863e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.914e-007 1.778e-007 -6.718 -6.750 -0.032 (0) - OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.525 -122.525 0.001 (0) -C(4) 5.400e-003 - HCO3- 3.868e-003 3.565e-003 -2.413 -2.448 -0.035 (0) - CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 (0) - CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) - HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) - CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) - CO3-2 1.300e-006 9.385e-007 -5.886 -6.028 -0.142 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) - CO2[18O]-2 7.783e-009 5.618e-009 -8.109 -8.250 -0.142 (0) - C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 (0) -Ca 2.006e-003 - Ca+2 1.933e-003 1.407e-003 -2.714 -2.852 -0.138 (0) - CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) - CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) - CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) - CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) -H(0) 1.356e-039 - H2 6.781e-040 6.790e-040 -39.169 -39.168 0.001 (0) -O(0) 1.806e-014 - O2 8.993e-015 9.005e-015 -14.046 -14.046 0.001 (0) - O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.486 -124.486 0.001 (0) -[13C](4) 5.947e-005 - H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 (0) - [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 (0) - CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) - H[13C]O2[18O]- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - H[13C][18O]O2- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - H[13C]O[18O]O- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 (0) - Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) - [13C]O3-2 1.433e-008 1.034e-008 -7.844 -7.985 -0.142 (0) - CaH[13C][18O]O2+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - CaH[13C]O2[18O]+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - CaH[13C]O[18O]O+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - H[13C]O[18O]2- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - H[13C][18O]2O- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - H[13C][18O]O[18O]- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - Ca[13C]O2[18O] 1.462e-010 1.464e-010 -9.835 -9.835 0.001 (0) - [13C]O2[18O]-2 8.578e-011 6.191e-011 -10.067 -10.208 -0.142 (0) - [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.654 -134.654 0.001 (0) -[14C](4) 4.061e-015 - H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 (0) - [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 (0) - CaH[14C]O3+ 5.236e-017 4.837e-017 -16.281 -16.315 -0.034 (0) - H[14C][18O]O2- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - H[14C]O2[18O]- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 (0) - Ca[14C]O3 1.669e-018 1.671e-018 -17.777 -17.777 0.001 (0) - [14C]O3-2 9.796e-019 7.070e-019 -18.009 -18.151 -0.142 (0) - CaH[14C]O2[18O]+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - CaH[14C][18O]O2+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - CaH[14C]O[18O]O+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - Ca[14C]O2[18O] 9.991e-021 1.000e-020 -20.000 -20.000 0.001 (0) - [14C]O2[18O]-2 5.863e-021 4.232e-021 -20.232 -20.373 -0.142 (0) - [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) -[18O](0) 3.596e-017 - O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) - [18O]2 3.580e-020 3.585e-020 -19.446 -19.446 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 - [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 - [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -131.79 -134.65 -2.86 [14C]H4 - [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 - [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -17.16 -19.45 -2.29 [18O]2 - C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 - CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] - CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 - Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -119.66 -122.52 -2.86 CH4 - CO2(g) -1.38 -2.84 -1.47 CO2 - CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -36.02 -39.17 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.15 -14.05 -2.89 O2 - O[18O](g) -13.85 -16.75 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 12. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 11. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.60e-005 - Calcite 5.50e-005 5.50e-005 9.83e-001 - CaCO2[18O](s) 3.39e-007 3.39e-007 6.05e-003 - CaCO[18O]2(s) 6.96e-010 6.96e-010 1.24e-005 - CaC[18O]3(s) 4.76e-013 4.76e-013 8.50e-009 - Ca[13C]O3(s) 6.09e-007 6.09e-007 1.09e-002 - Ca[13C]O2[18O](s) 3.75e-009 3.75e-009 6.70e-005 - Ca[13C]O[18O]2(s) 7.70e-012 7.70e-012 1.37e-007 - Ca[13C][18O]3(s) 5.27e-015 5.27e-015 9.41e-011 - Ca[14C]O3(s) 3.82e-017 3.82e-017 6.82e-013 - Ca[14C]O2[18O](s) 2.35e-019 2.35e-019 4.20e-015 - Ca[14C]O[18O]2(s) 4.82e-022 4.82e-022 8.62e-018 - Ca[14C][18O]3(s) 3.30e-025 3.29e-025 5.90e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9955 permil - R(13C) 1.10276e-002 -13.647 permil - R(14C) 6.88762e-013 58.574 pmc - R(18O) H2O(l) 1.99518e-003 -4.997 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.997 permil - R(13C) CO2(aq) 1.09487e-002 -20.706 permil - R(14C) CO2(aq) 6.78931e-013 57.738 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.997 permil - R(13C) HCO3- 1.10440e-002 -12.187 permil - R(14C) HCO3- 6.90796e-013 58.747 pmc - R(18O) CO3-2 1.99518e-003 -4.997 permil - R(13C) CO3-2 1.10281e-002 -13.604 permil - R(14C) CO3-2 6.88815e-013 58.578 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10658e-002 -10.23 permil - R(14C) Calcite 6.93535e-013 58.98 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5742e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.841e-003 5.824e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.441e-005 6.422e-005 - [14C] 4.023e-015 4.011e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.089 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.841e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.015e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.225 -123.224 0.001 (0) -C(4) 5.841e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.976e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.802e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.919e-040 - H2 4.960e-040 4.968e-040 -39.305 -39.304 0.001 (0) -O(0) 3.372e-014 - O2 1.680e-014 1.682e-014 -13.775 -13.774 0.001 (0) - O[18O] 6.702e-017 6.713e-017 -16.174 -16.173 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.186 -125.185 0.001 (0) -[13C](4) 6.441e-005 - H[13C]O3- 5.195e-005 4.753e-005 -4.284 -4.323 -0.039 (0) - [13C]O2 1.090e-005 1.092e-005 -4.962 -4.962 0.001 (0) - CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) - H[13C][18O]O2- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.534e-008 4.542e-008 -7.343 -7.343 0.001 (0) - [13C]O3-2 3.090e-008 2.164e-008 -7.510 -7.665 -0.155 (0) - CaH[13C][18O]O2+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - CaH[13C]O2[18O]+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.849e-010 1.295e-010 -9.733 -9.888 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.393 -135.393 0.001 (0) -[14C](4) 4.023e-015 - H[14C]O3- 3.250e-015 2.973e-015 -14.488 -14.527 -0.039 (0) - [14C]O2 6.762e-016 6.773e-016 -15.170 -15.169 0.001 (0) - CaH[14C]O3+ 6.862e-017 6.295e-017 -16.164 -16.201 -0.037 (0) - H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 (0) - [14C]O[18O] 2.812e-018 2.816e-018 -17.551 -17.550 0.001 (0) - [14C]O3-2 1.930e-018 1.352e-018 -17.715 -17.869 -0.155 (0) - CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 (0) - H[14C]O[18O]2- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - H[14C][18O]2O- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - H[14C][18O]O[18O]- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - [14C]O2[18O]-2 1.155e-020 8.092e-021 -19.937 -20.092 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.715e-017 - O[18O] 6.702e-017 6.713e-017 -16.174 -16.173 0.001 (0) - [18O]2 6.686e-020 6.697e-020 -19.175 -19.174 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -132.53 -135.39 -2.86 [14C]H4 - [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 - [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -16.88 -19.17 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.36 -123.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.88 -13.77 -2.89 O2 - O[18O](g) -13.58 -16.47 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 13. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 12. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.44e-006 5.44e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.35e-008 3.35e-008 6.70e-005 - Ca[13C]O[18O]2(s) 6.88e-011 6.88e-011 1.38e-007 - Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 - Ca[14C]O3(s) 3.14e-016 3.14e-016 6.28e-013 - Ca[14C]O2[18O](s) 1.93e-018 1.93e-018 3.87e-015 - Ca[14C]O[18O]2(s) 3.97e-021 3.97e-021 7.94e-018 - Ca[14C][18O]3(s) 2.72e-024 2.71e-024 5.43e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9954 permil - R(13C) 1.10384e-002 -12.685 permil - R(14C) 6.34513e-013 53.96 pmc - R(18O) H2O(l) 1.99518e-003 -4.9969 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9969 permil - R(13C) CO2(aq) 1.09594e-002 -19.751 permil - R(14C) CO2(aq) 6.25457e-013 53.19 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9969 permil - R(13C) HCO3- 1.10547e-002 -11.223 permil - R(14C) HCO3- 6.36387e-013 54.12 pmc - R(18O) CO3-2 1.99518e-003 -4.9969 permil - R(13C) CO3-2 1.10389e-002 -12.642 permil - R(14C) CO3-2 6.34562e-013 53.964 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10766e-002 -9.2642 permil - R(14C) Calcite 6.38911e-013 54.334 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2852e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7063e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.841e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.447e-005 6.428e-005 - [14C] 3.706e-015 3.695e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.126 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.841e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.009e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.523 -123.523 0.001 (0) -C(4) 5.841e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.355e-040 - H2 4.177e-040 4.184e-040 -39.379 -39.378 0.001 (0) -O(0) 4.754e-014 - O2 2.367e-014 2.371e-014 -13.626 -13.625 0.001 (0) - O[18O] 9.447e-017 9.462e-017 -16.025 -16.024 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.483 -125.483 0.001 (0) -[13C](4) 6.447e-005 - H[13C]O3- 5.200e-005 4.757e-005 -4.284 -4.323 -0.039 (0) - [13C]O2 1.091e-005 1.093e-005 -4.962 -4.961 0.001 (0) - CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) - H[13C]O[18O]O- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - H[13C][18O]O2- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.539e-008 4.546e-008 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.093e-008 2.166e-008 -7.510 -7.664 -0.155 (0) - CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.727 -135.726 0.001 (0) -[14C](4) 3.706e-015 - H[14C]O3- 2.994e-015 2.739e-015 -14.524 -14.562 -0.039 (0) - [14C]O2 6.229e-016 6.239e-016 -15.206 -15.205 0.001 (0) - CaH[14C]O3+ 6.321e-017 5.799e-017 -16.199 -16.237 -0.037 (0) - H[14C][18O]O2- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) - H[14C]O2[18O]- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) - Ca[14C]O3 3.465e-018 3.471e-018 -17.460 -17.460 0.001 (0) - [14C]O[18O] 2.590e-018 2.594e-018 -17.587 -17.586 0.001 (0) - [14C]O3-2 1.778e-018 1.245e-018 -17.750 -17.905 -0.155 (0) - CaH[14C]O2[18O]+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) - CaH[14C][18O]O2+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) - CaH[14C]O[18O]O+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) - Ca[14C]O2[18O] 2.074e-020 2.078e-020 -19.683 -19.682 0.001 (0) - H[14C][18O]2O- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) - H[14C][18O]O[18O]- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) - H[14C]O[18O]2- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) - [14C]O2[18O]-2 1.064e-020 7.454e-021 -19.973 -20.128 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.466e-017 - O[18O] 9.447e-017 9.462e-017 -16.025 -16.024 0.001 (0) - [18O]2 9.424e-020 9.440e-020 -19.026 -19.025 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.62 -125.48 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -132.87 -135.73 -2.86 [14C]H4 - [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 - [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.03 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.27 -12.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.66 -123.52 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.63 -2.89 O2 - O[18O](g) -13.43 -16.33 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 14. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 13. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.71e-005 - Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 - Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 - Ca[14C]O3(s) 2.89e-016 2.89e-016 5.79e-013 - Ca[14C]O2[18O](s) 1.78e-018 1.78e-018 3.56e-015 - Ca[14C]O[18O]2(s) 3.66e-021 3.66e-021 7.31e-018 - Ca[14C][18O]3(s) 2.50e-024 2.50e-024 5.00e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9952 permil - R(13C) 1.10483e-002 -11.798 permil - R(14C) 5.84537e-013 49.71 pmc - R(18O) H2O(l) 1.99518e-003 -4.9968 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9968 permil - R(13C) CO2(aq) 1.09692e-002 -18.87 permil - R(14C) CO2(aq) 5.76194e-013 49.001 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9968 permil - R(13C) HCO3- 1.10647e-002 -10.334 permil - R(14C) HCO3- 5.86263e-013 49.857 pmc - R(18O) CO3-2 1.99518e-003 -4.9968 permil - R(13C) CO3-2 1.10488e-002 -11.755 permil - R(14C) CO3-2 5.84582e-013 49.714 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10866e-002 -8.3742 permil - R(14C) Calcite 5.88588e-013 50.055 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.724e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.453e-005 6.434e-005 - [14C] 3.414e-015 3.404e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.086 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.005e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.197 -123.196 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.008e-039 - H2 5.040e-040 5.048e-040 -39.298 -39.297 0.001 (0) -O(0) 3.266e-014 - O2 1.626e-014 1.629e-014 -13.789 -13.788 0.001 (0) - O[18O] 6.490e-017 6.501e-017 -16.188 -16.187 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.157 -125.156 0.001 (0) -[13C](4) 6.453e-005 - H[13C]O3- 5.205e-005 4.762e-005 -4.284 -4.322 -0.039 (0) - [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 (0) - CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 (0) - [13C]O[18O] 4.543e-008 4.550e-008 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.095e-008 2.168e-008 -7.509 -7.664 -0.155 (0) - CaH[13C]O[18O]O+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.612e-010 3.618e-010 -9.442 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.853e-010 1.298e-010 -9.732 -9.887 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.437 -135.436 0.001 (0) -[14C](4) 3.414e-015 - H[14C]O3- 2.758e-015 2.523e-015 -14.559 -14.598 -0.039 (0) - [14C]O2 5.738e-016 5.748e-016 -15.241 -15.241 0.001 (0) - CaH[14C]O3+ 5.823e-017 5.342e-017 -16.235 -16.272 -0.037 (0) - H[14C][18O]O2- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) - H[14C]O[18O]O- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) - H[14C]O2[18O]- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) - Ca[14C]O3 3.192e-018 3.198e-018 -17.496 -17.495 0.001 (0) - [14C]O[18O] 2.386e-018 2.390e-018 -17.622 -17.622 0.001 (0) - [14C]O3-2 1.638e-018 1.147e-018 -17.786 -17.940 -0.155 (0) - CaH[14C]O2[18O]+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) - CaH[14C][18O]O2+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) - CaH[14C]O[18O]O+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) - Ca[14C]O2[18O] 1.911e-020 1.914e-020 -19.719 -19.718 0.001 (0) - H[14C][18O]O[18O]- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) - H[14C]O[18O]2- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) - H[14C][18O]2O- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) - [14C]O2[18O]-2 9.802e-021 6.867e-021 -20.009 -20.163 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.503e-017 - O[18O] 6.490e-017 6.501e-017 -16.188 -16.187 0.001 (0) - [18O]2 6.474e-020 6.485e-020 -19.189 -19.188 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.30 -125.16 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -132.58 -135.44 -2.86 [14C]H4 - [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 - [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -16.90 -19.19 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.30 -12.15 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.45 -6.75 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.24 -4.05 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.14 -9.45 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.34 -123.20 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.79 -2.89 O2 - O[18O](g) -13.60 -16.49 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 15. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 14. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 - Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 - Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.43e-011 - Ca[14C]O3(s) 2.66e-016 2.66e-016 5.33e-013 - Ca[14C]O2[18O](s) 1.64e-018 1.64e-018 3.28e-015 - Ca[14C]O[18O]2(s) 3.37e-021 3.37e-021 6.74e-018 - Ca[14C][18O]3(s) 2.30e-024 2.30e-024 4.61e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9951 permil - R(13C) 1.10574e-002 -10.981 permil - R(14C) 5.38496e-013 45.795 pmc - R(18O) H2O(l) 1.99518e-003 -4.9966 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9966 permil - R(13C) CO2(aq) 1.09783e-002 -18.059 permil - R(14C) CO2(aq) 5.30811e-013 45.141 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9966 permil - R(13C) HCO3- 1.10738e-002 -9.5159 permil - R(14C) HCO3- 5.40087e-013 45.93 pmc - R(18O) CO3-2 1.99518e-003 -4.9966 permil - R(13C) CO3-2 1.10579e-002 -10.937 permil - R(14C) CO3-2 5.38538e-013 45.798 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.10957e-002 -7.554 permil - R(14C) Calcite 5.42228e-013 46.112 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8298e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.458e-005 6.439e-005 - [14C] 3.145e-015 3.136e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.042 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.990e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.851 -122.850 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.230e-039 - H2 6.152e-040 6.162e-040 -39.211 -39.210 0.001 (0) -O(0) 2.192e-014 - O2 1.092e-014 1.093e-014 -13.962 -13.961 0.001 (0) - O[18O] 4.356e-017 4.363e-017 -16.361 -16.360 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.810 -124.810 0.001 (0) -[13C](4) 6.458e-005 - H[13C]O3- 5.209e-005 4.766e-005 -4.283 -4.322 -0.039 (0) - [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) - H[13C][18O]O2- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) - H[13C]O2[18O]- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) - Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.546e-008 4.554e-008 -7.342 -7.342 0.001 (0) - [13C]O3-2 3.098e-008 2.170e-008 -7.509 -7.664 -0.155 (0) - CaH[13C][18O]O2+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O[18O]O+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.615e-010 3.620e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.126 -135.125 0.001 (0) -[14C](4) 3.145e-015 - H[14C]O3- 2.541e-015 2.324e-015 -14.595 -14.634 -0.039 (0) - [14C]O2 5.286e-016 5.295e-016 -15.277 -15.276 0.001 (0) - CaH[14C]O3+ 5.365e-017 4.921e-017 -16.270 -16.308 -0.037 (0) - H[14C][18O]O2- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) - H[14C]O[18O]O- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) - H[14C]O2[18O]- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) - Ca[14C]O3 2.941e-018 2.946e-018 -17.532 -17.531 0.001 (0) - [14C]O[18O] 2.198e-018 2.202e-018 -17.658 -17.657 0.001 (0) - [14C]O3-2 1.509e-018 1.057e-018 -17.821 -17.976 -0.155 (0) - CaH[14C]O2[18O]+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) - CaH[14C][18O]O2+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) - CaH[14C]O[18O]O+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) - Ca[14C]O2[18O] 1.760e-020 1.763e-020 -19.754 -19.754 0.001 (0) - H[14C]O[18O]2- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) - H[14C][18O]2O- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) - H[14C][18O]O[18O]- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) - [14C]O2[18O]-2 9.030e-021 6.326e-021 -20.044 -20.199 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.365e-017 - O[18O] 4.356e-017 4.363e-017 -16.361 -16.360 0.001 (0) - [18O]2 4.346e-020 4.353e-020 -19.362 -19.361 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.95 -124.81 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -132.27 -135.13 -2.86 [14C]H4 - [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 - [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] - [18O]2(g) -17.07 -19.36 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.34 -12.18 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.48 -6.78 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.27 -4.08 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.17 -9.48 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.99 -122.85 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.06 -39.21 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.07 -13.96 -2.89 O2 - O[18O](g) -13.77 -16.66 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 16. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 15. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 - Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 - Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.44e-011 - Ca[14C]O3(s) 2.46e-016 2.46e-016 4.91e-013 - Ca[14C]O2[18O](s) 1.51e-018 1.51e-018 3.02e-015 - Ca[14C]O[18O]2(s) 3.10e-021 3.10e-021 6.21e-018 - Ca[14C][18O]3(s) 2.12e-024 2.12e-024 4.25e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.995 permil - R(13C) 1.10659e-002 -10.227 permil - R(14C) 4.96082e-013 42.188 pmc - R(18O) H2O(l) 1.99518e-003 -4.9965 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9965 permil - R(13C) CO2(aq) 1.09867e-002 -17.311 permil - R(14C) CO2(aq) 4.89002e-013 41.586 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9965 permil - R(13C) HCO3- 1.10822e-002 -8.7616 permil - R(14C) HCO3- 4.97547e-013 42.312 pmc - R(18O) CO3-2 1.99518e-003 -4.9965 permil - R(13C) CO3-2 1.10663e-002 -10.184 permil - R(14C) CO3-2 4.96120e-013 42.191 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11042e-002 -6.7983 permil - R(14C) Calcite 4.99520e-013 42.48 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6693e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.463e-005 6.444e-005 - [14C] 2.897e-015 2.889e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.105 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.983e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.351 -123.351 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.225e-040 - H2 4.612e-040 4.620e-040 -39.336 -39.335 0.001 (0) -O(0) 3.900e-014 - O2 1.942e-014 1.945e-014 -13.712 -13.711 0.001 (0) - O[18O] 7.749e-017 7.762e-017 -16.111 -16.110 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.310 -125.310 0.001 (0) -[13C](4) 6.463e-005 - H[13C]O3- 5.213e-005 4.769e-005 -4.283 -4.322 -0.039 (0) - [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) - H[13C]O[18O]O- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) - H[13C]O2[18O]- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) - H[13C][18O]O2- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) - Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.550e-008 4.557e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.100e-008 2.172e-008 -7.509 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - CaH[13C]O[18O]O+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.617e-010 3.623e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.856e-010 1.300e-010 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.662 -135.661 0.001 (0) -[14C](4) 2.897e-015 - H[14C]O3- 2.340e-015 2.141e-015 -14.631 -14.669 -0.039 (0) - [14C]O2 4.870e-016 4.878e-016 -15.312 -15.312 0.001 (0) - CaH[14C]O3+ 4.942e-017 4.534e-017 -16.306 -16.344 -0.037 (0) - H[14C][18O]O2- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) - H[14C]O[18O]O- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) - H[14C]O2[18O]- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) - Ca[14C]O3 2.709e-018 2.714e-018 -17.567 -17.566 0.001 (0) - [14C]O[18O] 2.025e-018 2.028e-018 -17.694 -17.693 0.001 (0) - [14C]O3-2 1.390e-018 9.736e-019 -17.857 -18.012 -0.155 (0) - CaH[14C]O2[18O]+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) - CaH[14C][18O]O2+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) - CaH[14C]O[18O]O+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) - Ca[14C]O2[18O] 1.622e-020 1.624e-020 -19.790 -19.789 0.001 (0) - H[14C][18O]2O- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) - H[14C][18O]O[18O]- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) - H[14C]O[18O]2- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) - [14C]O2[18O]-2 8.319e-021 5.828e-021 -20.080 -20.234 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 7.765e-017 - O[18O] 7.749e-017 7.762e-017 -16.111 -16.110 0.001 (0) - [18O]2 7.731e-020 7.744e-020 -19.112 -19.111 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.45 -125.31 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -132.80 -135.66 -2.86 [14C]H4 - [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 - [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] - [18O]2(g) -16.82 -19.11 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.37 -12.22 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.52 -6.82 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.31 -4.12 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.21 -9.52 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.49 -123.35 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.82 -13.71 -2.89 O2 - O[18O](g) -13.52 -16.41 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 17. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 16. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.73e-005 - Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 - Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.45e-011 - Ca[14C]O3(s) 2.26e-016 2.26e-016 4.52e-013 - Ca[14C]O2[18O](s) 1.39e-018 1.39e-018 2.79e-015 - Ca[14C]O[18O]2(s) 2.86e-021 2.86e-021 5.72e-018 - Ca[14C][18O]3(s) 1.96e-024 1.95e-024 3.91e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9948 permil - R(13C) 1.10736e-002 -9.5335 permil - R(14C) 4.57008e-013 38.865 pmc - R(18O) H2O(l) 1.99518e-003 -4.9963 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9963 permil - R(13C) CO2(aq) 1.09944e-002 -16.622 permil - R(14C) CO2(aq) 4.50485e-013 38.31 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9963 permil - R(13C) HCO3- 1.10900e-002 -8.0665 permil - R(14C) HCO3- 4.58358e-013 38.98 pmc - R(18O) CO3-2 1.99518e-003 -4.9963 permil - R(13C) CO3-2 1.10741e-002 -9.4901 permil - R(14C) CO3-2 4.57043e-013 38.868 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11120e-002 -6.1019 permil - R(14C) Calcite 4.60175e-013 39.134 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6761e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.467e-005 6.448e-005 - [14C] 2.669e-015 2.661e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.064 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.986e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.024 -123.023 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.114e-039 - H2 5.568e-040 5.577e-040 -39.254 -39.254 0.001 (0) -O(0) 2.676e-014 - O2 1.333e-014 1.335e-014 -13.875 -13.875 0.001 (0) - O[18O] 5.318e-017 5.327e-017 -16.274 -16.274 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.983 -124.982 0.001 (0) -[13C](4) 6.467e-005 - H[13C]O3- 5.217e-005 4.772e-005 -4.283 -4.321 -0.039 (0) - [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 (0) - [13C]O[18O] 4.553e-008 4.560e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.102e-008 2.173e-008 -7.508 -7.663 -0.155 (0) - CaH[13C]O[18O]O+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.371 -135.370 0.001 (0) -[14C](4) 2.669e-015 - H[14C]O3- 2.156e-015 1.972e-015 -14.666 -14.705 -0.039 (0) - [14C]O2 4.486e-016 4.494e-016 -15.348 -15.347 0.001 (0) - CaH[14C]O3+ 4.553e-017 4.176e-017 -16.342 -16.379 -0.037 (0) - H[14C][18O]O2- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) - H[14C]O2[18O]- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) - Ca[14C]O3 2.496e-018 2.500e-018 -17.603 -17.602 0.001 (0) - [14C]O[18O] 1.866e-018 1.869e-018 -17.729 -17.728 0.001 (0) - [14C]O3-2 1.280e-018 8.969e-019 -17.893 -18.047 -0.155 (0) - CaH[14C]O2[18O]+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) - CaH[14C][18O]O2+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) - Ca[14C]O2[18O] 1.494e-020 1.496e-020 -19.826 -19.825 0.001 (0) - H[14C][18O]O[18O]- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) - H[14C]O[18O]2- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) - H[14C][18O]2O- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) - [14C]O2[18O]-2 7.664e-021 5.369e-021 -20.116 -20.270 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 5.329e-017 - O[18O] 5.318e-017 5.327e-017 -16.274 -16.274 0.001 (0) - [18O]2 5.305e-020 5.314e-020 -19.275 -19.275 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.12 -124.98 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -132.51 -135.37 -2.86 [14C]H4 - [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 - [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -16.98 -19.27 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.16 -123.02 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.10 -39.25 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.98 -13.87 -2.89 O2 - O[18O](g) -13.68 -16.57 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 18. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 17. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 - Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 - Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.45e-011 - Ca[14C]O3(s) 2.08e-016 2.08e-016 4.17e-013 - Ca[14C]O2[18O](s) 1.28e-018 1.28e-018 2.57e-015 - Ca[14C]O[18O]2(s) 2.63e-021 2.63e-021 5.27e-018 - Ca[14C][18O]3(s) 1.80e-024 1.80e-024 3.60e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9947 permil - R(13C) 1.10808e-002 -8.8939 permil - R(14C) 4.21011e-013 35.804 pmc - R(18O) H2O(l) 1.99518e-003 -4.9962 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9962 permil - R(13C) CO2(aq) 1.10015e-002 -15.987 permil - R(14C) CO2(aq) 4.15002e-013 35.293 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9962 permil - R(13C) HCO3- 1.10972e-002 -7.4261 permil - R(14C) HCO3- 4.22255e-013 35.909 pmc - R(18O) CO3-2 1.99518e-003 -4.9962 permil - R(13C) CO3-2 1.10812e-002 -8.8505 permil - R(14C) CO3-2 4.21044e-013 35.806 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11192e-002 -5.4601 permil - R(14C) Calcite 4.23929e-013 36.052 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2661e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7324e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.471e-005 6.453e-005 - [14C] 2.459e-015 2.452e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.117 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.985e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.445 -123.445 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.738e-040 - H2 4.369e-040 4.376e-040 -39.360 -39.359 0.001 (0) -O(0) 4.346e-014 - O2 2.165e-014 2.168e-014 -13.665 -13.664 0.001 (0) - O[18O] 8.637e-017 8.652e-017 -16.064 -16.063 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.404 -125.403 0.001 (0) -[13C](4) 6.471e-005 - H[13C]O3- 5.220e-005 4.776e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.096e-005 1.097e-005 -4.960 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C][18O]O2- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.556e-008 4.563e-008 -7.341 -7.341 0.001 (0) - [13C]O3-2 3.104e-008 2.175e-008 -7.508 -7.663 -0.155 (0) - CaH[13C][18O]O2+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.622e-010 3.628e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.827 -135.827 0.001 (0) -[14C](4) 2.459e-015 - H[14C]O3- 1.986e-015 1.817e-015 -14.702 -14.741 -0.039 (0) - [14C]O2 4.133e-016 4.140e-016 -15.384 -15.383 0.001 (0) - CaH[14C]O3+ 4.194e-017 3.847e-017 -16.377 -16.415 -0.037 (0) - H[14C][18O]O2- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) - H[14C]O[18O]O- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) - H[14C]O2[18O]- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) - Ca[14C]O3 2.299e-018 2.303e-018 -17.638 -17.638 0.001 (0) - [14C]O[18O] 1.719e-018 1.721e-018 -17.765 -17.764 0.001 (0) - [14C]O3-2 1.179e-018 8.263e-019 -17.928 -18.083 -0.155 (0) - CaH[14C]O2[18O]+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) - CaH[14C][18O]O2+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) - CaH[14C]O[18O]O+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) - Ca[14C]O2[18O] 1.376e-020 1.379e-020 -19.861 -19.861 0.001 (0) - H[14C]O[18O]2- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) - H[14C][18O]2O- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) - H[14C][18O]O[18O]- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) - [14C]O2[18O]-2 7.060e-021 4.946e-021 -20.151 -20.306 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 8.655e-017 - O[18O] 8.637e-017 8.652e-017 -16.064 -16.063 0.001 (0) - [18O]2 8.616e-020 8.631e-020 -19.065 -19.064 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.54 -125.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -132.97 -135.83 -2.86 [14C]H4 - [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 - [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] - [18O]2(g) -16.77 -19.06 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.44 -12.29 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.59 -6.89 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.38 -4.19 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.28 -9.59 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.58 -123.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.21 -39.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.77 -13.66 -2.89 O2 - O[18O](g) -13.47 -16.36 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 19. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 18. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 6.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 - Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 - Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 - Ca[14C]O3(s) 1.92e-016 1.92e-016 3.84e-013 - Ca[14C]O2[18O](s) 1.18e-018 1.18e-018 2.36e-015 - Ca[14C]O[18O]2(s) 2.43e-021 2.43e-021 4.85e-018 - Ca[14C][18O]3(s) 1.66e-024 1.66e-024 3.32e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9946 permil - R(13C) 1.10874e-002 -8.3046 permil - R(14C) 3.87850e-013 32.984 pmc - R(18O) H2O(l) 1.99518e-003 -4.9961 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9961 permil - R(13C) CO2(aq) 1.10080e-002 -15.402 permil - R(14C) CO2(aq) 3.82314e-013 32.513 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9961 permil - R(13C) HCO3- 1.11038e-002 -6.8359 permil - R(14C) HCO3- 3.88995e-013 33.081 pmc - R(18O) CO3-2 1.99518e-003 -4.9961 permil - R(13C) CO3-2 1.10878e-002 -8.2611 permil - R(14C) CO3-2 3.87880e-013 32.986 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11258e-002 -4.8688 permil - R(14C) Calcite 3.90538e-013 33.212 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2677e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5596e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.475e-005 6.456e-005 - [14C] 2.265e-015 2.259e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.123 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.983e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.499 -123.498 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.474e-040 - H2 4.237e-040 4.244e-040 -39.373 -39.372 0.001 (0) -O(0) 4.621e-014 - O2 2.301e-014 2.305e-014 -13.638 -13.637 0.001 (0) - O[18O] 9.183e-017 9.198e-017 -16.037 -16.036 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.457 -125.456 0.001 (0) -[13C](4) 6.475e-005 - H[13C]O3- 5.223e-005 4.778e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.559e-008 4.566e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.106e-008 2.176e-008 -7.508 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.859e-010 1.302e-010 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.916 -135.916 0.001 (0) -[14C](4) 2.265e-015 - H[14C]O3- 1.830e-015 1.674e-015 -14.738 -14.776 -0.039 (0) - [14C]O2 3.807e-016 3.814e-016 -15.419 -15.419 0.001 (0) - CaH[14C]O3+ 3.864e-017 3.544e-017 -16.413 -16.450 -0.037 (0) - H[14C][18O]O2- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) - H[14C]O[18O]O- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) - H[14C]O2[18O]- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) - Ca[14C]O3 2.118e-018 2.122e-018 -17.674 -17.673 0.001 (0) - [14C]O[18O] 1.583e-018 1.586e-018 -17.800 -17.800 0.001 (0) - [14C]O3-2 1.087e-018 7.612e-019 -17.964 -18.118 -0.155 (0) - CaH[14C]O2[18O]+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) - CaH[14C][18O]O2+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) - CaH[14C]O[18O]O+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) - Ca[14C]O2[18O] 1.268e-020 1.270e-020 -19.897 -19.896 0.001 (0) - H[14C][18O]2O- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) - H[14C][18O]O[18O]- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) - H[14C]O[18O]2- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) - [14C]O2[18O]-2 6.504e-021 4.556e-021 -20.187 -20.341 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.201e-017 - O[18O] 9.183e-017 9.198e-017 -16.037 -16.036 0.001 (0) - [18O]2 9.161e-020 9.176e-020 -19.038 -19.037 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.60 -125.46 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 - [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 - [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -16.75 -19.04 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.63 -6.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.42 -4.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.64 -123.50 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.22 -39.37 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.74 -13.64 -2.89 O2 - O[18O](g) -13.44 -16.34 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 20. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 19. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 6.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 - Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 - Ca[14C]O3(s) 1.77e-016 1.77e-016 3.54e-013 - Ca[14C]O2[18O](s) 1.09e-018 1.09e-018 2.18e-015 - Ca[14C]O[18O]2(s) 2.23e-021 2.23e-021 4.47e-018 - Ca[14C][18O]3(s) 1.53e-024 1.53e-024 3.06e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9944 permil - R(13C) 1.10934e-002 -7.7616 permil - R(14C) 3.57300e-013 30.386 pmc - R(18O) H2O(l) 1.99518e-003 -4.9959 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9959 permil - R(13C) CO2(aq) 1.10140e-002 -14.863 permil - R(14C) CO2(aq) 3.52201e-013 29.952 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9959 permil - R(13C) HCO3- 1.11099e-002 -6.292 permil - R(14C) HCO3- 3.58355e-013 30.475 pmc - R(18O) CO3-2 1.99518e-003 -4.9959 permil - R(13C) CO3-2 1.10939e-002 -7.7181 permil - R(14C) CO3-2 3.57328e-013 30.388 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11319e-002 -4.3238 permil - R(14C) Calcite 3.59776e-013 30.596 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7163e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.479e-005 6.460e-005 - [14C] 2.087e-015 2.081e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.116 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.000e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.443 -123.442 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.749e-040 - H2 4.374e-040 4.382e-040 -39.359 -39.358 0.001 (0) -O(0) 4.335e-014 - O2 2.159e-014 2.163e-014 -13.666 -13.665 0.001 (0) - O[18O] 8.615e-017 8.629e-017 -16.065 -16.064 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.401 -125.401 0.001 (0) -[13C](4) 6.479e-005 - H[13C]O3- 5.226e-005 4.781e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.561e-008 4.568e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.108e-008 2.177e-008 -7.508 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.896 -135.896 0.001 (0) -[14C](4) 2.087e-015 - H[14C]O3- 1.686e-015 1.542e-015 -14.773 -14.812 -0.039 (0) - [14C]O2 3.507e-016 3.513e-016 -15.455 -15.454 0.001 (0) - CaH[14C]O3+ 3.559e-017 3.265e-017 -16.449 -16.486 -0.037 (0) - H[14C][18O]O2- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) - H[14C]O[18O]O- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) - H[14C]O2[18O]- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) - Ca[14C]O3 1.951e-018 1.955e-018 -17.710 -17.709 0.001 (0) - [14C]O[18O] 1.458e-018 1.461e-018 -17.836 -17.835 0.001 (0) - [14C]O3-2 1.001e-018 7.012e-019 -18.000 -18.154 -0.155 (0) - CaH[14C]O2[18O]+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) - CaH[14C][18O]O2+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) - CaH[14C]O[18O]O+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) - Ca[14C]O2[18O] 1.168e-020 1.170e-020 -19.933 -19.932 0.001 (0) - H[14C][18O]O[18O]- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) - H[14C]O[18O]2- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) - H[14C][18O]2O- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) - [14C]O2[18O]-2 5.991e-021 4.197e-021 -20.222 -20.377 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 8.632e-017 - O[18O] 8.615e-017 8.629e-017 -16.065 -16.064 0.001 (0) - [18O]2 8.594e-020 8.608e-020 -19.066 -19.065 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.54 -125.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -133.04 -135.90 -2.86 [14C]H4 - [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 - [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] - [18O]2(g) -16.77 -19.07 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.51 -12.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.58 -123.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.21 -39.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.77 -13.67 -2.89 O2 - O[18O](g) -13.47 -16.37 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 21. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 20. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 7.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 - Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.47e-011 - Ca[14C]O3(s) 1.63e-016 1.63e-016 3.26e-013 - Ca[14C]O2[18O](s) 1.00e-018 1.00e-018 2.01e-015 - Ca[14C]O[18O]2(s) 2.06e-021 2.06e-021 4.12e-018 - Ca[14C][18O]3(s) 1.41e-024 1.41e-024 2.82e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9943 permil - R(13C) 1.10990e-002 -7.2611 permil - R(14C) 3.29157e-013 27.992 pmc - R(18O) H2O(l) 1.99518e-003 -4.9958 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9958 permil - R(13C) CO2(aq) 1.10196e-002 -14.366 permil - R(14C) CO2(aq) 3.24459e-013 27.593 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9958 permil - R(13C) HCO3- 1.11155e-002 -5.7908 permil - R(14C) HCO3- 3.30129e-013 28.075 pmc - R(18O) CO3-2 1.99518e-003 -4.9958 permil - R(13C) CO3-2 1.10995e-002 -7.2176 permil - R(14C) CO3-2 3.29182e-013 27.994 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11375e-002 -3.8217 permil - R(14C) Calcite 3.31438e-013 28.186 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.771e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.482e-005 6.463e-005 - [14C] 1.922e-015 1.917e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.093 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.996e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.258 -123.258 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.732e-040 - H2 4.866e-040 4.874e-040 -39.313 -39.312 0.001 (0) -O(0) 3.504e-014 - O2 1.745e-014 1.748e-014 -13.758 -13.758 0.001 (0) - O[18O] 6.963e-017 6.974e-017 -16.157 -16.157 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.216 -125.215 0.001 (0) -[13C](4) 6.482e-005 - H[13C]O3- 5.228e-005 4.783e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.563e-008 4.571e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.747 -135.746 0.001 (0) -[14C](4) 1.922e-015 - H[14C]O3- 1.553e-015 1.421e-015 -14.809 -14.848 -0.039 (0) - [14C]O2 3.231e-016 3.236e-016 -15.491 -15.490 0.001 (0) - CaH[14C]O3+ 3.279e-017 3.008e-017 -16.484 -16.522 -0.037 (0) - H[14C][18O]O2- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) - H[14C]O[18O]O- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) - H[14C]O2[18O]- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) - Ca[14C]O3 1.798e-018 1.801e-018 -17.745 -17.745 0.001 (0) - [14C]O[18O] 1.344e-018 1.346e-018 -17.872 -17.871 0.001 (0) - [14C]O3-2 9.221e-019 6.460e-019 -18.035 -18.190 -0.155 (0) - CaH[14C]O2[18O]+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) - CaH[14C][18O]O2+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) - CaH[14C]O[18O]O+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) - Ca[14C]O2[18O] 1.076e-020 1.078e-020 -19.968 -19.967 0.001 (0) - H[14C]O[18O]2- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) - H[14C][18O]2O- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) - H[14C][18O]O[18O]- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) - [14C]O2[18O]-2 5.520e-021 3.867e-021 -20.258 -20.413 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.976e-017 - O[18O] 6.963e-017 6.974e-017 -16.157 -16.157 0.001 (0) - [18O]2 6.946e-020 6.957e-020 -19.158 -19.158 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.36 -125.22 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -132.89 -135.75 -2.86 [14C]H4 - [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 - [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -16.87 -19.16 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.40 -123.26 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.16 -39.31 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.87 -13.76 -2.89 O2 - O[18O](g) -13.57 -16.46 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 22. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 21. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 7.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 - Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.47e-011 - Ca[14C]O3(s) 1.50e-016 1.50e-016 3.00e-013 - Ca[14C]O2[18O](s) 9.24e-019 9.24e-019 1.85e-015 - Ca[14C]O[18O]2(s) 1.90e-021 1.90e-021 3.79e-018 - Ca[14C][18O]3(s) 1.30e-024 1.30e-024 2.60e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9941 permil - R(13C) 1.11042e-002 -6.8 permil - R(14C) 3.03230e-013 25.787 pmc - R(18O) H2O(l) 1.99518e-003 -4.9957 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9957 permil - R(13C) CO2(aq) 1.10247e-002 -13.908 permil - R(14C) CO2(aq) 2.98902e-013 25.419 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9957 permil - R(13C) HCO3- 1.11206e-002 -5.329 permil - R(14C) HCO3- 3.04125e-013 25.863 pmc - R(18O) CO3-2 1.99518e-003 -4.9957 permil - R(13C) CO3-2 1.11047e-002 -6.7565 permil - R(14C) CO3-2 3.03253e-013 25.789 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11426e-002 -3.3589 permil - R(14C) Calcite 3.05331e-013 25.966 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6789e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.485e-005 6.466e-005 - [14C] 1.771e-015 1.766e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.135 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.982e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.591 -123.590 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.036e-040 - H2 4.018e-040 4.025e-040 -39.396 -39.395 0.001 (0) -O(0) 5.138e-014 - O2 2.559e-014 2.563e-014 -13.592 -13.591 0.001 (0) - O[18O] 1.021e-016 1.023e-016 -15.991 -15.990 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.548 -125.548 0.001 (0) -[13C](4) 6.485e-005 - H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.565e-008 4.573e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.111e-008 2.179e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.115 -136.115 0.001 (0) -[14C](4) 1.771e-015 - H[14C]O3- 1.431e-015 1.309e-015 -14.845 -14.883 -0.039 (0) - [14C]O2 2.977e-016 2.981e-016 -15.526 -15.526 0.001 (0) - CaH[14C]O3+ 3.021e-017 2.771e-017 -16.520 -16.557 -0.037 (0) - H[14C][18O]O2- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) - H[14C]O2[18O]- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) - Ca[14C]O3 1.656e-018 1.659e-018 -17.781 -17.780 0.001 (0) - [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.907 0.001 (0) - [14C]O3-2 8.495e-019 5.951e-019 -18.071 -18.225 -0.155 (0) - CaH[14C]O2[18O]+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) - CaH[14C][18O]O2+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) - Ca[14C]O2[18O] 9.912e-021 9.928e-021 -20.004 -20.003 0.001 (0) - H[14C][18O]2O- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) - H[14C][18O]O[18O]- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) - H[14C]O[18O]2- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) - [14C]O2[18O]-2 5.085e-021 3.562e-021 -20.294 -20.448 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.023e-016 - O[18O] 1.021e-016 1.023e-016 -15.991 -15.990 0.001 (0) - [18O]2 1.019e-019 1.020e-019 -18.992 -18.991 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.69 -125.55 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -133.25 -136.11 -2.86 [14C]H4 - [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 - [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -16.70 -18.99 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.73 -123.59 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.25 -39.40 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 23. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 22. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 8.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 - Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 - Ca[14C]O3(s) 1.38e-016 1.38e-016 2.76e-013 - Ca[14C]O2[18O](s) 8.51e-019 8.51e-019 1.70e-015 - Ca[14C]O[18O]2(s) 1.75e-021 1.75e-021 3.49e-018 - Ca[14C][18O]3(s) 1.20e-024 1.19e-024 2.39e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.994 permil - R(13C) 1.11089e-002 -6.3751 permil - R(14C) 2.79345e-013 23.756 pmc - R(18O) H2O(l) 1.99518e-003 -4.9955 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9955 permil - R(13C) CO2(aq) 1.10294e-002 -13.486 permil - R(14C) CO2(aq) 2.75358e-013 23.417 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9955 permil - R(13C) HCO3- 1.11254e-002 -4.9035 permil - R(14C) HCO3- 2.80170e-013 23.826 pmc - R(18O) CO3-2 1.99518e-003 -4.9955 permil - R(13C) CO3-2 1.11094e-002 -6.3315 permil - R(14C) CO3-2 2.79366e-013 23.758 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11474e-002 -2.9325 permil - R(14C) Calcite 2.81281e-013 23.921 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.488e-005 6.469e-005 - [14C] 1.631e-015 1.627e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.173 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.983e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.897 -123.896 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.739e-040 - H2 3.369e-040 3.375e-040 -39.472 -39.472 0.001 (0) -O(0) 7.308e-014 - O2 3.639e-014 3.645e-014 -13.439 -13.438 0.001 (0) - O[18O] 1.452e-016 1.455e-016 -15.838 -15.837 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.854 -125.854 0.001 (0) -[13C](4) 6.488e-005 - H[13C]O3- 5.233e-005 4.788e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.567e-008 4.575e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.457 -136.456 0.001 (0) -[14C](4) 1.631e-015 - H[14C]O3- 1.318e-015 1.206e-015 -14.880 -14.919 -0.039 (0) - [14C]O2 2.742e-016 2.747e-016 -15.562 -15.561 0.001 (0) - CaH[14C]O3+ 2.783e-017 2.553e-017 -16.556 -16.593 -0.037 (0) - H[14C][18O]O2- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) - H[14C]O[18O]O- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) - H[14C]O2[18O]- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) - Ca[14C]O3 1.526e-018 1.528e-018 -17.817 -17.816 0.001 (0) - [14C]O[18O] 1.140e-018 1.142e-018 -17.943 -17.942 0.001 (0) - [14C]O3-2 7.826e-019 5.482e-019 -18.106 -18.261 -0.155 (0) - CaH[14C]O2[18O]+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) - CaH[14C][18O]O2+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) - CaH[14C]O[18O]O+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) - Ca[14C]O2[18O] 9.131e-021 9.146e-021 -20.039 -20.039 0.001 (0) - H[14C][18O]O[18O]- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) - H[14C]O[18O]2- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) - H[14C][18O]2O- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) - [14C]O2[18O]-2 4.684e-021 3.282e-021 -20.329 -20.484 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.455e-016 - O[18O] 1.452e-016 1.455e-016 -15.838 -15.837 0.001 (0) - [18O]2 1.449e-019 1.451e-019 -18.839 -18.838 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.99 -125.85 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 - [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 - [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -16.55 -18.84 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.62 -12.47 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.77 -7.07 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.56 -4.37 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.46 -9.77 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.04 -123.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.32 -39.47 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.55 -13.44 -2.89 O2 - O[18O](g) -13.25 -16.14 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 24. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 23. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 8.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 - Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 - Ca[14C]O3(s) 1.27e-016 1.27e-016 2.55e-013 - Ca[14C]O2[18O](s) 7.84e-019 7.84e-019 1.57e-015 - Ca[14C]O[18O]2(s) 1.61e-021 1.61e-021 3.22e-018 - Ca[14C][18O]3(s) 1.10e-024 1.10e-024 2.20e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9939 permil - R(13C) 1.11133e-002 -5.9835 permil - R(14C) 2.57341e-013 21.885 pmc - R(18O) H2O(l) 1.99518e-003 -4.9954 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9954 permil - R(13C) CO2(aq) 1.10338e-002 -13.097 permil - R(14C) CO2(aq) 2.53668e-013 21.573 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9954 permil - R(13C) HCO3- 1.11298e-002 -4.5113 permil - R(14C) HCO3- 2.58101e-013 21.949 pmc - R(18O) CO3-2 1.99518e-003 -4.9954 permil - R(13C) CO3-2 1.11138e-002 -5.9399 permil - R(14C) CO3-2 2.57361e-013 21.887 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11518e-002 -2.5396 permil - R(14C) Calcite 2.59125e-013 22.037 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2543e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.490e-005 6.471e-005 - [14C] 1.503e-015 1.499e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.161 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.001e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.797 -123.796 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.137e-040 - H2 3.568e-040 3.574e-040 -39.448 -39.447 0.001 (0) -O(0) 6.515e-014 - O2 3.245e-014 3.250e-014 -13.489 -13.488 0.001 (0) - O[18O] 1.295e-016 1.297e-016 -15.888 -15.887 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.754 -125.754 0.001 (0) -[13C](4) 6.490e-005 - H[13C]O3- 5.235e-005 4.789e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.393 -136.392 0.001 (0) -[14C](4) 1.503e-015 - H[14C]O3- 1.214e-015 1.111e-015 -14.916 -14.954 -0.039 (0) - [14C]O2 2.526e-016 2.530e-016 -15.598 -15.597 0.001 (0) - CaH[14C]O3+ 2.564e-017 2.352e-017 -16.591 -16.629 -0.037 (0) - H[14C][18O]O2- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) - H[14C]O[18O]O- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) - H[14C]O2[18O]- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) - Ca[14C]O3 1.405e-018 1.408e-018 -17.852 -17.851 0.001 (0) - [14C]O[18O] 1.050e-018 1.052e-018 -17.979 -17.978 0.001 (0) - [14C]O3-2 7.209e-019 5.051e-019 -18.142 -18.297 -0.155 (0) - CaH[14C]O2[18O]+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) - CaH[14C][18O]O2+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) - CaH[14C]O[18O]O+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) - Ca[14C]O2[18O] 8.412e-021 8.426e-021 -20.075 -20.074 0.001 (0) - H[14C]O[18O]2- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) - H[14C][18O]2O- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) - H[14C][18O]O[18O]- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) - [14C]O2[18O]-2 4.315e-021 3.023e-021 -20.365 -20.520 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.297e-016 - O[18O] 1.295e-016 1.297e-016 -15.888 -15.887 0.001 (0) - [18O]2 1.292e-019 1.294e-019 -18.889 -18.888 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 - [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 - [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -16.60 -18.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.66 -12.50 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.80 -7.10 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.59 -4.40 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.49 -9.80 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.94 -123.80 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.60 -13.49 -2.89 O2 - O[18O](g) -13.30 -16.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 25. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 24. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 9.0000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 - Ca[14C]O3(s) 1.17e-016 1.17e-016 2.35e-013 - Ca[14C]O2[18O](s) 7.22e-019 7.22e-019 1.44e-015 - Ca[14C]O[18O]2(s) 1.48e-021 1.48e-021 2.97e-018 - Ca[14C][18O]3(s) 1.01e-024 1.01e-024 2.03e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9937 permil - R(13C) 1.11173e-002 -5.6227 permil - R(14C) 2.37071e-013 20.161 pmc - R(18O) H2O(l) 1.99518e-003 -4.9952 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9952 permil - R(13C) CO2(aq) 1.10378e-002 -12.739 permil - R(14C) CO2(aq) 2.33687e-013 19.873 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9952 permil - R(13C) HCO3- 1.11338e-002 -4.15 permil - R(14C) HCO3- 2.37771e-013 20.221 pmc - R(18O) CO3-2 1.99518e-003 -4.9952 permil - R(13C) CO3-2 1.11178e-002 -5.5791 permil - R(14C) CO3-2 2.37089e-013 20.163 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11559e-002 -2.1775 permil - R(14C) Calcite 2.38714e-013 20.301 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2973e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8339e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.493e-005 6.474e-005 - [14C] 1.385e-015 1.380e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.153 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.004e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.739 -123.739 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.377e-040 - H2 3.689e-040 3.695e-040 -39.433 -39.432 0.001 (0) -O(0) 6.097e-014 - O2 3.036e-014 3.041e-014 -13.518 -13.517 0.001 (0) - O[18O] 1.212e-016 1.214e-016 -15.917 -15.916 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.697 -125.696 0.001 (0) -[13C](4) 6.493e-005 - H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.571e-008 4.578e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.371 -136.370 0.001 (0) -[14C](4) 1.385e-015 - H[14C]O3- 1.118e-015 1.023e-015 -14.951 -14.990 -0.039 (0) - [14C]O2 2.327e-016 2.331e-016 -15.633 -15.632 0.001 (0) - CaH[14C]O3+ 2.362e-017 2.166e-017 -16.627 -16.664 -0.037 (0) - H[14C][18O]O2- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) - H[14C]O[18O]O- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) - H[14C]O2[18O]- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) - Ca[14C]O3 1.295e-018 1.297e-018 -17.888 -17.887 0.001 (0) - [14C]O[18O] 9.677e-019 9.693e-019 -18.014 -18.014 0.001 (0) - [14C]O3-2 6.641e-019 4.653e-019 -18.178 -18.332 -0.155 (0) - CaH[14C]O2[18O]+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) - CaH[14C][18O]O2+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) - CaH[14C]O[18O]O+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) - Ca[14C]O2[18O] 7.749e-021 7.762e-021 -20.111 -20.110 0.001 (0) - H[14C][18O]2O- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) - H[14C][18O]O[18O]- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) - H[14C]O[18O]2- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) - [14C]O2[18O]-2 3.975e-021 2.785e-021 -20.401 -20.555 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.214e-016 - O[18O] 1.212e-016 1.214e-016 -15.917 -15.916 0.001 (0) - [18O]2 1.209e-019 1.211e-019 -18.918 -18.917 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -133.51 -136.37 -2.86 [14C]H4 - [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 - [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -16.63 -18.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.69 -12.54 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.84 -7.14 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.63 -4.44 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.88 -123.74 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.28 -39.43 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.62 -13.52 -2.89 O2 - O[18O](g) -13.32 -16.22 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 26. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 25. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 9.5000e-003 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 - Ca[14C]O3(s) 1.08e-016 1.08e-016 2.16e-013 - Ca[14C]O2[18O](s) 6.66e-019 6.66e-019 1.33e-015 - Ca[14C]O[18O]2(s) 1.37e-021 1.37e-021 2.73e-018 - Ca[14C][18O]3(s) 9.35e-025 9.34e-025 1.87e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9936 permil - R(13C) 1.11211e-002 -5.2902 permil - R(14C) 2.18397e-013 18.573 pmc - R(18O) H2O(l) 1.99518e-003 -4.9951 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9951 permil - R(13C) CO2(aq) 1.10415e-002 -12.409 permil - R(14C) CO2(aq) 2.15280e-013 18.308 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9951 permil - R(13C) HCO3- 1.11375e-002 -3.817 permil - R(14C) HCO3- 2.19042e-013 18.628 pmc - R(18O) CO3-2 1.99518e-003 -4.9951 permil - R(13C) CO3-2 1.11215e-002 -5.2466 permil - R(14C) CO3-2 2.18414e-013 18.574 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11596e-002 -1.8439 permil - R(14C) Calcite 2.19911e-013 18.702 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.642e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.495e-005 6.476e-005 - [14C] 1.275e-015 1.272e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.184 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.010e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.987 -123.986 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.399e-040 - H2 3.199e-040 3.205e-040 -39.495 -39.494 0.001 (0) -O(0) 8.104e-014 - O2 4.036e-014 4.043e-014 -13.394 -13.393 0.001 (0) - O[18O] 1.611e-016 1.613e-016 -15.793 -15.792 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.944 -125.943 0.001 (0) -[13C](4) 6.495e-005 - H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.654 -136.653 0.001 (0) -[14C](4) 1.275e-015 - H[14C]O3- 1.030e-015 9.426e-016 -14.987 -15.026 -0.039 (0) - [14C]O2 2.144e-016 2.147e-016 -15.669 -15.668 0.001 (0) - CaH[14C]O3+ 2.176e-017 1.996e-017 -16.662 -16.700 -0.037 (0) - H[14C][18O]O2- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) - H[14C]O[18O]O- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) - H[14C]O2[18O]- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) - Ca[14C]O3 1.193e-018 1.195e-018 -17.923 -17.923 0.001 (0) - [14C]O[18O] 8.915e-019 8.929e-019 -18.050 -18.049 0.001 (0) - [14C]O3-2 6.118e-019 4.286e-019 -18.213 -18.368 -0.155 (0) - CaH[14C]O2[18O]+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) - CaH[14C][18O]O2+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) - CaH[14C]O[18O]O+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) - Ca[14C]O2[18O] 7.139e-021 7.151e-021 -20.146 -20.146 0.001 (0) - H[14C][18O]O[18O]- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) - H[14C]O[18O]2- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) - H[14C][18O]2O- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) - [14C]O2[18O]-2 3.662e-021 2.566e-021 -20.436 -20.591 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.614e-016 - O[18O] 1.611e-016 1.613e-016 -15.793 -15.792 0.001 (0) - [18O]2 1.607e-019 1.609e-019 -18.794 -18.793 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 - [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 - [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -16.50 -18.79 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.73 -12.57 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.88 -7.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.67 -4.47 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.13 -123.99 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.50 -13.39 -2.89 O2 - O[18O](g) -13.20 -16.09 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 27. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 26. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 - Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 - Ca[14C]O3(s) 9.96e-017 9.96e-017 1.99e-013 - Ca[14C]O2[18O](s) 6.13e-019 6.13e-019 1.23e-015 - Ca[14C]O[18O]2(s) 1.26e-021 1.26e-021 2.52e-018 - Ca[14C][18O]3(s) 8.61e-025 8.60e-025 1.72e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9934 permil - R(13C) 1.11245e-002 -4.9838 permil - R(14C) 2.01194e-013 17.11 pmc - R(18O) H2O(l) 1.99518e-003 -4.995 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.995 permil - R(13C) CO2(aq) 1.10449e-002 -12.105 permil - R(14C) CO2(aq) 1.98323e-013 16.866 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.995 permil - R(13C) HCO3- 1.11410e-002 -3.5101 permil - R(14C) HCO3- 2.01788e-013 17.161 pmc - R(18O) CO3-2 1.99518e-003 -4.995 permil - R(13C) CO3-2 1.11250e-002 -4.9402 permil - R(14C) CO3-2 2.01210e-013 17.111 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11630e-002 -1.5364 permil - R(14C) Calcite 2.02589e-013 17.229 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.647e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.497e-005 6.478e-005 - [14C] 1.175e-015 1.172e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.199 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.023e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.106 -124.106 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.972e-040 - H2 2.986e-040 2.991e-040 -39.525 -39.524 0.001 (0) -O(0) 9.303e-014 - O2 4.633e-014 4.641e-014 -13.334 -13.333 0.001 (0) - O[18O] 1.849e-016 1.852e-016 -15.733 -15.732 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.063 -126.063 0.001 (0) -[13C](4) 6.497e-005 - H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.809 -136.808 0.001 (0) -[14C](4) 1.175e-015 - H[14C]O3- 9.491e-016 8.683e-016 -15.023 -15.061 -0.039 (0) - [14C]O2 1.975e-016 1.978e-016 -15.704 -15.704 0.001 (0) - CaH[14C]O3+ 2.004e-017 1.839e-017 -16.698 -16.736 -0.037 (0) - H[14C][18O]O2- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) - H[14C]O[18O]O- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) - H[14C]O2[18O]- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) - Ca[14C]O3 1.099e-018 1.101e-018 -17.959 -17.958 0.001 (0) - [14C]O[18O] 8.212e-019 8.226e-019 -18.086 -18.085 0.001 (0) - [14C]O3-2 5.636e-019 3.949e-019 -18.249 -18.404 -0.155 (0) - CaH[14C]O2[18O]+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) - CaH[14C][18O]O2+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) - CaH[14C]O[18O]O+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) - Ca[14C]O2[18O] 6.577e-021 6.587e-021 -20.182 -20.181 0.001 (0) - H[14C]O[18O]2- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) - H[14C][18O]2O- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) - H[14C][18O]O[18O]- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) - [14C]O2[18O]-2 3.374e-021 2.363e-021 -20.472 -20.626 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.852e-016 - O[18O] 1.849e-016 1.852e-016 -15.733 -15.732 0.001 (0) - [18O]2 1.844e-019 1.847e-019 -18.734 -18.733 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 - [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 - [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -16.44 -18.73 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.76 -12.61 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.91 -7.21 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.25 -124.11 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.44 -13.33 -2.89 O2 - O[18O](g) -13.14 -16.03 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 28. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 27. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.0500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 - Ca[14C]O3(s) 9.17e-017 9.17e-017 1.83e-013 - Ca[14C]O2[18O](s) 5.65e-019 5.65e-019 1.13e-015 - Ca[14C]O[18O]2(s) 1.16e-021 1.16e-021 2.32e-018 - Ca[14C][18O]3(s) 7.93e-025 7.92e-025 1.59e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9933 permil - R(13C) 1.11276e-002 -4.7014 permil - R(14C) 1.85346e-013 15.762 pmc - R(18O) H2O(l) 1.99518e-003 -4.9948 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9948 permil - R(13C) CO2(aq) 1.10480e-002 -11.824 permil - R(14C) CO2(aq) 1.82701e-013 15.537 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9948 permil - R(13C) HCO3- 1.11441e-002 -3.2274 permil - R(14C) HCO3- 1.85894e-013 15.809 pmc - R(18O) CO3-2 1.99518e-003 -4.9948 permil - R(13C) CO3-2 1.11281e-002 -4.6578 permil - R(14C) CO3-2 1.85360e-013 15.763 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11662e-002 -1.2531 permil - R(14C) Calcite 1.86631e-013 15.871 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.714e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.499e-005 6.480e-005 - [14C] 1.082e-015 1.079e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.204 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.027e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.145 -124.144 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.842e-040 - H2 2.921e-040 2.926e-040 -39.534 -39.534 0.001 (0) -O(0) 9.724e-014 - O2 4.843e-014 4.850e-014 -13.315 -13.314 0.001 (0) - O[18O] 1.932e-016 1.936e-016 -15.714 -15.713 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.102 -126.101 0.001 (0) -[13C](4) 6.499e-005 - H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.883 -136.882 0.001 (0) -[14C](4) 1.082e-015 - H[14C]O3- 8.744e-016 7.999e-016 -15.058 -15.097 -0.039 (0) - [14C]O2 1.819e-016 1.822e-016 -15.740 -15.739 0.001 (0) - CaH[14C]O3+ 1.846e-017 1.694e-017 -16.734 -16.771 -0.037 (0) - H[14C][18O]O2- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) - H[14C]O[18O]O- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) - H[14C]O2[18O]- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) - Ca[14C]O3 1.012e-018 1.014e-018 -17.995 -17.994 0.001 (0) - [14C]O[18O] 7.565e-019 7.578e-019 -18.121 -18.120 0.001 (0) - [14C]O3-2 5.192e-019 3.638e-019 -18.285 -18.439 -0.155 (0) - CaH[14C]O2[18O]+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) - CaH[14C][18O]O2+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) - CaH[14C]O[18O]O+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) - Ca[14C]O2[18O] 6.059e-021 6.068e-021 -20.218 -20.217 0.001 (0) - H[14C][18O]2O- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) - H[14C][18O]O[18O]- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) - H[14C]O[18O]2- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) - [14C]O2[18O]-2 3.108e-021 2.177e-021 -20.508 -20.662 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.936e-016 - O[18O] 1.932e-016 1.936e-016 -15.714 -15.713 0.001 (0) - [18O]2 1.928e-019 1.931e-019 -18.715 -18.714 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 - [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 - [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.28 -124.14 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 29. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 28. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.1000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 - Ca[14C]O3(s) 8.45e-017 8.45e-017 1.69e-013 - Ca[14C]O2[18O](s) 5.20e-019 5.20e-019 1.04e-015 - Ca[14C]O[18O]2(s) 1.07e-021 1.07e-021 2.14e-018 - Ca[14C][18O]3(s) 7.31e-025 7.30e-025 1.46e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9932 permil - R(13C) 1.11305e-002 -4.4413 permil - R(14C) 1.70747e-013 14.521 pmc - R(18O) H2O(l) 1.99518e-003 -4.9947 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9947 permil - R(13C) CO2(aq) 1.10509e-002 -11.566 permil - R(14C) CO2(aq) 1.68310e-013 14.313 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9947 permil - R(13C) HCO3- 1.11470e-002 -2.9668 permil - R(14C) HCO3- 1.71251e-013 14.564 pmc - R(18O) CO3-2 1.99518e-003 -4.9947 permil - R(13C) CO3-2 1.11310e-002 -4.3976 permil - R(14C) CO3-2 1.70760e-013 14.522 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11691e-002 -0.99203 permil - R(14C) Calcite 1.71930e-013 14.621 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2452e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5965e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.500e-005 6.481e-005 - [14C] 9.972e-016 9.942e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.211 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.027e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.203 -124.202 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.649e-040 - H2 2.825e-040 2.829e-040 -39.549 -39.548 0.001 (0) -O(0) 1.040e-013 - O2 5.178e-014 5.186e-014 -13.286 -13.285 0.001 (0) - O[18O] 2.066e-016 2.070e-016 -15.685 -15.684 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.160 -126.159 0.001 (0) -[13C](4) 6.500e-005 - H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.576e-008 4.584e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.977 -136.976 0.001 (0) -[14C](4) 9.972e-016 - H[14C]O3- 8.055e-016 7.369e-016 -15.094 -15.133 -0.039 (0) - [14C]O2 1.676e-016 1.679e-016 -15.776 -15.775 0.001 (0) - CaH[14C]O3+ 1.701e-017 1.560e-017 -16.769 -16.807 -0.037 (0) - H[14C][18O]O2- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) - H[14C]O[18O]O- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) - H[14C]O2[18O]- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) - Ca[14C]O3 9.325e-019 9.340e-019 -18.030 -18.030 0.001 (0) - [14C]O[18O] 6.970e-019 6.981e-019 -18.157 -18.156 0.001 (0) - [14C]O3-2 4.783e-019 3.351e-019 -18.320 -18.475 -0.155 (0) - CaH[14C]O2[18O]+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) - CaH[14C][18O]O2+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) - CaH[14C]O[18O]O+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) - Ca[14C]O2[18O] 5.581e-021 5.590e-021 -20.253 -20.253 0.001 (0) - H[14C][18O]O[18O]- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) - H[14C]O[18O]2- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) - H[14C][18O]2O- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) - [14C]O2[18O]-2 2.863e-021 2.006e-021 -20.543 -20.698 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.070e-016 - O[18O] 2.066e-016 2.070e-016 -15.685 -15.684 0.001 (0) - [18O]2 2.061e-019 2.065e-019 -18.686 -18.685 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 - [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 - [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -16.39 -18.69 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.34 -124.20 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.39 -13.29 -2.89 O2 - O[18O](g) -13.09 -15.99 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 30. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 29. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.1500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 7.78e-017 7.78e-017 1.56e-013 - Ca[14C]O2[18O](s) 4.79e-019 4.79e-019 9.59e-016 - Ca[14C]O[18O]2(s) 9.84e-022 9.84e-022 1.97e-018 - Ca[14C][18O]3(s) 6.73e-025 6.72e-025 1.35e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.993 permil - R(13C) 1.11332e-002 -4.2015 permil - R(14C) 1.57297e-013 13.377 pmc - R(18O) H2O(l) 1.99518e-003 -4.9945 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9945 permil - R(13C) CO2(aq) 1.10536e-002 -11.328 permil - R(14C) CO2(aq) 1.55052e-013 13.186 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9945 permil - R(13C) HCO3- 1.11497e-002 -2.7267 permil - R(14C) HCO3- 1.57761e-013 13.416 pmc - R(18O) CO3-2 1.99518e-003 -4.9945 permil - R(13C) CO3-2 1.11337e-002 -4.1579 permil - R(14C) CO3-2 1.57309e-013 13.378 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11718e-002 -0.75146 permil - R(14C) Calcite 1.58387e-013 13.47 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2784e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7863e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.502e-005 6.483e-005 - [14C] 9.186e-016 9.159e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.207 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.040e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.169 -124.168 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.761e-040 - H2 2.880e-040 2.885e-040 -39.541 -39.540 0.001 (0) -O(0) 9.999e-014 - O2 4.979e-014 4.988e-014 -13.303 -13.302 0.001 (0) - O[18O] 1.987e-016 1.990e-016 -15.702 -15.701 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.126 -126.125 0.001 (0) -[13C](4) 6.502e-005 - H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.979 -136.978 0.001 (0) -[14C](4) 9.186e-016 - H[14C]O3- 7.420e-016 6.789e-016 -15.130 -15.168 -0.039 (0) - [14C]O2 1.544e-016 1.547e-016 -15.811 -15.811 0.001 (0) - CaH[14C]O3+ 1.567e-017 1.437e-017 -16.805 -16.842 -0.037 (0) - H[14C][18O]O2- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) - H[14C]O[18O]O- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) - H[14C]O2[18O]- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) - Ca[14C]O3 8.590e-019 8.604e-019 -18.066 -18.065 0.001 (0) - [14C]O[18O] 6.421e-019 6.431e-019 -18.192 -18.192 0.001 (0) - [14C]O3-2 4.407e-019 3.087e-019 -18.356 -18.510 -0.155 (0) - CaH[14C]O2[18O]+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) - CaH[14C][18O]O2+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) - CaH[14C]O[18O]O+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) - Ca[14C]O2[18O] 5.142e-021 5.150e-021 -20.289 -20.288 0.001 (0) - H[14C]O[18O]2- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) - H[14C][18O]2O- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) - H[14C][18O]O[18O]- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) - [14C]O2[18O]-2 2.638e-021 1.848e-021 -20.579 -20.733 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.991e-016 - O[18O] 1.987e-016 1.990e-016 -15.702 -15.701 0.001 (0) - [18O]2 1.982e-019 1.985e-019 -18.703 -18.702 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.26 -126.12 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 - [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 - [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 31. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 30. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.2000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 7.17e-017 7.17e-017 1.43e-013 - Ca[14C]O2[18O](s) 4.42e-019 4.42e-019 8.83e-016 - Ca[14C]O[18O]2(s) 9.06e-022 9.06e-022 1.81e-018 - Ca[14C][18O]3(s) 6.20e-025 6.19e-025 1.24e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9929 permil - R(13C) 1.11357e-002 -3.9806 permil - R(14C) 1.44907e-013 12.323 pmc - R(18O) H2O(l) 1.99519e-003 -4.9944 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99519e-003 -4.9944 permil - R(13C) CO2(aq) 1.10560e-002 -11.109 permil - R(14C) CO2(aq) 1.42838e-013 12.147 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99519e-003 -4.9944 permil - R(13C) HCO3- 1.11522e-002 -2.5055 permil - R(14C) HCO3- 1.45335e-013 12.36 pmc - R(18O) CO3-2 1.99519e-003 -4.9944 permil - R(13C) CO3-2 1.11362e-002 -3.937 permil - R(14C) CO3-2 1.44918e-013 12.324 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11743e-002 -0.52978 permil - R(14C) Calcite 1.45911e-013 12.409 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5696e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.462e-016 8.438e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.218 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.041e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.254 -124.253 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.487e-040 - H2 2.743e-040 2.748e-040 -39.562 -39.561 0.001 (0) -O(0) 1.102e-013 - O2 5.489e-014 5.498e-014 -13.261 -13.260 0.001 (0) - O[18O] 2.190e-016 2.194e-016 -15.659 -15.659 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.210 -126.209 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.099 -137.098 0.001 (0) -[14C](4) 8.462e-016 - H[14C]O3- 6.836e-016 6.254e-016 -15.165 -15.204 -0.039 (0) - [14C]O2 1.422e-016 1.425e-016 -15.847 -15.846 0.001 (0) - CaH[14C]O3+ 1.444e-017 1.324e-017 -16.841 -16.878 -0.037 (0) - H[14C][18O]O2- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) - H[14C]O[18O]O- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) - H[14C]O2[18O]- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) - Ca[14C]O3 7.913e-019 7.926e-019 -18.102 -18.101 0.001 (0) - [14C]O[18O] 5.915e-019 5.925e-019 -18.228 -18.227 0.001 (0) - [14C]O3-2 4.059e-019 2.844e-019 -18.392 -18.546 -0.155 (0) - CaH[14C]O2[18O]+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) - CaH[14C][18O]O2+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) - CaH[14C]O[18O]O+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) - Ca[14C]O2[18O] 4.737e-021 4.744e-021 -20.325 -20.324 0.001 (0) - H[14C][18O]2O- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) - H[14C][18O]O[18O]- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) - H[14C]O[18O]2- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) - [14C]O2[18O]-2 2.430e-021 1.702e-021 -20.614 -20.769 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.195e-016 - O[18O] 2.190e-016 2.194e-016 -15.659 -15.659 0.001 (0) - [18O]2 2.185e-019 2.189e-019 -18.661 -18.660 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -134.24 -137.10 -2.86 [14C]H4 - [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 - [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.91 -12.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.39 -124.25 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.26 -2.89 O2 - O[18O](g) -13.07 -15.96 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 32. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 31. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.2500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 6.61e-017 6.61e-017 1.32e-013 - Ca[14C]O2[18O](s) 4.07e-019 4.07e-019 8.14e-016 - Ca[14C]O[18O]2(s) 8.35e-022 8.35e-022 1.67e-018 - Ca[14C][18O]3(s) 5.71e-025 5.70e-025 1.14e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9927 permil - R(13C) 1.11380e-002 -3.777 permil - R(14C) 1.33492e-013 11.352 pmc - R(18O) H2O(l) 1.99519e-003 -4.9943 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9943 permil - R(13C) CO2(aq) 1.10583e-002 -10.907 permil - R(14C) CO2(aq) 1.31587e-013 11.19 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9943 permil - R(13C) HCO3- 1.11545e-002 -2.3016 permil - R(14C) HCO3- 1.33887e-013 11.386 pmc - R(18O) CO3-2 1.99519e-003 -4.9943 permil - R(13C) CO3-2 1.11385e-002 -3.7334 permil - R(14C) CO3-2 1.33503e-013 11.353 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11766e-002 -0.3255 permil - R(14C) Calcite 1.34417e-013 11.431 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2401e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4952e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.796e-016 7.773e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.208 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.047e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.173 -124.172 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.748e-040 - H2 2.874e-040 2.879e-040 -39.542 -39.541 0.001 (0) -O(0) 1.004e-013 - O2 5.002e-014 5.010e-014 -13.301 -13.300 0.001 (0) - O[18O] 1.996e-016 1.999e-016 -15.700 -15.699 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.129 -126.129 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.054 -137.053 0.001 (0) -[14C](4) 7.796e-016 - H[14C]O3- 6.297e-016 5.761e-016 -15.201 -15.239 -0.039 (0) - [14C]O2 1.310e-016 1.313e-016 -15.883 -15.882 0.001 (0) - CaH[14C]O3+ 1.330e-017 1.220e-017 -16.876 -16.914 -0.037 (0) - H[14C][18O]O2- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) - H[14C]O2[18O]- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) - Ca[14C]O3 7.290e-019 7.302e-019 -18.137 -18.137 0.001 (0) - [14C]O[18O] 5.449e-019 5.458e-019 -18.264 -18.263 0.001 (0) - [14C]O3-2 3.740e-019 2.620e-019 -18.427 -18.582 -0.155 (0) - CaH[14C]O2[18O]+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) - CaH[14C][18O]O2+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) - CaH[14C]O[18O]O+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) - Ca[14C]O2[18O] 4.364e-021 4.371e-021 -20.360 -20.359 0.001 (0) - H[14C][18O]O[18O]- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) - H[14C]O[18O]2- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) - H[14C][18O]2O- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) - [14C]O2[18O]-2 2.238e-021 1.568e-021 -20.650 -20.805 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.000e-016 - O[18O] 1.996e-016 1.999e-016 -15.700 -15.699 0.001 (0) - [18O]2 1.991e-019 1.994e-019 -18.701 -18.700 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 - [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 - [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 33. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 32. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.3000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 6.09e-017 6.09e-017 1.22e-013 - Ca[14C]O2[18O](s) 3.75e-019 3.75e-019 7.49e-016 - Ca[14C]O[18O]2(s) 7.69e-022 7.69e-022 1.54e-018 - Ca[14C][18O]3(s) 5.26e-025 5.25e-025 1.05e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9926 permil - R(13C) 1.11401e-002 -3.5895 permil - R(14C) 1.22977e-013 10.458 pmc - R(18O) H2O(l) 1.99519e-003 -4.9941 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9941 permil - R(13C) CO2(aq) 1.10603e-002 -10.72 permil - R(14C) CO2(aq) 1.21222e-013 10.309 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9941 permil - R(13C) HCO3- 1.11566e-002 -2.1137 permil - R(14C) HCO3- 1.23340e-013 10.489 pmc - R(18O) CO3-2 1.99519e-003 -4.9941 permil - R(13C) CO3-2 1.11406e-002 -3.5458 permil - R(14C) CO3-2 1.22986e-013 10.459 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11787e-002 -0.13726 permil - R(14C) Calcite 1.23829e-013 10.531 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2378e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 7.182e-016 7.161e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.208 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.051e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.176 -124.175 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.740e-040 - H2 2.870e-040 2.874e-040 -39.542 -39.541 0.001 (0) -O(0) 1.007e-013 - O2 5.017e-014 5.025e-014 -13.300 -13.299 0.001 (0) - O[18O] 2.002e-016 2.005e-016 -15.699 -15.698 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.132 -126.131 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.092 -137.091 0.001 (0) -[14C](4) 7.182e-016 - H[14C]O3- 5.801e-016 5.307e-016 -15.236 -15.275 -0.039 (0) - [14C]O2 1.207e-016 1.209e-016 -15.918 -15.918 0.001 (0) - CaH[14C]O3+ 1.225e-017 1.124e-017 -16.912 -16.949 -0.037 (0) - H[14C][18O]O2- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) - H[14C]O[18O]O- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) - H[14C]O2[18O]- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) - Ca[14C]O3 6.716e-019 6.727e-019 -18.173 -18.172 0.001 (0) - [14C]O[18O] 5.020e-019 5.028e-019 -18.299 -18.299 0.001 (0) - [14C]O3-2 3.445e-019 2.413e-019 -18.463 -18.617 -0.155 (0) - CaH[14C]O2[18O]+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) - CaH[14C][18O]O2+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) - CaH[14C]O[18O]O+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) - Ca[14C]O2[18O] 4.020e-021 4.026e-021 -20.396 -20.395 0.001 (0) - H[14C]O[18O]2- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) - H[14C][18O]2O- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) - H[14C][18O]O[18O]- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) - [14C]O2[18O]-2 2.062e-021 1.445e-021 -20.686 -20.840 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.006e-016 - O[18O] 2.002e-016 2.005e-016 -15.699 -15.698 0.001 (0) - [18O]2 1.997e-019 2.000e-019 -18.700 -18.699 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 - [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 - [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -16.41 -18.70 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.13 -7.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.31 -124.17 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.41 -13.30 -2.89 O2 - O[18O](g) -13.11 -16.00 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 34. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 33. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.3500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 - Ca[14C]O3(s) 5.61e-017 5.61e-017 1.12e-013 - Ca[14C]O2[18O](s) 3.45e-019 3.45e-019 6.90e-016 - Ca[14C]O[18O]2(s) 7.09e-022 7.09e-022 1.42e-018 - Ca[14C][18O]3(s) 4.85e-025 4.84e-025 9.70e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9925 permil - R(13C) 1.11420e-002 -3.4166 permil - R(14C) 1.13290e-013 9.6344 pmc - R(18O) H2O(l) 1.99519e-003 -4.994 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.994 permil - R(13C) CO2(aq) 1.10623e-002 -10.549 permil - R(14C) CO2(aq) 1.11673e-013 9.4969 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.994 permil - R(13C) HCO3- 1.11585e-002 -1.9406 permil - R(14C) HCO3- 1.13625e-013 9.6629 pmc - R(18O) CO3-2 1.99519e-003 -4.994 permil - R(13C) CO3-2 1.11425e-002 -3.3729 permil - R(14C) CO3-2 1.13299e-013 9.6352 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11806e-002 0.036198 permil - R(14C) Calcite 1.14075e-013 9.7012 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2343e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.67e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.616e-016 6.597e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.180 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.057e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.950 -123.949 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.537e-040 - H2 3.268e-040 3.274e-040 -39.486 -39.485 0.001 (0) -O(0) 7.765e-014 - O2 3.867e-014 3.874e-014 -13.413 -13.412 0.001 (0) - O[18O] 1.543e-016 1.546e-016 -15.812 -15.811 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.906 -125.905 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.902 -136.901 0.001 (0) -[14C](4) 6.616e-016 - H[14C]O3- 5.344e-016 4.889e-016 -15.272 -15.311 -0.039 (0) - [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 (0) - CaH[14C]O3+ 1.129e-017 1.035e-017 -16.947 -16.985 -0.037 (0) - H[14C][18O]O2- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) - H[14C]O2[18O]- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) - Ca[14C]O3 6.187e-019 6.197e-019 -18.209 -18.208 0.001 (0) - [14C]O[18O] 4.624e-019 4.632e-019 -18.335 -18.334 0.001 (0) - [14C]O3-2 3.174e-019 2.223e-019 -18.498 -18.653 -0.155 (0) - CaH[14C]O2[18O]+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) - CaH[14C][18O]O2+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) - Ca[14C]O2[18O] 3.703e-021 3.709e-021 -20.431 -20.431 0.001 (0) - H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - [14C]O2[18O]-2 1.900e-021 1.331e-021 -20.721 -20.876 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.546e-016 - O[18O] 1.543e-016 1.546e-016 -15.812 -15.811 0.001 (0) - [18O]2 1.539e-019 1.542e-019 -18.813 -18.812 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.04 -125.90 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -134.04 -136.90 -2.86 [14C]H4 - [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 - [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -16.52 -18.81 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.09 -123.95 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.52 -13.41 -2.89 O2 - O[18O](g) -13.22 -16.11 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 35. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 34. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.4000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 - Ca[14C]O3(s) 5.16e-017 5.16e-017 1.03e-013 - Ca[14C]O2[18O](s) 3.18e-019 3.18e-019 6.36e-016 - Ca[14C]O[18O]2(s) 6.53e-022 6.53e-022 1.31e-018 - Ca[14C][18O]3(s) 4.47e-025 4.46e-025 8.93e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9923 permil - R(13C) 1.11438e-002 -3.2573 permil - R(14C) 1.04366e-013 8.8755 pmc - R(18O) H2O(l) 1.99519e-003 -4.9939 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9939 permil - R(13C) CO2(aq) 1.10640e-002 -10.391 permil - R(14C) CO2(aq) 1.02877e-013 8.7488 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9939 permil - R(13C) HCO3- 1.11603e-002 -1.7811 permil - R(14C) HCO3- 1.04674e-013 8.9017 pmc - R(18O) CO3-2 1.99519e-003 -4.9939 permil - R(13C) CO3-2 1.11443e-002 -3.2136 permil - R(14C) CO3-2 1.04374e-013 8.8762 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11824e-002 0.19604 permil - R(14C) Calcite 1.05089e-013 8.937 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6133e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.095e-016 6.077e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.077e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.976 -123.975 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.439e-040 - H2 3.220e-040 3.225e-040 -39.492 -39.491 0.001 (0) -O(0) 8.003e-014 - O2 3.986e-014 3.992e-014 -13.399 -13.399 0.001 (0) - O[18O] 1.590e-016 1.593e-016 -15.798 -15.798 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.932 -125.931 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.963 -136.963 0.001 (0) -[14C](4) 6.095e-016 - H[14C]O3- 4.923e-016 4.504e-016 -15.308 -15.346 -0.039 (0) - [14C]O2 1.024e-016 1.026e-016 -15.990 -15.989 0.001 (0) - CaH[14C]O3+ 1.040e-017 9.537e-018 -16.983 -17.021 -0.037 (0) - H[14C][18O]O2- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) - H[14C]O2[18O]- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) - Ca[14C]O3 5.699e-019 5.709e-019 -18.244 -18.243 0.001 (0) - [14C]O[18O] 4.260e-019 4.267e-019 -18.371 -18.370 0.001 (0) - [14C]O3-2 2.924e-019 2.048e-019 -18.534 -18.689 -0.155 (0) - CaH[14C]O2[18O]+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) - CaH[14C][18O]O2+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) - CaH[14C]O[18O]O+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) - Ca[14C]O2[18O] 3.411e-021 3.417e-021 -20.467 -20.466 0.001 (0) - H[14C][18O]O[18O]- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) - H[14C]O[18O]2- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) - H[14C][18O]2O- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) - [14C]O2[18O]-2 1.750e-021 1.226e-021 -20.757 -20.912 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.594e-016 - O[18O] 1.590e-016 1.593e-016 -15.798 -15.798 0.001 (0) - [18O]2 1.587e-019 1.589e-019 -18.800 -18.799 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 - [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 - [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.12 -123.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 36. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 35. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.4500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 - Ca[14C]O3(s) 4.76e-017 4.76e-017 9.52e-014 - Ca[14C]O2[18O](s) 2.93e-019 2.93e-019 5.86e-016 - Ca[14C]O[18O]2(s) 6.01e-022 6.01e-022 1.20e-018 - Ca[14C][18O]3(s) 4.11e-025 4.10e-025 8.23e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9922 permil - R(13C) 1.11454e-002 -3.1105 permil - R(14C) 9.61451e-014 8.1764 pmc - R(18O) H2O(l) 1.99519e-003 -4.9937 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9937 permil - R(13C) CO2(aq) 1.10657e-002 -10.245 permil - R(14C) CO2(aq) 9.47729e-014 8.0597 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9937 permil - R(13C) HCO3- 1.11619e-002 -1.6341 permil - R(14C) HCO3- 9.64291e-014 8.2005 pmc - R(18O) CO3-2 1.99519e-003 -4.9937 permil - R(13C) CO3-2 1.11459e-002 -3.0668 permil - R(14C) CO3-2 9.61525e-014 8.177 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11840e-002 0.34333 permil - R(14C) Calcite 9.68115e-014 8.2331 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6827e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.615e-016 5.598e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.194 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.088e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.067 -124.066 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.110e-040 - H2 3.055e-040 3.060e-040 -39.515 -39.514 0.001 (0) -O(0) 8.888e-014 - O2 4.426e-014 4.433e-014 -13.354 -13.353 0.001 (0) - O[18O] 1.766e-016 1.769e-016 -15.753 -15.752 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.023 -126.022 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.090 -137.089 0.001 (0) -[14C](4) 5.615e-016 - H[14C]O3- 4.536e-016 4.149e-016 -15.343 -15.382 -0.039 (0) - [14C]O2 9.438e-017 9.453e-017 -16.025 -16.024 0.001 (0) - CaH[14C]O3+ 9.578e-018 8.786e-018 -17.019 -17.056 -0.037 (0) - H[14C][18O]O2- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) - H[14C]O[18O]O- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) - H[14C]O2[18O]- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) - Ca[14C]O3 5.250e-019 5.259e-019 -18.280 -18.279 0.001 (0) - [14C]O[18O] 3.924e-019 3.931e-019 -18.406 -18.406 0.001 (0) - [14C]O3-2 2.693e-019 1.887e-019 -18.570 -18.724 -0.155 (0) - CaH[14C]O2[18O]+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) - CaH[14C][18O]O2+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) - CaH[14C]O[18O]O+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) - Ca[14C]O2[18O] 3.143e-021 3.148e-021 -20.503 -20.502 0.001 (0) - H[14C]O[18O]2- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) - H[14C][18O]2O- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) - H[14C][18O]O[18O]- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) - [14C]O2[18O]-2 1.612e-021 1.129e-021 -20.793 -20.947 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.770e-016 - O[18O] 1.766e-016 1.769e-016 -15.753 -15.752 0.001 (0) - [18O]2 1.762e-019 1.765e-019 -18.754 -18.753 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.16 -126.02 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 - [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 - [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.21 -124.07 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 37. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 36. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.5000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 - Ca[14C]O3(s) 4.38e-017 4.38e-017 8.77e-014 - Ca[14C]O2[18O](s) 2.70e-019 2.70e-019 5.40e-016 - Ca[14C]O[18O]2(s) 5.54e-022 5.54e-022 1.11e-018 - Ca[14C][18O]3(s) 3.79e-025 3.78e-025 7.58e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9921 permil - R(13C) 1.11469e-002 -2.9753 permil - R(14C) 8.85717e-014 7.5323 pmc - R(18O) H2O(l) 1.99519e-003 -4.9936 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9936 permil - R(13C) CO2(aq) 1.10672e-002 -10.111 permil - R(14C) CO2(aq) 8.73076e-014 7.4248 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9936 permil - R(13C) HCO3- 1.11634e-002 -1.4986 permil - R(14C) HCO3- 8.88333e-014 7.5546 pmc - R(18O) CO3-2 1.99519e-003 -4.9936 permil - R(13C) CO3-2 1.11474e-002 -2.9316 permil - R(14C) CO3-2 8.85785e-014 7.5329 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11856e-002 0.47905 permil - R(14C) Calcite 8.91855e-014 7.5845 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6528e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.172e-016 5.157e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.090e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.975 -123.974 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.441e-040 - H2 3.221e-040 3.226e-040 -39.492 -39.491 0.001 (0) -O(0) 7.998e-014 - O2 3.983e-014 3.989e-014 -13.400 -13.399 0.001 (0) - O[18O] 1.589e-016 1.592e-016 -15.799 -15.798 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.931 -125.930 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.034 -137.033 0.001 (0) -[14C](4) 5.172e-016 - H[14C]O3- 4.178e-016 3.823e-016 -15.379 -15.418 -0.039 (0) - [14C]O2 8.694e-017 8.708e-017 -16.061 -16.060 0.001 (0) - CaH[14C]O3+ 8.823e-018 8.094e-018 -17.054 -17.092 -0.037 (0) - H[14C][18O]O2- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) - H[14C]O2[18O]- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) - Ca[14C]O3 4.837e-019 4.845e-019 -18.315 -18.315 0.001 (0) - [14C]O[18O] 3.615e-019 3.621e-019 -18.442 -18.441 0.001 (0) - [14C]O3-2 2.481e-019 1.738e-019 -18.605 -18.760 -0.155 (0) - CaH[14C]O2[18O]+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - CaH[14C][18O]O2+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - Ca[14C]O2[18O] 2.895e-021 2.900e-021 -20.538 -20.538 0.001 (0) - H[14C][18O]2O- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - H[14C][18O]O[18O]- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - H[14C]O[18O]2- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - [14C]O2[18O]-2 1.485e-021 1.040e-021 -20.828 -20.983 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.592e-016 - O[18O] 1.589e-016 1.592e-016 -15.799 -15.798 0.001 (0) - [18O]2 1.585e-019 1.588e-019 -18.800 -18.799 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 - [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 - [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.11 -123.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 38. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 37. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.5500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 - Ca[14C]O3(s) 4.04e-017 4.04e-017 8.08e-014 - Ca[14C]O2[18O](s) 2.49e-019 2.49e-019 4.97e-016 - Ca[14C]O[18O]2(s) 5.10e-022 5.10e-022 1.02e-018 - Ca[14C][18O]3(s) 3.49e-025 3.48e-025 6.98e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9919 permil - R(13C) 1.11483e-002 -2.8506 permil - R(14C) 8.15948e-014 6.939 pmc - R(18O) H2O(l) 1.99519e-003 -4.9934 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9934 permil - R(13C) CO2(aq) 1.10685e-002 -9.9868 permil - R(14C) CO2(aq) 8.04302e-014 6.84 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9934 permil - R(13C) HCO3- 1.11648e-002 -1.3738 permil - R(14C) HCO3- 8.18358e-014 6.9595 pmc - R(18O) CO3-2 1.99519e-003 -4.9934 permil - R(13C) CO3-2 1.11488e-002 -2.8069 permil - R(14C) CO3-2 8.16011e-014 6.9395 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11870e-002 0.60412 permil - R(14C) Calcite 8.21603e-014 6.9871 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8996e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.765e-016 4.751e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.193 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.094e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.053 -124.052 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.160e-040 - H2 3.080e-040 3.085e-040 -39.511 -39.511 0.001 (0) -O(0) 8.746e-014 - O2 4.356e-014 4.363e-014 -13.361 -13.360 0.001 (0) - O[18O] 1.738e-016 1.741e-016 -15.760 -15.759 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.009 -126.008 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.147 -137.147 0.001 (0) -[14C](4) 4.765e-016 - H[14C]O3- 3.849e-016 3.521e-016 -15.415 -15.453 -0.039 (0) - [14C]O2 8.009e-017 8.022e-017 -16.096 -16.096 0.001 (0) - CaH[14C]O3+ 8.128e-018 7.456e-018 -17.090 -17.127 -0.037 (0) - H[14C][18O]O2- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) - H[14C]O[18O]O- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) - H[14C]O2[18O]- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) - Ca[14C]O3 4.456e-019 4.463e-019 -18.351 -18.350 0.001 (0) - [14C]O[18O] 3.330e-019 3.336e-019 -18.477 -18.477 0.001 (0) - [14C]O3-2 2.286e-019 1.601e-019 -18.641 -18.796 -0.155 (0) - CaH[14C]O2[18O]+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) - CaH[14C][18O]O2+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) - CaH[14C]O[18O]O+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) - Ca[14C]O2[18O] 2.667e-021 2.671e-021 -20.574 -20.573 0.001 (0) - H[14C][18O]O[18O]- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) - H[14C]O[18O]2- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) - H[14C][18O]2O- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) - [14C]O2[18O]-2 1.368e-021 9.585e-022 -20.864 -21.018 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.742e-016 - O[18O] 1.738e-016 1.741e-016 -15.760 -15.759 0.001 (0) - [18O]2 1.734e-019 1.737e-019 -18.761 -18.760 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -134.29 -137.15 -2.86 [14C]H4 - [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 - [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.47 -18.76 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.19 -124.05 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.47 -13.36 -2.89 O2 - O[18O](g) -13.17 -16.06 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 39. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 38. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.6000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.72e-017 3.72e-017 7.44e-014 - Ca[14C]O2[18O](s) 2.29e-019 2.29e-019 4.58e-016 - Ca[14C]O[18O]2(s) 4.70e-022 4.70e-022 9.40e-019 - Ca[14C][18O]3(s) 3.22e-025 3.21e-025 6.43e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9918 permil - R(13C) 1.11496e-002 -2.7358 permil - R(14C) 7.51675e-014 6.3924 pmc - R(18O) H2O(l) 1.99519e-003 -4.9933 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9933 permil - R(13C) CO2(aq) 1.10698e-002 -9.8728 permil - R(14C) CO2(aq) 7.40947e-014 6.3012 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9933 permil - R(13C) HCO3- 1.11661e-002 -1.2588 permil - R(14C) HCO3- 7.53895e-014 6.4113 pmc - R(18O) CO3-2 1.99519e-003 -4.9933 permil - R(13C) CO3-2 1.11501e-002 -2.6921 permil - R(14C) CO3-2 7.51733e-014 6.3929 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11882e-002 0.71937 permil - R(14C) Calcite 7.56884e-014 6.4367 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7474e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.390e-016 4.377e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.232 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.096e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.366 -124.365 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.145e-040 - H2 2.572e-040 2.577e-040 -39.590 -39.589 0.001 (0) -O(0) 1.254e-013 - O2 6.243e-014 6.253e-014 -13.205 -13.204 0.001 (0) - O[18O] 2.491e-016 2.495e-016 -15.604 -15.603 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.321 -126.321 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.496 -137.495 0.001 (0) -[14C](4) 4.390e-016 - H[14C]O3- 3.546e-016 3.244e-016 -15.450 -15.489 -0.039 (0) - [14C]O2 7.378e-017 7.390e-017 -16.132 -16.131 0.001 (0) - CaH[14C]O3+ 7.488e-018 6.869e-018 -17.126 -17.163 -0.037 (0) - H[14C][18O]O2- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) - H[14C]O[18O]O- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) - H[14C]O2[18O]- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) - Ca[14C]O3 4.105e-019 4.112e-019 -18.387 -18.386 0.001 (0) - [14C]O[18O] 3.068e-019 3.073e-019 -18.513 -18.512 0.001 (0) - [14C]O3-2 2.106e-019 1.475e-019 -18.677 -18.831 -0.155 (0) - CaH[14C]O2[18O]+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) - CaH[14C][18O]O2+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) - CaH[14C]O[18O]O+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) - Ca[14C]O2[18O] 2.457e-021 2.461e-021 -20.610 -20.609 0.001 (0) - H[14C]O[18O]2- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) - H[14C][18O]2O- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) - H[14C][18O]O[18O]- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) - [14C]O2[18O]-2 1.260e-021 8.830e-022 -20.899 -21.054 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.496e-016 - O[18O] 2.491e-016 2.495e-016 -15.604 -15.603 0.001 (0) - [18O]2 2.485e-019 2.489e-019 -18.605 -18.604 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 - [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 - [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.19 -13.04 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.34 -7.64 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.13 -4.94 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.03 -10.34 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 40. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 39. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.6500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.43e-017 3.43e-017 6.85e-014 - Ca[14C]O2[18O](s) 2.11e-019 2.11e-019 4.22e-016 - Ca[14C]O[18O]2(s) 4.33e-022 4.33e-022 8.66e-019 - Ca[14C][18O]3(s) 2.96e-025 2.95e-025 5.93e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9916 permil - R(13C) 1.11508e-002 -2.6299 permil - R(14C) 6.92465e-014 5.8889 pmc - R(18O) H2O(l) 1.99519e-003 -4.9932 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9932 permil - R(13C) CO2(aq) 1.10710e-002 -9.7677 permil - R(14C) CO2(aq) 6.82581e-014 5.8048 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9932 permil - R(13C) HCO3- 1.11673e-002 -1.1528 permil - R(14C) HCO3- 6.94510e-014 5.9063 pmc - R(18O) CO3-2 1.99519e-003 -4.9932 permil - R(13C) CO3-2 1.11513e-002 -2.5862 permil - R(14C) CO3-2 6.92518e-014 5.8893 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11894e-002 0.82557 permil - R(14C) Calcite 6.97264e-014 5.9297 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6598e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.512e-005 6.493e-005 - [14C] 4.044e-016 4.032e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.249 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.093e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.502 -124.501 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.756e-040 - H2 2.378e-040 2.382e-040 -39.624 -39.623 0.001 (0) -O(0) 1.467e-013 - O2 7.306e-014 7.318e-014 -13.136 -13.136 0.001 (0) - O[18O] 2.916e-016 2.920e-016 -15.535 -15.535 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.458 -126.457 0.001 (0) -[13C](4) 6.512e-005 - H[13C]O3- 5.253e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.668 -137.667 0.001 (0) -[14C](4) 4.044e-016 - H[14C]O3- 3.267e-016 2.989e-016 -15.486 -15.525 -0.039 (0) - [14C]O2 6.797e-017 6.808e-017 -16.168 -16.167 0.001 (0) - CaH[14C]O3+ 6.898e-018 6.328e-018 -17.161 -17.199 -0.037 (0) - H[14C][18O]O2- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) - H[14C]O[18O]O- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) - H[14C]O2[18O]- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) - Ca[14C]O3 3.782e-019 3.788e-019 -18.422 -18.422 0.001 (0) - [14C]O[18O] 2.826e-019 2.831e-019 -18.549 -18.548 0.001 (0) - [14C]O3-2 1.940e-019 1.359e-019 -18.712 -18.867 -0.155 (0) - CaH[14C]O2[18O]+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) - CaH[14C][18O]O2+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) - CaH[14C]O[18O]O+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) - Ca[14C]O2[18O] 2.263e-021 2.267e-021 -20.645 -20.645 0.001 (0) - H[14C][18O]2O- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) - H[14C][18O]O[18O]- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) - H[14C]O[18O]2- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) - [14C]O2[18O]-2 1.161e-021 8.134e-022 -20.935 -21.090 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.921e-016 - O[18O] 2.916e-016 2.920e-016 -15.535 -15.535 0.001 (0) - [18O]2 2.908e-019 2.913e-019 -18.536 -18.536 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.60 -126.46 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 - [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 - [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] - [18O]2(g) -16.25 -18.54 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.23 -13.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.37 -7.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.16 -4.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.06 -10.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.64 -124.50 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.24 -13.14 -2.89 O2 - O[18O](g) -12.94 -15.84 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 41. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 40. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.7000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.16e-017 3.16e-017 6.31e-014 - Ca[14C]O2[18O](s) 1.94e-019 1.94e-019 3.89e-016 - Ca[14C]O[18O]2(s) 3.99e-022 3.99e-022 7.98e-019 - Ca[14C][18O]3(s) 2.73e-025 2.72e-025 5.46e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9915 permil - R(13C) 1.11519e-002 -2.5324 permil - R(14C) 6.37918e-014 5.425 pmc - R(18O) H2O(l) 1.99519e-003 -4.993 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.993 permil - R(13C) CO2(aq) 1.10721e-002 -9.6709 permil - R(14C) CO2(aq) 6.28814e-014 5.3476 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.993 permil - R(13C) HCO3- 1.11684e-002 -1.0551 permil - R(14C) HCO3- 6.39802e-014 5.441 pmc - R(18O) CO3-2 1.99519e-003 -4.993 permil - R(13C) CO3-2 1.11524e-002 -2.4887 permil - R(14C) CO3-2 6.37967e-014 5.4254 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11905e-002 0.92343 permil - R(14C) Calcite 6.42339e-014 5.4626 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6843e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.513e-005 6.494e-005 - [14C] 3.725e-016 3.714e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.237 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.103e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.406 -124.406 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.026e-040 - H2 2.513e-040 2.517e-040 -39.600 -39.599 0.001 (0) -O(0) 1.314e-013 - O2 6.543e-014 6.554e-014 -13.184 -13.184 0.001 (0) - O[18O] 2.611e-016 2.615e-016 -15.583 -15.583 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.362 -126.361 0.001 (0) -[13C](4) 6.513e-005 - H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.608 -137.607 0.001 (0) -[14C](4) 3.725e-016 - H[14C]O3- 3.009e-016 2.753e-016 -15.522 -15.560 -0.039 (0) - [14C]O2 6.262e-017 6.272e-017 -16.203 -16.203 0.001 (0) - CaH[14C]O3+ 6.355e-018 5.829e-018 -17.197 -17.234 -0.037 (0) - H[14C][18O]O2- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) - H[14C]O[18O]O- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) - H[14C]O2[18O]- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) - Ca[14C]O3 3.484e-019 3.489e-019 -18.458 -18.457 0.001 (0) - [14C]O[18O] 2.604e-019 2.608e-019 -18.584 -18.584 0.001 (0) - [14C]O3-2 1.787e-019 1.252e-019 -18.748 -18.902 -0.155 (0) - CaH[14C]O2[18O]+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) - CaH[14C][18O]O2+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) - CaH[14C]O[18O]O+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) - Ca[14C]O2[18O] 2.085e-021 2.089e-021 -20.681 -20.680 0.001 (0) - H[14C][18O]O[18O]- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) - H[14C]O[18O]2- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) - H[14C][18O]2O- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) - [14C]O2[18O]-2 1.070e-021 7.493e-022 -20.971 -21.125 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.616e-016 - O[18O] 2.611e-016 2.615e-016 -15.583 -15.583 0.001 (0) - [18O]2 2.605e-019 2.609e-019 -18.584 -18.584 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -134.75 -137.61 -2.86 [14C]H4 - [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 - [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] - [18O]2(g) -16.29 -18.58 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.26 -13.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.41 -7.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.20 -5.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.10 -10.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.55 -124.41 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.29 -13.18 -2.89 O2 - O[18O](g) -12.99 -15.88 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 42. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 41. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.7500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 2.91e-017 2.91e-017 5.82e-014 - Ca[14C]O2[18O](s) 1.79e-019 1.79e-019 3.58e-016 - Ca[14C]O[18O]2(s) 3.68e-022 3.68e-022 7.35e-019 - Ca[14C][18O]3(s) 2.51e-025 2.50e-025 5.03e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9914 permil - R(13C) 1.11529e-002 -2.4426 permil - R(14C) 5.87669e-014 4.9977 pmc - R(18O) H2O(l) 1.99519e-003 -4.9929 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9929 permil - R(13C) CO2(aq) 1.10731e-002 -9.5817 permil - R(14C) CO2(aq) 5.79281e-014 4.9263 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9929 permil - R(13C) HCO3- 1.11694e-002 -0.96514 permil - R(14C) HCO3- 5.89404e-014 5.0124 pmc - R(18O) CO3-2 1.99519e-003 -4.9929 permil - R(13C) CO3-2 1.11534e-002 -2.3988 permil - R(14C) CO3-2 5.87714e-014 4.998 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11915e-002 1.0136 permil - R(14C) Calcite 5.91741e-014 5.0323 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2764e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7104e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.513e-005 6.494e-005 - [14C] 3.432e-016 3.422e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.223 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.092e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.296 -124.296 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.354e-040 - H2 2.677e-040 2.681e-040 -39.572 -39.572 0.001 (0) -O(0) 1.158e-013 - O2 5.766e-014 5.775e-014 -13.239 -13.238 0.001 (0) - O[18O] 2.301e-016 2.304e-016 -15.638 -15.637 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.252 -126.251 0.001 (0) -[13C](4) 6.513e-005 - H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.534 -137.533 0.001 (0) -[14C](4) 3.432e-016 - H[14C]O3- 2.772e-016 2.536e-016 -15.557 -15.596 -0.039 (0) - [14C]O2 5.768e-017 5.778e-017 -16.239 -16.238 0.001 (0) - CaH[14C]O3+ 5.854e-018 5.370e-018 -17.233 -17.270 -0.037 (0) - H[14C][18O]O2- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) - H[14C]O[18O]O- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) - H[14C]O2[18O]- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) - Ca[14C]O3 3.209e-019 3.215e-019 -18.494 -18.493 0.001 (0) - [14C]O[18O] 2.399e-019 2.403e-019 -18.620 -18.619 0.001 (0) - [14C]O3-2 1.646e-019 1.153e-019 -18.783 -18.938 -0.155 (0) - CaH[14C]O2[18O]+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) - CaH[14C][18O]O2+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) - CaH[14C]O[18O]O+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) - Ca[14C]O2[18O] 1.921e-021 1.924e-021 -20.716 -20.716 0.001 (0) - H[14C]O[18O]2- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) - H[14C][18O]2O- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) - H[14C][18O]O[18O]- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) - [14C]O2[18O]-2 9.854e-022 6.903e-022 -21.006 -21.161 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.305e-016 - O[18O] 2.301e-016 2.304e-016 -15.638 -15.637 0.001 (0) - [18O]2 2.295e-019 2.299e-019 -18.639 -18.638 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.39 -126.25 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -134.67 -137.53 -2.86 [14C]H4 - [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 - [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] - [18O]2(g) -16.35 -18.64 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.30 -13.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.45 -7.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.24 -5.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.13 -10.44 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.44 -124.30 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.42 -39.57 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.35 -13.24 -2.89 O2 - O[18O](g) -13.05 -15.94 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 43. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 42. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.8000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 2.68e-017 2.68e-017 5.36e-014 - Ca[14C]O2[18O](s) 1.65e-019 1.65e-019 3.30e-016 - Ca[14C]O[18O]2(s) 3.39e-022 3.39e-022 6.77e-019 - Ca[14C][18O]3(s) 2.32e-025 2.31e-025 4.63e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9912 permil - R(13C) 1.11538e-002 -2.3598 permil - R(14C) 5.41377e-014 4.604 pmc - R(18O) H2O(l) 1.99519e-003 -4.9927 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9927 permil - R(13C) CO2(aq) 1.10740e-002 -9.4994 permil - R(14C) CO2(aq) 5.33650e-014 4.5383 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9927 permil - R(13C) HCO3- 1.11703e-002 -0.88221 permil - R(14C) HCO3- 5.42976e-014 4.6176 pmc - R(18O) CO3-2 1.99519e-003 -4.9927 permil - R(13C) CO3-2 1.11543e-002 -2.316 permil - R(14C) CO3-2 5.41419e-014 4.6043 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11925e-002 1.0967 permil - R(14C) Calcite 5.45129e-014 4.6359 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.245e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6691e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.514e-005 6.495e-005 - [14C] 3.162e-016 3.152e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.216 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.092e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.240 -124.240 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.529e-040 - H2 2.765e-040 2.769e-040 -39.558 -39.558 0.001 (0) -O(0) 1.085e-013 - O2 5.405e-014 5.414e-014 -13.267 -13.266 0.001 (0) - O[18O] 2.157e-016 2.160e-016 -15.666 -15.665 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.196 -126.195 0.001 (0) -[13C](4) 6.514e-005 - H[13C]O3- 5.254e-005 4.807e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.513 -137.512 0.001 (0) -[14C](4) 3.162e-016 - H[14C]O3- 2.554e-016 2.336e-016 -15.593 -15.631 -0.039 (0) - [14C]O2 5.314e-017 5.323e-017 -16.275 -16.274 0.001 (0) - CaH[14C]O3+ 5.393e-018 4.947e-018 -17.268 -17.306 -0.037 (0) - H[14C][18O]O2- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) - H[14C]O[18O]O- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) - H[14C]O2[18O]- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) - Ca[14C]O3 2.956e-019 2.961e-019 -18.529 -18.529 0.001 (0) - [14C]O[18O] 2.210e-019 2.213e-019 -18.656 -18.655 0.001 (0) - [14C]O3-2 1.517e-019 1.062e-019 -18.819 -18.974 -0.155 (0) - CaH[14C]O2[18O]+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) - CaH[14C][18O]O2+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) - CaH[14C]O[18O]O+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) - Ca[14C]O2[18O] 1.770e-021 1.773e-021 -20.752 -20.751 0.001 (0) - H[14C][18O]2O- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) - H[14C][18O]O[18O]- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) - H[14C]O[18O]2- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) - [14C]O2[18O]-2 9.078e-022 6.359e-022 -21.042 -21.197 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.161e-016 - O[18O] 2.157e-016 2.160e-016 -15.666 -15.665 0.001 (0) - [18O]2 2.152e-019 2.155e-019 -18.667 -18.667 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -134.65 -137.51 -2.86 [14C]H4 - [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 - [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] - [18O]2(g) -16.38 -18.67 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.33 -13.18 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.48 -7.78 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.27 -5.08 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.17 -10.48 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.38 -124.24 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.37 -13.27 -2.89 O2 - O[18O](g) -13.07 -15.97 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 44. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 43. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.8500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 - Ca[14C]O3(s) 2.47e-017 2.47e-017 4.94e-014 - Ca[14C]O2[18O](s) 1.52e-019 1.52e-019 3.04e-016 - Ca[14C]O[18O]2(s) 3.12e-022 3.12e-022 6.24e-019 - Ca[14C][18O]3(s) 2.13e-025 2.12e-025 4.27e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9911 permil - R(13C) 1.11547e-002 -2.2834 permil - R(14C) 4.98732e-014 4.2413 pmc - R(18O) H2O(l) 1.99519e-003 -4.9926 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9926 permil - R(13C) CO2(aq) 1.10748e-002 -9.4237 permil - R(14C) CO2(aq) 4.91614e-014 4.1808 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9926 permil - R(13C) HCO3- 1.11712e-002 -0.80578 permil - R(14C) HCO3- 5.00205e-014 4.2539 pmc - R(18O) CO3-2 1.99519e-003 -4.9926 permil - R(13C) CO3-2 1.11552e-002 -2.2397 permil - R(14C) CO3-2 4.98770e-014 4.2416 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11933e-002 1.1733 permil - R(14C) Calcite 5.02188e-014 4.2707 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2821e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7663e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.514e-005 6.495e-005 - [14C] 2.913e-016 2.904e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.190 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.107e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.034 -124.033 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.228e-040 - H2 3.114e-040 3.119e-040 -39.507 -39.506 0.001 (0) -O(0) 8.554e-014 - O2 4.260e-014 4.267e-014 -13.371 -13.370 0.001 (0) - O[18O] 1.700e-016 1.703e-016 -15.770 -15.769 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.989 -125.989 0.001 (0) -[13C](4) 6.514e-005 - H[13C]O3- 5.254e-005 4.807e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) -[14C](4) 2.913e-016 - H[14C]O3- 2.353e-016 2.152e-016 -15.628 -15.667 -0.039 (0) - [14C]O2 4.895e-017 4.904e-017 -16.310 -16.309 0.001 (0) - CaH[14C]O3+ 4.968e-018 4.557e-018 -17.304 -17.341 -0.037 (0) - H[14C][18O]O2- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) - H[14C]O[18O]O- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) - H[14C]O2[18O]- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) - Ca[14C]O3 2.724e-019 2.728e-019 -18.565 -18.564 0.001 (0) - [14C]O[18O] 2.036e-019 2.039e-019 -18.691 -18.691 0.001 (0) - [14C]O3-2 1.397e-019 9.788e-020 -18.855 -19.009 -0.155 (0) - CaH[14C]O2[18O]+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) - CaH[14C][18O]O2+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) - CaH[14C]O[18O]O+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) - Ca[14C]O2[18O] 1.630e-021 1.633e-021 -20.788 -20.787 0.001 (0) - H[14C][18O]O[18O]- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) - H[14C]O[18O]2- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) - H[14C][18O]2O- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) - [14C]O2[18O]-2 8.363e-022 5.858e-022 -21.078 -21.232 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.703e-016 - O[18O] 1.700e-016 1.703e-016 -15.770 -15.769 0.001 (0) - [18O]2 1.696e-019 1.699e-019 -18.771 -18.770 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.13 -125.99 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 - [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 - [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] - [18O]2(g) -16.48 -18.77 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.37 -13.22 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.52 -7.82 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.31 -5.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.20 -10.52 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.17 -124.03 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.48 -13.37 -2.89 O2 - O[18O](g) -13.18 -16.07 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 45. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 44. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.9000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.27e-017 2.27e-017 4.55e-014 - Ca[14C]O2[18O](s) 1.40e-019 1.40e-019 2.80e-016 - Ca[14C]O[18O]2(s) 2.87e-022 2.87e-022 5.75e-019 - Ca[14C][18O]3(s) 1.97e-025 1.96e-025 3.93e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9909 permil - R(13C) 1.11555e-002 -2.2131 permil - R(14C) 4.59446e-014 3.9072 pmc - R(18O) H2O(l) 1.99519e-003 -4.9925 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9925 permil - R(13C) CO2(aq) 1.10756e-002 -9.3539 permil - R(14C) CO2(aq) 4.52889e-014 3.8515 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9925 permil - R(13C) HCO3- 1.11720e-002 -0.73536 permil - R(14C) HCO3- 4.60803e-014 3.9188 pmc - R(18O) CO3-2 1.99519e-003 -4.9925 permil - R(13C) CO3-2 1.11559e-002 -2.1694 permil - R(14C) CO3-2 4.59481e-014 3.9075 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11941e-002 1.2438 permil - R(14C) Calcite 4.62630e-014 3.9343 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2858e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5585e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.515e-005 6.496e-005 - [14C] 2.683e-016 2.675e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.195 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.109e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 55 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.070 -124.070 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.098e-040 - H2 3.049e-040 3.054e-040 -39.516 -39.515 0.001 (0) -O(0) 8.924e-014 - O2 4.444e-014 4.452e-014 -13.352 -13.351 0.001 (0) - O[18O] 1.774e-016 1.776e-016 -15.751 -15.750 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.026 -126.025 0.001 (0) -[13C](4) 6.515e-005 - H[13C]O3- 5.255e-005 4.807e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.586e-008 4.594e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.414 -137.414 0.001 (0) -[14C](4) 2.683e-016 - H[14C]O3- 2.167e-016 1.983e-016 -15.664 -15.703 -0.039 (0) - [14C]O2 4.510e-017 4.517e-017 -16.346 -16.345 0.001 (0) - CaH[14C]O3+ 4.577e-018 4.198e-018 -17.339 -17.377 -0.037 (0) - H[14C][18O]O2- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) - H[14C]O[18O]O- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) - H[14C]O2[18O]- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) - Ca[14C]O3 2.509e-019 2.513e-019 -18.600 -18.600 0.001 (0) - [14C]O[18O] 1.875e-019 1.878e-019 -18.727 -18.726 0.001 (0) - [14C]O3-2 1.287e-019 9.017e-020 -18.890 -19.045 -0.155 (0) - CaH[14C]O2[18O]+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) - CaH[14C][18O]O2+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) - CaH[14C]O[18O]O+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) - Ca[14C]O2[18O] 1.502e-021 1.504e-021 -20.823 -20.823 0.001 (0) - H[14C]O[18O]2- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) - H[14C][18O]2O- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) - H[14C][18O]O[18O]- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) - [14C]O2[18O]-2 7.704e-022 5.397e-022 -21.113 -21.268 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.777e-016 - O[18O] 1.774e-016 1.776e-016 -15.751 -15.750 0.001 (0) - [18O]2 1.769e-019 1.772e-019 -18.752 -18.751 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 - [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 - [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 - [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.41 -13.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.55 -7.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.34 -5.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.24 -10.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.21 -124.07 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 46. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 45. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1.9500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.09e-017 2.09e-017 4.19e-014 - Ca[14C]O2[18O](s) 1.29e-019 1.29e-019 2.58e-016 - Ca[14C]O[18O]2(s) 2.65e-022 2.65e-022 5.29e-019 - Ca[14C][18O]3(s) 1.81e-025 1.80e-025 3.62e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9908 permil - R(13C) 1.11562e-002 -2.1483 permil - R(14C) 4.23255e-014 3.5994 pmc - R(18O) H2O(l) 1.99519e-003 -4.9923 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9923 permil - R(13C) CO2(aq) 1.10763e-002 -9.2895 permil - R(14C) CO2(aq) 4.17214e-014 3.5481 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9923 permil - R(13C) HCO3- 1.11727e-002 -0.67047 permil - R(14C) HCO3- 4.24505e-014 3.6101 pmc - R(18O) CO3-2 1.99519e-003 -4.9923 permil - R(13C) CO3-2 1.11567e-002 -2.1046 permil - R(14C) CO3-2 4.23287e-014 3.5997 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11948e-002 1.3089 permil - R(14C) Calcite 4.26188e-014 3.6244 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7297e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.515e-005 6.496e-005 - [14C] 2.472e-016 2.465e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.175 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.091e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.912 -123.912 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.678e-040 - H2 3.339e-040 3.345e-040 -39.476 -39.476 0.001 (0) -O(0) 7.441e-014 - O2 3.706e-014 3.712e-014 -13.431 -13.430 0.001 (0) - O[18O] 1.479e-016 1.481e-016 -15.830 -15.829 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.868 -125.867 0.001 (0) -[13C](4) 6.515e-005 - H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.587e-008 4.594e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.292 -137.291 0.001 (0) -[14C](4) 2.472e-016 - H[14C]O3- 1.997e-016 1.827e-016 -15.700 -15.738 -0.039 (0) - [14C]O2 4.155e-017 4.161e-017 -16.381 -16.381 0.001 (0) - CaH[14C]O3+ 4.216e-018 3.868e-018 -17.375 -17.413 -0.037 (0) - H[14C][18O]O2- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) - H[14C]O[18O]O- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) - H[14C]O2[18O]- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) - Ca[14C]O3 2.311e-019 2.315e-019 -18.636 -18.635 0.001 (0) - [14C]O[18O] 1.728e-019 1.730e-019 -18.763 -18.762 0.001 (0) - [14C]O3-2 1.186e-019 8.306e-020 -18.926 -19.081 -0.155 (0) - CaH[14C]O2[18O]+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) - CaH[14C][18O]O2+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) - CaH[14C]O[18O]O+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) - Ca[14C]O2[18O] 1.383e-021 1.386e-021 -20.859 -20.858 0.001 (0) - H[14C][18O]2O- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) - H[14C][18O]O[18O]- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) - H[14C]O[18O]2- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) - [14C]O2[18O]-2 7.097e-022 4.972e-022 -21.149 -21.303 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.482e-016 - O[18O] 1.479e-016 1.481e-016 -15.830 -15.829 0.001 (0) - [18O]2 1.475e-019 1.478e-019 -18.831 -18.830 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.01 -125.87 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 - [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 - [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] - [18O]2(g) -16.54 -18.83 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.44 -13.29 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.59 -7.89 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.38 -5.19 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.28 -10.59 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.05 -123.91 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.54 -13.43 -2.89 O2 - O[18O](g) -13.24 -16.13 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 47. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 46. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.93e-017 1.93e-017 3.86e-014 - Ca[14C]O2[18O](s) 1.19e-019 1.19e-019 2.38e-016 - Ca[14C]O[18O]2(s) 2.44e-022 2.44e-022 4.88e-019 - Ca[14C][18O]3(s) 1.67e-025 1.66e-025 3.34e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9907 permil - R(13C) 1.11568e-002 -2.0886 permil - R(14C) 3.89914e-014 3.3159 pmc - R(18O) H2O(l) 1.99519e-003 -4.9922 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9922 permil - R(13C) CO2(aq) 1.10770e-002 -9.2303 permil - R(14C) CO2(aq) 3.84349e-014 3.2686 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9922 permil - R(13C) HCO3- 1.11734e-002 -0.61068 permil - R(14C) HCO3- 3.91066e-014 3.3257 pmc - R(18O) CO3-2 1.99519e-003 -4.9922 permil - R(13C) CO3-2 1.11573e-002 -2.0449 permil - R(14C) CO3-2 3.89944e-014 3.3162 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11955e-002 1.3688 permil - R(14C) Calcite 3.92617e-014 3.3389 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7081e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.515e-005 6.496e-005 - [14C] 2.277e-016 2.270e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.159 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.105e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.785 -123.784 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.187e-040 - H2 3.594e-040 3.599e-040 -39.444 -39.444 0.001 (0) -O(0) 6.424e-014 - O2 3.199e-014 3.204e-014 -13.495 -13.494 0.001 (0) - O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.740 -125.740 0.001 (0) -[13C](4) 6.515e-005 - H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-008 4.594e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.200 -137.199 0.001 (0) -[14C](4) 2.277e-016 - H[14C]O3- 1.839e-016 1.683e-016 -15.735 -15.774 -0.039 (0) - [14C]O2 3.827e-017 3.834e-017 -16.417 -16.416 0.001 (0) - CaH[14C]O3+ 3.884e-018 3.563e-018 -17.411 -17.448 -0.037 (0) - H[14C][18O]O2- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) - H[14C]O[18O]O- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) - H[14C]O2[18O]- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) - Ca[14C]O3 2.129e-019 2.133e-019 -18.672 -18.671 0.001 (0) - [14C]O[18O] 1.592e-019 1.594e-019 -18.798 -18.797 0.001 (0) - [14C]O3-2 1.092e-019 7.652e-020 -18.962 -19.116 -0.155 (0) - CaH[14C]O2[18O]+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) - CaH[14C][18O]O2+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) - CaH[14C]O[18O]O+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) - Ca[14C]O2[18O] 1.275e-021 1.277e-021 -20.895 -20.894 0.001 (0) - H[14C][18O]O[18O]- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) - H[14C]O[18O]2- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) - H[14C][18O]2O- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) - [14C]O2[18O]-2 6.538e-022 4.580e-022 -21.185 -21.339 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.279e-016 - O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) - [18O]2 1.274e-019 1.276e-019 -18.895 -18.894 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.88 -125.74 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 - [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 - [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] - [18O]2(g) -16.60 -18.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.48 -13.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.62 -7.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.41 -5.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.31 -10.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.92 -123.78 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.29 -39.44 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.60 -13.49 -2.89 O2 - O[18O](g) -13.30 -16.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 48. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 47. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.0500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.78e-017 1.78e-017 3.55e-014 - Ca[14C]O2[18O](s) 1.09e-019 1.09e-019 2.19e-016 - Ca[14C]O[18O]2(s) 2.25e-022 2.25e-022 4.49e-019 - Ca[14C][18O]3(s) 1.54e-025 1.53e-025 3.07e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9905 permil - R(13C) 1.11575e-002 -2.0336 permil - R(14C) 3.59200e-014 3.0547 pmc - R(18O) H2O(l) 1.99519e-003 -4.9921 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9921 permil - R(13C) CO2(aq) 1.10776e-002 -9.1756 permil - R(14C) CO2(aq) 3.54073e-014 3.0111 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9921 permil - R(13C) HCO3- 1.11740e-002 -0.55558 permil - R(14C) HCO3- 3.60261e-014 3.0637 pmc - R(18O) CO3-2 1.99519e-003 -4.9921 permil - R(13C) CO3-2 1.11580e-002 -1.9899 permil - R(14C) CO3-2 3.59228e-014 3.0549 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11961e-002 1.424 permil - R(14C) Calcite 3.61689e-014 3.0759 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2448e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6244e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.516e-005 6.497e-005 - [14C] 2.098e-016 2.092e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.158 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.099e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.777 -123.776 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.219e-040 - H2 3.610e-040 3.615e-040 -39.443 -39.442 0.001 (0) -O(0) 6.367e-014 - O2 3.171e-014 3.176e-014 -13.499 -13.498 0.001 (0) - O[18O] 1.265e-016 1.267e-016 -15.898 -15.897 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.733 -125.732 0.001 (0) -[13C](4) 6.516e-005 - H[13C]O3- 5.256e-005 4.808e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.228 -137.227 0.001 (0) -[14C](4) 2.098e-016 - H[14C]O3- 1.694e-016 1.550e-016 -15.771 -15.810 -0.039 (0) - [14C]O2 3.526e-017 3.532e-017 -16.453 -16.452 0.001 (0) - CaH[14C]O3+ 3.578e-018 3.282e-018 -17.446 -17.484 -0.037 (0) - H[14C][18O]O2- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) - H[14C]O[18O]O- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) - H[14C]O2[18O]- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) - Ca[14C]O3 1.962e-019 1.965e-019 -18.707 -18.707 0.001 (0) - [14C]O[18O] 1.466e-019 1.469e-019 -18.834 -18.833 0.001 (0) - [14C]O3-2 1.006e-019 7.049e-020 -18.997 -19.152 -0.155 (0) - CaH[14C]O2[18O]+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) - CaH[14C][18O]O2+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) - CaH[14C]O[18O]O+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) - Ca[14C]O2[18O] 1.174e-021 1.176e-021 -20.930 -20.930 0.001 (0) - H[14C]O[18O]2- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) - H[14C][18O]2O- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) - H[14C][18O]O[18O]- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) - [14C]O2[18O]-2 6.023e-022 4.219e-022 -21.220 -21.375 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.268e-016 - O[18O] 1.265e-016 1.267e-016 -15.898 -15.897 0.001 (0) - [18O]2 1.262e-019 1.264e-019 -18.899 -18.898 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.87 -125.73 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 - [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 - [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] - [18O]2(g) -16.61 -18.90 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.51 -13.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.66 -7.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.45 -5.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.35 -10.66 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.92 -123.78 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.29 -39.44 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.61 -13.50 -2.89 O2 - O[18O](g) -13.31 -16.20 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 49. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 48. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.1000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.64e-017 1.64e-017 3.27e-014 - Ca[14C]O2[18O](s) 1.01e-019 1.01e-019 2.02e-016 - Ca[14C]O[18O]2(s) 2.07e-022 2.07e-022 4.14e-019 - Ca[14C][18O]3(s) 1.42e-025 1.41e-025 2.83e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9904 permil - R(13C) 1.11580e-002 -1.9829 permil - R(14C) 3.30905e-014 2.8141 pmc - R(18O) H2O(l) 1.99519e-003 -4.9919 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9919 permil - R(13C) CO2(aq) 1.10782e-002 -9.1253 permil - R(14C) CO2(aq) 3.26182e-014 2.7739 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9919 permil - R(13C) HCO3- 1.11746e-002 -0.5048 permil - R(14C) HCO3- 3.31883e-014 2.8224 pmc - R(18O) CO3-2 1.99519e-003 -4.9919 permil - R(13C) CO3-2 1.11585e-002 -1.9392 permil - R(14C) CO3-2 3.30931e-014 2.8143 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11967e-002 1.4749 permil - R(14C) Calcite 3.33199e-014 2.8336 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2861e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5647e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.516e-005 6.497e-005 - [14C] 1.932e-016 1.927e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.123 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.095e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 60 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.493 -123.492 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.504e-040 - H2 4.252e-040 4.259e-040 -39.371 -39.371 0.001 (0) -O(0) 4.588e-014 - O2 2.285e-014 2.289e-014 -13.641 -13.640 0.001 (0) - O[18O] 9.118e-017 9.133e-017 -16.040 -16.039 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.448 -125.447 0.001 (0) -[13C](4) 6.516e-005 - H[13C]O3- 5.256e-005 4.808e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.979 -136.978 0.001 (0) -[14C](4) 1.932e-016 - H[14C]O3- 1.561e-016 1.428e-016 -15.807 -15.845 -0.039 (0) - [14C]O2 3.248e-017 3.253e-017 -16.488 -16.488 0.001 (0) - CaH[14C]O3+ 3.296e-018 3.024e-018 -17.482 -17.519 -0.037 (0) - H[14C][18O]O2- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) - H[14C]O[18O]O- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) - H[14C]O2[18O]- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) - Ca[14C]O3 1.807e-019 1.810e-019 -18.743 -18.742 0.001 (0) - [14C]O[18O] 1.351e-019 1.353e-019 -18.869 -18.869 0.001 (0) - [14C]O3-2 9.270e-020 6.494e-020 -19.033 -19.187 -0.155 (0) - CaH[14C]O2[18O]+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) - CaH[14C][18O]O2+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) - CaH[14C]O[18O]O+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) - Ca[14C]O2[18O] 1.082e-021 1.083e-021 -20.966 -20.965 0.001 (0) - H[14C][18O]2O- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) - H[14C][18O]O[18O]- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) - H[14C]O[18O]2- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) - [14C]O2[18O]-2 5.549e-022 3.887e-022 -21.256 -21.410 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.136e-017 - O[18O] 9.118e-017 9.133e-017 -16.040 -16.039 0.001 (0) - [18O]2 9.096e-020 9.111e-020 -19.041 -19.040 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.59 -125.45 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 - [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 - [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] - [18O]2(g) -16.75 -19.04 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.55 -13.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.70 -7.99 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.48 -5.29 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.38 -10.69 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.63 -123.49 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.22 -39.37 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.75 -13.64 -2.89 O2 - O[18O](g) -13.45 -16.34 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 50. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 49. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.1500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.51e-017 1.51e-017 3.02e-014 - Ca[14C]O2[18O](s) 9.29e-020 9.29e-020 1.86e-016 - Ca[14C]O[18O]2(s) 1.91e-022 1.91e-022 3.81e-019 - Ca[14C][18O]3(s) 1.30e-025 1.29e-025 2.61e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9903 permil - R(13C) 1.11586e-002 -1.9362 permil - R(14C) 3.04839e-014 2.5924 pmc - R(18O) H2O(l) 1.99519e-003 -4.9918 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9918 permil - R(13C) CO2(aq) 1.10787e-002 -9.0789 permil - R(14C) CO2(aq) 3.00488e-014 2.5554 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9918 permil - R(13C) HCO3- 1.11751e-002 -0.45802 permil - R(14C) HCO3- 3.05740e-014 2.6001 pmc - R(18O) CO3-2 1.99519e-003 -4.9918 permil - R(13C) CO3-2 1.11590e-002 -1.8924 permil - R(14C) CO3-2 3.04863e-014 2.5926 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11972e-002 1.5217 permil - R(14C) Calcite 3.06952e-014 2.6104 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.655e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.516e-005 6.497e-005 - [14C] 1.780e-016 1.775e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.134 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.089e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.584 -123.583 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.070e-040 - H2 4.035e-040 4.042e-040 -39.394 -39.393 0.001 (0) -O(0) 5.095e-014 - O2 2.538e-014 2.542e-014 -13.596 -13.595 0.001 (0) - O[18O] 1.013e-016 1.014e-016 -15.995 -15.994 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.539 -125.538 0.001 (0) -[13C](4) 6.516e-005 - H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.106 -137.105 0.001 (0) -[14C](4) 1.780e-016 - H[14C]O3- 1.438e-016 1.316e-016 -15.842 -15.881 -0.039 (0) - [14C]O2 2.992e-017 2.997e-017 -16.524 -16.523 0.001 (0) - CaH[14C]O3+ 3.037e-018 2.786e-018 -17.518 -17.555 -0.037 (0) - H[14C][18O]O2- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) - H[14C]O[18O]O- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) - H[14C]O2[18O]- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) - Ca[14C]O3 1.665e-019 1.667e-019 -18.779 -18.778 0.001 (0) - [14C]O[18O] 1.244e-019 1.246e-019 -18.905 -18.904 0.001 (0) - [14C]O3-2 8.540e-020 5.982e-020 -19.069 -19.223 -0.155 (0) - CaH[14C]O2[18O]+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) - CaH[14C][18O]O2+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) - CaH[14C]O[18O]O+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) - Ca[14C]O2[18O] 9.964e-022 9.981e-022 -21.002 -21.001 0.001 (0) - H[14C][18O]O[18O]- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) - H[14C]O[18O]2- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) - H[14C][18O]2O- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) - [14C]O2[18O]-2 5.111e-022 3.581e-022 -21.291 -21.446 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.015e-016 - O[18O] 1.013e-016 1.014e-016 -15.995 -15.994 0.001 (0) - [18O]2 1.010e-019 1.012e-019 -18.996 -18.995 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.68 -125.54 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 - [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 - [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] - [18O]2(g) -16.70 -18.99 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.58 -13.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.73 -8.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.52 -5.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.42 -10.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.72 -123.58 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.24 -39.39 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.70 -13.59 -2.89 O2 - O[18O](g) -13.40 -16.29 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 51. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 50. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.2000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.39e-017 1.39e-017 2.78e-014 - Ca[14C]O2[18O](s) 8.56e-020 8.56e-020 1.71e-016 - Ca[14C]O[18O]2(s) 1.76e-022 1.76e-022 3.51e-019 - Ca[14C][18O]3(s) 1.20e-025 1.19e-025 2.40e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9901 permil - R(13C) 1.11590e-002 -1.8931 permil - R(14C) 2.80826e-014 2.3882 pmc - R(18O) H2O(l) 1.99519e-003 -4.9916 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9916 permil - R(13C) CO2(aq) 1.10792e-002 -9.0362 permil - R(14C) CO2(aq) 2.76818e-014 2.3541 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9916 permil - R(13C) HCO3- 1.11756e-002 -0.4149 permil - R(14C) HCO3- 2.81656e-014 2.3953 pmc - R(18O) CO3-2 1.99519e-003 -4.9916 permil - R(13C) CO3-2 1.11595e-002 -1.8494 permil - R(14C) CO3-2 2.80848e-014 2.3884 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11977e-002 1.5649 permil - R(14C) Calcite 2.82773e-014 2.4048 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.255e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6209e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.517e-005 6.498e-005 - [14C] 1.640e-016 1.635e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.184 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.107e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.982 -123.981 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.417e-040 - H2 3.209e-040 3.214e-040 -39.494 -39.493 0.001 (0) -O(0) 8.058e-014 - O2 4.013e-014 4.019e-014 -13.397 -13.396 0.001 (0) - O[18O] 1.601e-016 1.604e-016 -15.796 -15.795 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.937 -125.936 0.001 (0) -[13C](4) 6.517e-005 - H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.539 -137.539 0.001 (0) -[14C](4) 1.640e-016 - H[14C]O3- 1.325e-016 1.212e-016 -15.878 -15.917 -0.039 (0) - [14C]O2 2.757e-017 2.761e-017 -16.560 -16.559 0.001 (0) - CaH[14C]O3+ 2.797e-018 2.566e-018 -17.553 -17.591 -0.037 (0) - H[14C][18O]O2- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) - H[14C]O[18O]O- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) - H[14C]O2[18O]- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) - Ca[14C]O3 1.534e-019 1.536e-019 -18.814 -18.814 0.001 (0) - [14C]O[18O] 1.146e-019 1.148e-019 -18.941 -18.940 0.001 (0) - [14C]O3-2 7.867e-020 5.511e-020 -19.104 -19.259 -0.155 (0) - CaH[14C]O2[18O]+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) - CaH[14C][18O]O2+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) - CaH[14C]O[18O]O+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) - Ca[14C]O2[18O] 9.179e-022 9.194e-022 -21.037 -21.036 0.001 (0) - H[14C]O[18O]2- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) - H[14C][18O]2O- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) - H[14C][18O]O[18O]- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) - [14C]O2[18O]-2 4.709e-022 3.299e-022 -21.327 -21.482 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.604e-016 - O[18O] 1.601e-016 1.604e-016 -15.796 -15.795 0.001 (0) - [18O]2 1.597e-019 1.600e-019 -18.797 -18.796 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.68 -137.54 -2.86 [14C]H4 - [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 - [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.62 -13.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.77 -8.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.56 -5.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.45 -10.76 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.12 -123.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.50 -13.40 -2.89 O2 - O[18O](g) -13.20 -16.10 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 52. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 51. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.2500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.28e-017 1.28e-017 2.56e-014 - Ca[14C]O2[18O](s) 7.88e-020 7.88e-020 1.58e-016 - Ca[14C]O[18O]2(s) 1.62e-022 1.62e-022 3.24e-019 - Ca[14C][18O]3(s) 1.11e-025 1.10e-025 2.21e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.99 permil - R(13C) 1.11595e-002 -1.8535 permil - R(14C) 2.58705e-014 2.2001 pmc - R(18O) H2O(l) 1.99519e-003 -4.9915 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9915 permil - R(13C) CO2(aq) 1.10796e-002 -8.9968 permil - R(14C) CO2(aq) 2.55013e-014 2.1687 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9915 permil - R(13C) HCO3- 1.11760e-002 -0.37517 permil - R(14C) HCO3- 2.59469e-014 2.2066 pmc - R(18O) CO3-2 1.99519e-003 -4.9915 permil - R(13C) CO3-2 1.11600e-002 -1.8097 permil - R(14C) CO3-2 2.58725e-014 2.2003 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11981e-002 1.6047 permil - R(14C) Calcite 2.60498e-014 2.2153 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7585e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.517e-005 6.498e-005 - [14C] 1.511e-016 1.506e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.162 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.112e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.811 -123.811 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.078e-040 - H2 3.539e-040 3.545e-040 -39.451 -39.450 0.001 (0) -O(0) 6.623e-014 - O2 3.298e-014 3.304e-014 -13.482 -13.481 0.001 (0) - O[18O] 1.316e-016 1.318e-016 -15.881 -15.880 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.767 -125.766 0.001 (0) -[13C](4) 6.517e-005 - H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.405 -137.404 0.001 (0) -[14C](4) 1.511e-016 - H[14C]O3- 1.220e-016 1.117e-016 -15.913 -15.952 -0.039 (0) - [14C]O2 2.539e-017 2.544e-017 -16.595 -16.595 0.001 (0) - CaH[14C]O3+ 2.577e-018 2.364e-018 -17.589 -17.626 -0.037 (0) - H[14C][18O]O2- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) - H[14C]O[18O]O- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) - H[14C]O2[18O]- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) - Ca[14C]O3 1.413e-019 1.415e-019 -18.850 -18.849 0.001 (0) - [14C]O[18O] 1.056e-019 1.058e-019 -18.976 -18.976 0.001 (0) - [14C]O3-2 7.247e-020 5.077e-020 -19.140 -19.294 -0.155 (0) - CaH[14C]O2[18O]+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) - CaH[14C][18O]O2+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) - CaH[14C]O[18O]O+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) - Ca[14C]O2[18O] 8.456e-022 8.470e-022 -21.073 -21.072 0.001 (0) - H[14C][18O]2O- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) - H[14C][18O]O[18O]- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) - H[14C]O[18O]2- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) - [14C]O2[18O]-2 4.338e-022 3.039e-022 -21.363 -21.517 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.319e-016 - O[18O] 1.316e-016 1.318e-016 -15.881 -15.880 0.001 (0) - [18O]2 1.313e-019 1.315e-019 -18.882 -18.881 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 - [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 - [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] - [18O]2(g) -16.59 -18.88 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.65 -13.50 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.80 -8.10 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.59 -5.40 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.49 -10.80 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.95 -123.81 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.59 -13.48 -2.89 O2 - O[18O](g) -13.29 -16.18 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 53. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 52. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.3000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.18e-017 1.18e-017 2.36e-014 - Ca[14C]O2[18O](s) 7.26e-020 7.26e-020 1.45e-016 - Ca[14C]O[18O]2(s) 1.49e-022 1.49e-022 2.98e-019 - Ca[14C][18O]3(s) 1.02e-025 1.01e-025 2.04e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9898 permil - R(13C) 1.11599e-002 -1.8169 permil - R(14C) 2.38327e-014 2.0268 pmc - R(18O) H2O(l) 1.99519e-003 -4.9914 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9914 permil - R(13C) CO2(aq) 1.10800e-002 -8.9605 permil - R(14C) CO2(aq) 2.34925e-014 1.9979 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9914 permil - R(13C) HCO3- 1.11764e-002 -0.33856 permil - R(14C) HCO3- 2.39030e-014 2.0328 pmc - R(18O) CO3-2 1.99519e-003 -4.9914 permil - R(13C) CO3-2 1.11604e-002 -1.7732 permil - R(14C) CO3-2 2.38345e-014 2.0269 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11986e-002 1.6414 permil - R(14C) Calcite 2.39978e-014 2.0408 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2652e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5715e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.517e-005 6.498e-005 - [14C] 1.392e-016 1.388e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.159 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.111e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.785 -123.784 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.186e-040 - H2 3.593e-040 3.599e-040 -39.445 -39.444 0.001 (0) -O(0) 6.426e-014 - O2 3.200e-014 3.206e-014 -13.495 -13.494 0.001 (0) - O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.741 -125.740 0.001 (0) -[13C](4) 6.517e-005 - H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.414 -137.413 0.001 (0) -[14C](4) 1.392e-016 - H[14C]O3- 1.124e-016 1.029e-016 -15.949 -15.988 -0.039 (0) - [14C]O2 2.339e-017 2.343e-017 -16.631 -16.630 0.001 (0) - CaH[14C]O3+ 2.374e-018 2.178e-018 -17.625 -17.662 -0.037 (0) - H[14C][18O]O2- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) - H[14C]O[18O]O- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) - H[14C]O2[18O]- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) - Ca[14C]O3 1.301e-019 1.304e-019 -18.886 -18.885 0.001 (0) - [14C]O[18O] 9.728e-020 9.744e-020 -19.012 -19.011 0.001 (0) - [14C]O3-2 6.676e-020 4.677e-020 -19.175 -19.330 -0.155 (0) - CaH[14C]O2[18O]+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) - CaH[14C][18O]O2+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) - CaH[14C]O[18O]O+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) - Ca[14C]O2[18O] 7.790e-022 7.803e-022 -21.108 -21.108 0.001 (0) - H[14C][18O]O[18O]- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) - H[14C]O[18O]2- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) - H[14C][18O]2O- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) - [14C]O2[18O]-2 3.996e-022 2.800e-022 -21.398 -21.553 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.280e-016 - O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) - [18O]2 1.274e-019 1.276e-019 -18.895 -18.894 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.88 -125.74 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 - [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 - [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] - [18O]2(g) -16.60 -18.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.69 -13.54 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.84 -8.14 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.63 -5.44 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.53 -10.84 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.92 -123.78 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.29 -39.44 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.60 -13.49 -2.89 O2 - O[18O](g) -13.30 -16.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 54. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 53. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.3500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.09e-017 1.09e-017 2.17e-014 - Ca[14C]O2[18O](s) 6.69e-020 6.69e-020 1.34e-016 - Ca[14C]O[18O]2(s) 1.37e-022 1.37e-022 2.75e-019 - Ca[14C][18O]3(s) 9.40e-026 9.30e-026 1.88e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9897 permil - R(13C) 1.11603e-002 -1.7832 permil - R(14C) 2.19553e-014 1.8671 pmc - R(18O) H2O(l) 1.99519e-003 -4.9912 permil - R(18O) OH- 1.92123e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9912 permil - R(13C) CO2(aq) 1.10804e-002 -8.927 permil - R(14C) CO2(aq) 2.16420e-014 1.8405 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9912 permil - R(13C) HCO3- 1.11768e-002 -0.30483 permil - R(14C) HCO3- 2.20202e-014 1.8726 pmc - R(18O) CO3-2 1.99519e-003 -4.9912 permil - R(13C) CO3-2 1.11608e-002 -1.7395 permil - R(14C) CO3-2 2.19570e-014 1.8673 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11989e-002 1.6752 permil - R(14C) Calcite 2.21075e-014 1.8801 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7326e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.517e-005 6.498e-005 - [14C] 1.282e-016 1.278e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.154 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.102e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.740 -123.740 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.373e-040 - H2 3.686e-040 3.693e-040 -39.433 -39.433 0.001 (0) -O(0) 6.104e-014 - O2 3.040e-014 3.045e-014 -13.517 -13.516 0.001 (0) - O[18O] 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.696 -125.695 0.001 (0) -[13C](4) 6.517e-005 - H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.405 -137.404 0.001 (0) -[14C](4) 1.282e-016 - H[14C]O3- 1.036e-016 9.475e-017 -15.985 -16.023 -0.039 (0) - [14C]O2 2.155e-017 2.159e-017 -16.667 -16.666 0.001 (0) - CaH[14C]O3+ 2.187e-018 2.006e-018 -17.660 -17.698 -0.037 (0) - H[14C][18O]O2- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) - H[14C]O[18O]O- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) - H[14C]O2[18O]- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) - Ca[14C]O3 1.199e-019 1.201e-019 -18.921 -18.920 0.001 (0) - [14C]O[18O] 8.962e-020 8.976e-020 -19.048 -19.047 0.001 (0) - [14C]O3-2 6.150e-020 4.309e-020 -19.211 -19.366 -0.155 (0) - CaH[14C]O2[18O]+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) - CaH[14C][18O]O2+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) - CaH[14C]O[18O]O+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) - Ca[14C]O2[18O] 7.176e-022 7.188e-022 -21.144 -21.143 0.001 (0) - H[14C]O[18O]2- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) - H[14C][18O]2O- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) - H[14C][18O]O[18O]- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) - [14C]O2[18O]-2 3.681e-022 2.579e-022 -21.434 -21.589 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.216e-016 - O[18O] 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) - [18O]2 1.210e-019 1.212e-019 -18.917 -18.916 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 - [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 - [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] - [18O]2(g) -16.63 -18.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.73 -13.57 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.87 -8.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.66 -5.47 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.56 -10.87 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.88 -123.74 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.28 -39.43 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.62 -13.52 -2.89 O2 - O[18O](g) -13.32 -16.22 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 55. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 54. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.4000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.00e-017 1.00e-017 2.00e-014 - Ca[14C]O2[18O](s) 6.16e-020 6.16e-020 1.23e-016 - Ca[14C]O[18O]2(s) 1.27e-022 1.27e-022 2.53e-019 - Ca[14C][18O]3(s) 8.66e-026 8.56e-026 1.73e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9896 permil - R(13C) 1.11606e-002 -1.7522 permil - R(14C) 2.02258e-014 1.72 pmc - R(18O) H2O(l) 1.99519e-003 -4.9911 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9911 permil - R(13C) CO2(aq) 1.10807e-002 -8.8962 permil - R(14C) CO2(aq) 1.99372e-014 1.6955 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9911 permil - R(13C) HCO3- 1.11771e-002 -0.27374 permil - R(14C) HCO3- 2.02856e-014 1.7251 pmc - R(18O) CO3-2 1.99519e-003 -4.9911 permil - R(13C) CO3-2 1.11611e-002 -1.7084 permil - R(14C) CO3-2 2.02274e-014 1.7202 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11993e-002 1.7064 permil - R(14C) Calcite 2.03660e-014 1.732 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7719e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 1.181e-016 1.178e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.139 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.098e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.623 -123.623 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.888e-040 - H2 3.944e-040 3.950e-040 -39.404 -39.403 0.001 (0) -O(0) 5.333e-014 - O2 2.656e-014 2.660e-014 -13.576 -13.575 0.001 (0) - O[18O] 1.060e-016 1.062e-016 -15.975 -15.974 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.579 -125.578 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.324 -137.323 0.001 (0) -[14C](4) 1.181e-016 - H[14C]O3- 9.541e-017 8.729e-017 -16.020 -16.059 -0.039 (0) - [14C]O2 1.985e-017 1.989e-017 -16.702 -16.701 0.001 (0) - CaH[14C]O3+ 2.015e-018 1.848e-018 -17.696 -17.733 -0.037 (0) - H[14C][18O]O2- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) - H[14C]O[18O]O- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) - H[14C]O2[18O]- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) - Ca[14C]O3 1.105e-019 1.106e-019 -18.957 -18.956 0.001 (0) - [14C]O[18O] 8.256e-020 8.269e-020 -19.083 -19.083 0.001 (0) - [14C]O3-2 5.666e-020 3.969e-020 -19.247 -19.401 -0.155 (0) - CaH[14C]O2[18O]+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) - CaH[14C][18O]O2+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) - CaH[14C]O[18O]O+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) - Ca[14C]O2[18O] 6.611e-022 6.622e-022 -21.180 -21.179 0.001 (0) - H[14C][18O]2O- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) - H[14C][18O]O[18O]- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) - H[14C]O[18O]2- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) - [14C]O2[18O]-2 3.391e-022 2.376e-022 -21.470 -21.624 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.062e-016 - O[18O] 1.060e-016 1.062e-016 -15.975 -15.974 0.001 (0) - [18O]2 1.057e-019 1.059e-019 -18.976 -18.975 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 - [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 - [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] - [18O]2(g) -16.68 -18.98 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.76 -13.61 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.91 -8.21 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.70 -5.51 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.60 -10.91 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.76 -123.62 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.25 -39.40 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.68 -13.58 -2.89 O2 - O[18O](g) -13.38 -16.28 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 56. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 55. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.4500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 9.22e-018 9.22e-018 1.84e-014 - Ca[14C]O2[18O](s) 5.68e-020 5.68e-020 1.14e-016 - Ca[14C]O[18O]2(s) 1.17e-022 1.17e-022 2.33e-019 - Ca[14C][18O]3(s) 7.97e-026 7.87e-026 1.59e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9894 permil - R(13C) 1.11609e-002 -1.7236 permil - R(14C) 1.86326e-014 1.5846 pmc - R(18O) H2O(l) 1.99519e-003 -4.9909 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9909 permil - R(13C) CO2(aq) 1.10811e-002 -8.8678 permil - R(14C) CO2(aq) 1.83667e-014 1.5619 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9909 permil - R(13C) HCO3- 1.11775e-002 -0.2451 permil - R(14C) HCO3- 1.86876e-014 1.5892 pmc - R(18O) CO3-2 1.99519e-003 -4.9909 permil - R(13C) CO3-2 1.11614e-002 -1.6798 permil - R(14C) CO3-2 1.86341e-014 1.5847 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11996e-002 1.7351 permil - R(14C) Calcite 1.87617e-014 1.5955 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6463e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 1.088e-016 1.085e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.139 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.542e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.624 -123.623 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.884e-040 - H2 3.942e-040 3.949e-040 -39.404 -39.404 0.001 (0) -O(0) 5.338e-014 - O2 2.659e-014 2.663e-014 -13.575 -13.575 0.001 (0) - O[18O] 1.061e-016 1.063e-016 -15.974 -15.974 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.579 -125.579 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.360 -137.359 0.001 (0) -[14C](4) 1.088e-016 - H[14C]O3- 8.790e-017 8.041e-017 -16.056 -16.095 -0.039 (0) - [14C]O2 1.829e-017 1.832e-017 -16.738 -16.737 0.001 (0) - CaH[14C]O3+ 1.856e-018 1.703e-018 -17.731 -17.769 -0.037 (0) - H[14C][18O]O2- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) - H[14C]O[18O]O- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) - H[14C]O2[18O]- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) - Ca[14C]O3 1.018e-019 1.019e-019 -18.992 -18.992 0.001 (0) - [14C]O[18O] 7.605e-020 7.618e-020 -19.119 -19.118 0.001 (0) - [14C]O3-2 5.220e-020 3.657e-020 -19.282 -19.437 -0.155 (0) - CaH[14C]O2[18O]+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) - CaH[14C][18O]O2+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) - CaH[14C]O[18O]O+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) - Ca[14C]O2[18O] 6.090e-022 6.100e-022 -21.215 -21.215 0.001 (0) - H[14C][18O]O[18O]- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) - H[14C]O[18O]2- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) - H[14C][18O]2O- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) - [14C]O2[18O]-2 3.124e-022 2.189e-022 -21.505 -21.660 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.063e-016 - O[18O] 1.061e-016 1.063e-016 -15.974 -15.974 0.001 (0) - [18O]2 1.058e-019 1.060e-019 -18.975 -18.975 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 - [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 - [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] - [18O]2(g) -16.68 -18.97 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.80 -13.64 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.94 -8.24 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.73 -5.54 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.63 -10.94 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.76 -123.62 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.25 -39.40 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.68 -13.57 -2.89 O2 - O[18O](g) -13.38 -16.27 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 57. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 56. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.5000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 8.49e-018 8.49e-018 1.70e-014 - Ca[14C]O2[18O](s) 5.23e-020 5.23e-020 1.05e-016 - Ca[14C]O[18O]2(s) 1.07e-022 1.07e-022 2.15e-019 - Ca[14C][18O]3(s) 7.35e-026 7.25e-026 1.47e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9893 permil - R(13C) 1.11612e-002 -1.6972 permil - R(14C) 1.71649e-014 1.4597 pmc - R(18O) H2O(l) 1.99519e-003 -4.9908 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9908 permil - R(13C) CO2(aq) 1.10813e-002 -8.8417 permil - R(14C) CO2(aq) 1.69199e-014 1.4389 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9908 permil - R(13C) HCO3- 1.11778e-002 -0.2187 permil - R(14C) HCO3- 1.72156e-014 1.4641 pmc - R(18O) CO3-2 1.99519e-003 -4.9908 permil - R(13C) CO3-2 1.11617e-002 -1.6535 permil - R(14C) CO3-2 1.71662e-014 1.4599 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11999e-002 1.7615 permil - R(14C) Calcite 1.72838e-014 1.4699 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5835e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 1.002e-016 9.995e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.088 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.542e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.217 -123.217 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.964e-040 - H2 4.982e-040 4.990e-040 -39.303 -39.302 0.001 (0) -O(0) 3.342e-014 - O2 1.665e-014 1.667e-014 -13.779 -13.778 0.001 (0) - O[18O] 6.642e-017 6.653e-017 -16.178 -16.177 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.173 -125.172 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.989 -136.988 0.001 (0) -[14C](4) 1.002e-016 - H[14C]O3- 8.097e-017 7.408e-017 -16.092 -16.130 -0.039 (0) - [14C]O2 1.685e-017 1.688e-017 -16.773 -16.773 0.001 (0) - CaH[14C]O3+ 1.710e-018 1.569e-018 -17.767 -17.805 -0.037 (0) - H[14C][18O]O2- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) - H[14C]O[18O]O- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) - H[14C]O2[18O]- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) - Ca[14C]O3 9.374e-020 9.389e-020 -19.028 -19.027 0.001 (0) - [14C]O[18O] 7.006e-020 7.018e-020 -19.155 -19.154 0.001 (0) - [14C]O3-2 4.808e-020 3.369e-020 -19.318 -19.473 -0.155 (0) - CaH[14C]O2[18O]+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) - CaH[14C][18O]O2+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) - CaH[14C]O[18O]O+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) - Ca[14C]O2[18O] 5.611e-022 5.620e-022 -21.251 -21.250 0.001 (0) - H[14C]O[18O]2- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) - H[14C][18O]2O- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) - H[14C][18O]O[18O]- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) - [14C]O2[18O]-2 2.878e-022 2.016e-022 -21.541 -21.695 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.656e-017 - O[18O] 6.642e-017 6.653e-017 -16.178 -16.177 0.001 (0) - [18O]2 6.626e-020 6.637e-020 -19.179 -19.178 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.31 -125.17 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 - [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 - [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] - [18O]2(g) -16.89 -19.18 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.83 -13.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.98 -8.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.77 -5.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.67 -10.98 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.36 -123.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.89 -13.78 -2.89 O2 - O[18O](g) -13.59 -16.48 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 58. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 57. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.5500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 7.82e-018 7.82e-018 1.56e-014 - Ca[14C]O2[18O](s) 4.82e-020 4.82e-020 9.64e-017 - Ca[14C]O[18O]2(s) 9.89e-023 9.89e-023 1.98e-019 - Ca[14C][18O]3(s) 6.77e-026 6.67e-026 1.35e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9891 permil - R(13C) 1.11615e-002 -1.6729 permil - R(14C) 1.58128e-014 1.3448 pmc - R(18O) H2O(l) 1.99519e-003 -4.9907 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9907 permil - R(13C) CO2(aq) 1.10816e-002 -8.8175 permil - R(14C) CO2(aq) 1.55871e-014 1.3256 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9907 permil - R(13C) HCO3- 1.11780e-002 -0.19438 permil - R(14C) HCO3- 1.58595e-014 1.3487 pmc - R(18O) CO3-2 1.99519e-003 -4.9907 permil - R(13C) CO3-2 1.11620e-002 -1.6292 permil - R(14C) CO3-2 1.58140e-014 1.3449 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.12002e-002 1.7859 permil - R(14C) Calcite 1.59224e-014 1.3541 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8472e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 9.234e-017 9.207e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.089 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.537e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.222 -123.222 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.934e-040 - H2 4.967e-040 4.975e-040 -39.304 -39.303 0.001 (0) -O(0) 3.362e-014 - O2 1.674e-014 1.677e-014 -13.776 -13.775 0.001 (0) - O[18O] 6.682e-017 6.693e-017 -16.175 -16.174 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.178 -125.177 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.030 -137.029 0.001 (0) -[14C](4) 9.234e-017 - H[14C]O3- 7.459e-017 6.824e-017 -16.127 -16.166 -0.039 (0) - [14C]O2 1.552e-017 1.555e-017 -16.809 -16.808 0.001 (0) - CaH[14C]O3+ 1.575e-018 1.445e-018 -17.803 -17.840 -0.037 (0) - H[14C][18O]O2- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) - H[14C]O[18O]O- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) - H[14C]O2[18O]- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) - Ca[14C]O3 8.635e-020 8.649e-020 -19.064 -19.063 0.001 (0) - [14C]O[18O] 6.454e-020 6.465e-020 -19.190 -19.189 0.001 (0) - [14C]O3-2 4.430e-020 3.103e-020 -19.354 -19.508 -0.155 (0) - CaH[14C]O2[18O]+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) - CaH[14C][18O]O2+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) - CaH[14C]O[18O]O+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) - Ca[14C]O2[18O] 5.169e-022 5.177e-022 -21.287 -21.286 0.001 (0) - H[14C][18O]2O- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) - H[14C][18O]O[18O]- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) - H[14C]O[18O]2- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) - [14C]O2[18O]-2 2.651e-022 1.857e-022 -21.577 -21.731 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.695e-017 - O[18O] 6.682e-017 6.693e-017 -16.175 -16.174 0.001 (0) - [18O]2 6.666e-020 6.677e-020 -19.176 -19.175 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 - [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 - [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] - [18O]2(g) -16.89 -19.18 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.87 -13.71 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.02 -8.31 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.81 -5.61 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.70 -11.01 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.36 -123.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.88 -13.78 -2.89 O2 - O[18O](g) -13.58 -16.48 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 59. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 58. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.6000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 7.21e-018 7.21e-018 1.44e-014 - Ca[14C]O2[18O](s) 4.44e-020 4.44e-020 8.88e-017 - Ca[14C]O[18O]2(s) 9.11e-023 9.11e-023 1.82e-019 - Ca[14C][18O]3(s) 6.23e-026 6.13e-026 1.25e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.989 permil - R(13C) 1.11617e-002 -1.6506 permil - R(14C) 1.45672e-014 1.2388 pmc - R(18O) H2O(l) 1.99519e-003 -4.9905 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(13C) CO2(aq) 1.10819e-002 -8.7953 permil - R(14C) CO2(aq) 1.43593e-014 1.2211 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9905 permil - R(13C) HCO3- 1.11783e-002 -0.17197 permil - R(14C) HCO3- 1.46102e-014 1.2425 pmc - R(18O) CO3-2 1.99519e-003 -4.9905 permil - R(13C) CO3-2 1.11622e-002 -1.6068 permil - R(14C) CO3-2 1.45683e-014 1.2389 pmc - R(13C) CH4(aq) 1.10819e-002 -8.7953 permil - R(14C) CH4(aq) 1.43593e-014 1.2211 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.12004e-002 1.8083 permil - R(14C) Calcite 1.46681e-014 1.2474 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6003e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.9928e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 8.507e-017 8.482e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.600 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.535e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 56 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.960e-022 - CH4 1.960e-022 1.963e-022 -21.708 -21.707 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.376e-014 - H2 1.188e-014 1.190e-014 -13.925 -13.925 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.533 -64.533 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -66.932 -66.932 0.001 (0) -[13C](-4) 2.172e-024 - [13C]H4 2.172e-024 2.175e-024 -23.663 -23.663 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.957 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.814e-036 - [14C]H4 2.814e-036 2.818e-036 -35.551 -35.550 0.001 (0) -[14C](4) 8.507e-017 - H[14C]O3- 6.872e-017 6.287e-017 -16.163 -16.202 -0.039 (0) - [14C]O2 1.430e-017 1.432e-017 -16.845 -16.844 0.001 (0) - CaH[14C]O3+ 1.451e-018 1.331e-018 -17.838 -17.876 -0.037 (0) - H[14C][18O]O2- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) - H[14C]O[18O]O- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) - H[14C]O2[18O]- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) - Ca[14C]O3 7.955e-020 7.968e-020 -19.099 -19.099 0.001 (0) - [14C]O[18O] 5.946e-020 5.956e-020 -19.226 -19.225 0.001 (0) - [14C]O3-2 4.081e-020 2.859e-020 -19.389 -19.544 -0.155 (0) - CaH[14C]O2[18O]+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) - CaH[14C][18O]O2+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) - Ca[14C]O2[18O] 4.762e-022 4.769e-022 -21.322 -21.322 0.001 (0) - H[14C][18O]O[18O]- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) - H[14C]O[18O]2- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) - H[14C][18O]2O- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) - [14C]O2[18O]-2 2.443e-022 1.711e-022 -21.612 -21.767 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -66.932 -66.932 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -69.933 -69.933 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.80 -23.66 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -32.69 -35.55 -2.86 [14C]H4 - [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 - [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -67.64 -69.93 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.90 -13.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.05 -8.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.84 -5.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.74 -11.05 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.85 -21.71 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.77 -13.92 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.64 -64.53 -2.89 O2 - O[18O](g) -64.34 -67.23 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 60. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 59. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.6500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 6.64e-018 6.64e-018 1.33e-014 - Ca[14C]O2[18O](s) 4.09e-020 4.09e-020 8.18e-017 - Ca[14C]O[18O]2(s) 8.39e-023 8.39e-023 1.68e-019 - Ca[14C][18O]3(s) 5.74e-026 5.64e-026 1.15e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9889 permil - R(13C) 1.11620e-002 -1.6299 permil - R(14C) 1.34197e-014 1.1412 pmc - R(18O) H2O(l) 1.99519e-003 -4.9904 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10821e-002 -8.7748 permil - R(14C) CO2(aq) 1.32282e-014 1.125 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9904 permil - R(13C) HCO3- 1.11785e-002 -0.15131 permil - R(14C) HCO3- 1.34593e-014 1.1446 pmc - R(18O) CO3-2 1.99519e-003 -4.9904 permil - R(13C) CO3-2 1.11625e-002 -1.5862 permil - R(14C) CO3-2 1.34207e-014 1.1413 pmc - R(13C) CH4(aq) 1.10821e-002 -8.7748 permil - R(14C) CH4(aq) 1.32282e-014 1.125 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.12006e-002 1.829 permil - R(14C) Calcite 1.35127e-014 1.1491 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7639e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 7.837e-017 7.814e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.839 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.530e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.594e-020 - CH4 1.594e-020 1.596e-020 -19.798 -19.797 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.135e-014 - H2 3.567e-014 3.573e-014 -13.448 -13.447 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.489 -65.488 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.888 -67.887 0.001 (0) -[13C](-4) 1.766e-022 - [13C]H4 1.766e-022 1.769e-022 -21.753 -21.752 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.108e-034 - [14C]H4 2.108e-034 2.112e-034 -33.676 -33.675 0.001 (0) -[14C](4) 7.837e-017 - H[14C]O3- 6.330e-017 5.792e-017 -16.199 -16.237 -0.039 (0) - [14C]O2 1.317e-017 1.319e-017 -16.880 -16.880 0.001 (0) - CaH[14C]O3+ 1.337e-018 1.226e-018 -17.874 -17.911 -0.037 (0) - H[14C][18O]O2- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) - H[14C]O[18O]O- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) - H[14C]O2[18O]- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) - Ca[14C]O3 7.328e-020 7.340e-020 -19.135 -19.134 0.001 (0) - [14C]O[18O] 5.478e-020 5.487e-020 -19.261 -19.261 0.001 (0) - [14C]O3-2 3.759e-020 2.634e-020 -19.425 -19.579 -0.155 (0) - CaH[14C]O2[18O]+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) - CaH[14C][18O]O2+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) - CaH[14C]O[18O]O+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) - Ca[14C]O2[18O] 4.386e-022 4.394e-022 -21.358 -21.357 0.001 (0) - H[14C]O[18O]2- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) - H[14C][18O]2O- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) - H[14C][18O]O[18O]- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) - [14C]O2[18O]-2 2.250e-022 1.576e-022 -21.648 -21.802 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.888 -67.887 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.889 -70.888 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.89 -21.75 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -30.82 -33.68 -2.86 [14C]H4 - [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 - [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] - [18O]2(g) -68.60 -70.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.94 -13.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.09 -8.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.94 -19.80 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.30 -13.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.60 -65.49 -2.89 O2 - O[18O](g) -65.30 -68.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 61. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 60. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.7000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 6.12e-018 6.12e-018 1.22e-014 - Ca[14C]O2[18O](s) 3.77e-020 3.77e-020 7.53e-017 - Ca[14C]O[18O]2(s) 7.73e-023 7.73e-023 1.55e-019 - Ca[14C][18O]3(s) 5.29e-026 5.19e-026 1.06e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9887 permil - R(13C) 1.11622e-002 -1.6109 permil - R(14C) 1.23626e-014 1.0513 pmc - R(18O) H2O(l) 1.99519e-003 -4.9902 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10823e-002 -8.756 permil - R(14C) CO2(aq) 1.21861e-014 1.0363 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9902 permil - R(13C) HCO3- 1.11787e-002 -0.13228 permil - R(14C) HCO3- 1.23991e-014 1.0544 pmc - R(18O) CO3-2 1.99519e-003 -4.9902 permil - R(13C) CO3-2 1.11627e-002 -1.5672 permil - R(14C) CO3-2 1.23635e-014 1.0514 pmc - R(13C) CH4(aq) 1.10823e-002 -8.756 permil - R(14C) CH4(aq) 1.21861e-014 1.0363 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.12009e-002 1.8481 permil - R(14C) Calcite 1.24483e-014 1.0586 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5989e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.518e-005 6.499e-005 - [14C] 7.219e-017 7.198e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.882 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.519e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.517e-020 - CH4 3.517e-020 3.523e-020 -19.454 -19.453 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.696e-014 - H2 4.348e-014 4.355e-014 -13.362 -13.361 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.660 -65.660 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.059 -68.059 0.001 (0) -[13C](-4) 3.898e-022 - [13C]H4 3.898e-022 3.904e-022 -21.409 -21.408 0.001 (0) -[13C](4) 6.518e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.286e-034 - [14C]H4 4.286e-034 4.293e-034 -33.368 -33.367 0.001 (0) -[14C](4) 7.219e-017 - H[14C]O3- 5.832e-017 5.335e-017 -16.234 -16.273 -0.039 (0) - [14C]O2 1.213e-017 1.215e-017 -16.916 -16.915 0.001 (0) - CaH[14C]O3+ 1.231e-018 1.130e-018 -17.910 -17.947 -0.037 (0) - H[14C][18O]O2- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) - H[14C]O[18O]O- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) - H[14C]O2[18O]- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) - Ca[14C]O3 6.751e-020 6.762e-020 -19.171 -19.170 0.001 (0) - [14C]O[18O] 5.046e-020 5.054e-020 -19.297 -19.296 0.001 (0) - [14C]O3-2 3.463e-020 2.426e-020 -19.461 -19.615 -0.155 (0) - CaH[14C]O2[18O]+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) - CaH[14C][18O]O2+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) - Ca[14C]O2[18O] 4.041e-022 4.048e-022 -21.394 -21.393 0.001 (0) - H[14C][18O]2O- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) - H[14C][18O]O[18O]- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) - H[14C]O[18O]2- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) - [14C]O2[18O]-2 2.073e-022 1.452e-022 -21.683 -21.838 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.059 -68.059 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.061 -71.060 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -30.51 -33.37 -2.86 [14C]H4 - [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 - [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.06 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.98 -13.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.12 -8.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.91 -5.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.81 -11.12 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.59 -19.45 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.77 -65.66 -2.89 O2 - O[18O](g) -65.47 -68.36 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 62. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 61. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.7500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 5.64e-018 5.64e-018 1.13e-014 - Ca[14C]O2[18O](s) 3.47e-020 3.47e-020 6.94e-017 - Ca[14C]O[18O]2(s) 7.12e-023 7.12e-023 1.42e-019 - Ca[14C][18O]3(s) 4.87e-026 4.77e-026 9.75e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9886 permil - R(13C) 1.11624e-002 -1.5934 permil - R(14C) 1.13888e-014 0.96852 pmc - R(18O) H2O(l) 1.99519e-003 -4.9901 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10825e-002 -8.7386 permil - R(14C) CO2(aq) 1.12262e-014 0.9547 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9901 permil - R(13C) HCO3- 1.11789e-002 -0.11474 permil - R(14C) HCO3- 1.14224e-014 0.97139 pmc - R(18O) CO3-2 1.99519e-003 -4.9901 permil - R(13C) CO3-2 1.11629e-002 -1.5497 permil - R(14C) CO3-2 1.13896e-014 0.9686 pmc - R(13C) CH4(aq) 1.10825e-002 -8.7386 permil - R(14C) CH4(aq) 1.12262e-014 0.9547 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.12011e-002 1.8657 permil - R(14C) Calcite 1.14677e-014 0.97524 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7324e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.4655e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 6.651e-017 6.631e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.730 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.509e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.140e-021 - CH4 2.140e-021 2.144e-021 -20.670 -20.669 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.319e-014 - H2 2.160e-014 2.163e-014 -13.666 -13.665 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.053 -65.052 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.452 -67.451 0.001 (0) -[13C](-4) 2.372e-023 - [13C]H4 2.372e-023 2.376e-023 -22.625 -22.624 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.403e-035 - [14C]H4 2.403e-035 2.407e-035 -34.619 -34.619 0.001 (0) -[14C](4) 6.651e-017 - H[14C]O3- 5.372e-017 4.915e-017 -16.270 -16.308 -0.039 (0) - [14C]O2 1.118e-017 1.120e-017 -16.952 -16.951 0.001 (0) - CaH[14C]O3+ 1.134e-018 1.041e-018 -17.945 -17.983 -0.037 (0) - H[14C][18O]O2- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) - H[14C]O[18O]O- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) - H[14C]O2[18O]- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) - Ca[14C]O3 6.219e-020 6.230e-020 -19.206 -19.206 0.001 (0) - [14C]O[18O] 4.649e-020 4.656e-020 -19.333 -19.332 0.001 (0) - [14C]O3-2 3.190e-020 2.235e-020 -19.496 -19.651 -0.155 (0) - CaH[14C]O2[18O]+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) - CaH[14C][18O]O2+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) - CaH[14C]O[18O]O+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) - Ca[14C]O2[18O] 3.723e-022 3.729e-022 -21.429 -21.428 0.001 (0) - H[14C][18O]O[18O]- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) - H[14C]O[18O]2- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) - H[14C][18O]2O- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) - [14C]O2[18O]-2 1.910e-022 1.338e-022 -21.719 -21.874 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.452 -67.451 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.453 -70.452 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.76 -22.62 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -31.76 -34.62 -2.86 [14C]H4 - [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 - [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] - [18O]2(g) -68.16 -70.45 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.01 -13.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.16 -8.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.95 -5.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.85 -11.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.81 -20.67 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.51 -13.66 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.16 -65.05 -2.89 O2 - O[18O](g) -64.86 -67.75 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 63. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 62. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.8000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 5.19e-018 5.19e-018 1.04e-014 - Ca[14C]O2[18O](s) 3.20e-020 3.20e-020 6.39e-017 - Ca[14C]O[18O]2(s) 6.56e-023 6.56e-023 1.31e-019 - Ca[14C][18O]3(s) 4.49e-026 4.39e-026 8.98e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9885 permil - R(13C) 1.11626e-002 -1.5773 permil - R(14C) 1.04916e-014 0.89223 pmc - R(18O) H2O(l) 1.99519e-003 -4.99 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10827e-002 -8.7226 permil - R(14C) CO2(aq) 1.03419e-014 0.8795 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.99 permil - R(13C) HCO3- 1.11791e-002 -0.098584 permil - R(14C) HCO3- 1.05226e-014 0.89487 pmc - R(18O) CO3-2 1.99519e-003 -4.99 permil - R(13C) CO3-2 1.11631e-002 -1.5335 permil - R(14C) CO3-2 1.04925e-014 0.8923 pmc - R(13C) CH4(aq) 1.10827e-002 -8.7226 permil - R(14C) CH4(aq) 1.03419e-014 0.8795 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.12012e-002 1.8819 permil - R(14C) Calcite 1.05644e-014 0.89842 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7732e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 6.127e-017 6.109e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.472 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.513e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.845e-023 - CH4 1.845e-023 1.848e-023 -22.734 -22.733 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.316e-014 - H2 6.580e-015 6.591e-015 -14.182 -14.181 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.020 -64.020 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -66.419 -66.419 0.001 (0) -[13C](-4) 2.045e-025 - [13C]H4 2.045e-025 2.048e-025 -24.689 -24.689 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.908e-037 - [14C]H4 1.908e-037 1.911e-037 -36.719 -36.719 0.001 (0) -[14C](4) 6.127e-017 - H[14C]O3- 4.949e-017 4.528e-017 -16.305 -16.344 -0.039 (0) - [14C]O2 1.030e-017 1.032e-017 -16.987 -16.987 0.001 (0) - CaH[14C]O3+ 1.045e-018 9.587e-019 -17.981 -18.018 -0.037 (0) - H[14C][18O]O2- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) - H[14C]O[18O]O- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) - H[14C]O2[18O]- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) - Ca[14C]O3 5.729e-020 5.739e-020 -19.242 -19.241 0.001 (0) - [14C]O[18O] 4.282e-020 4.289e-020 -19.368 -19.368 0.001 (0) - [14C]O3-2 2.939e-020 2.059e-020 -19.532 -19.686 -0.155 (0) - CaH[14C]O2[18O]+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) - CaH[14C][18O]O2+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) - CaH[14C]O[18O]O+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) - Ca[14C]O2[18O] 3.429e-022 3.435e-022 -21.465 -21.464 0.001 (0) - H[14C]O[18O]2- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) - H[14C][18O]2O- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) - H[14C][18O]O[18O]- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) - [14C]O2[18O]-2 1.759e-022 1.232e-022 -21.755 -21.909 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -66.419 -66.419 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -69.420 -69.420 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.83 -24.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 - [14C]H4(g) -33.86 -36.72 -2.86 [14C]H4 - [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 - [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] - [18O]2(g) -67.13 -69.42 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.05 -13.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.19 -8.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.98 -5.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.88 -11.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.87 -22.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.03 -14.18 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.13 -64.02 -2.89 O2 - O[18O](g) -63.83 -66.72 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 64. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 63. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.8500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.78e-018 4.78e-018 9.57e-015 - Ca[14C]O2[18O](s) 2.95e-020 2.95e-020 5.89e-017 - Ca[14C]O[18O]2(s) 6.05e-023 6.05e-023 1.21e-019 - Ca[14C][18O]3(s) 4.14e-026 4.04e-026 8.27e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9883 permil - R(13C) 1.11627e-002 -1.5624 permil - R(14C) 9.66519e-015 0.82195 pmc - R(18O) H2O(l) 1.99519e-003 -4.9898 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10828e-002 -8.7078 permil - R(14C) CO2(aq) 9.52725e-015 0.81022 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9898 permil - R(13C) HCO3- 1.11793e-002 -0.083693 permil - R(14C) HCO3- 9.69374e-015 0.82438 pmc - R(18O) CO3-2 1.99519e-003 -4.9898 permil - R(13C) CO3-2 1.11632e-002 -1.5187 permil - R(14C) CO3-2 9.66594e-015 0.82201 pmc - R(13C) CH4(aq) 1.10828e-002 -8.7078 permil - R(14C) CH4(aq) 9.52725e-015 0.81022 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12014e-002 1.8968 permil - R(14C) Calcite 9.73218e-015 0.82765 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.667e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 5.644e-017 5.628e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.692 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.514e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.063e-021 - CH4 1.063e-021 1.065e-021 -20.973 -20.973 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.626e-014 - H2 1.813e-014 1.816e-014 -13.742 -13.741 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.901 -64.900 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) -[13C](-4) 1.178e-023 - [13C]H4 1.178e-023 1.180e-023 -22.929 -22.928 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.013e-035 - [14C]H4 1.013e-035 1.014e-035 -34.994 -34.994 0.001 (0) -[14C](4) 5.644e-017 - H[14C]O3- 4.559e-017 4.171e-017 -16.341 -16.380 -0.039 (0) - [14C]O2 9.487e-018 9.503e-018 -17.023 -17.022 0.001 (0) - CaH[14C]O3+ 9.628e-019 8.832e-019 -18.016 -18.054 -0.037 (0) - H[14C][18O]O2- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) - H[14C]O[18O]O- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) - H[14C]O2[18O]- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) - Ca[14C]O3 5.278e-020 5.287e-020 -19.278 -19.277 0.001 (0) - [14C]O[18O] 3.945e-020 3.952e-020 -19.404 -19.403 0.001 (0) - [14C]O3-2 2.708e-020 1.897e-020 -19.567 -19.722 -0.155 (0) - CaH[14C]O2[18O]+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) - CaH[14C][18O]O2+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) - CaH[14C]O[18O]O+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) - Ca[14C]O2[18O] 3.159e-022 3.164e-022 -21.500 -21.500 0.001 (0) - H[14C][18O]2O- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) - H[14C][18O]O[18O]- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) - H[14C]O[18O]2- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) - [14C]O2[18O]-2 1.621e-022 1.135e-022 -21.790 -21.945 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.301 -70.300 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -32.13 -34.99 -2.86 [14C]H4 - [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 - [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] - [18O]2(g) -68.01 -70.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.08 -13.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.23 -8.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.02 -5.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.92 -11.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.11 -20.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.59 -13.74 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.01 -64.90 -2.89 O2 - O[18O](g) -64.71 -67.60 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 65. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 64. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.9000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.41e-018 4.41e-018 8.81e-015 - Ca[14C]O2[18O](s) 2.71e-020 2.71e-020 5.43e-017 - Ca[14C]O[18O]2(s) 5.57e-023 5.57e-023 1.11e-019 - Ca[14C][18O]3(s) 3.81e-026 3.71e-026 7.62e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9882 permil - R(13C) 1.11629e-002 -1.5487 permil - R(14C) 8.90384e-015 0.7572 pmc - R(18O) H2O(l) 1.99519e-003 -4.9897 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10830e-002 -8.6942 permil - R(14C) CO2(aq) 8.77677e-015 0.74639 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9897 permil - R(13C) HCO3- 1.11794e-002 -0.06997 permil - R(14C) HCO3- 8.93014e-015 0.75944 pmc - R(18O) CO3-2 1.99519e-003 -4.9897 permil - R(13C) CO3-2 1.11634e-002 -1.505 permil - R(14C) CO3-2 8.90453e-015 0.75726 pmc - R(13C) CH4(aq) 1.10830e-002 -8.6942 permil - R(14C) CH4(aq) 8.77677e-015 0.74639 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12016e-002 1.9105 permil - R(14C) Calcite 8.96555e-015 0.76245 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7339e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2434e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 5.200e-017 5.184e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.965 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.515e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.624e-019 - CH4 1.624e-019 1.626e-019 -18.790 -18.789 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.275e-013 - H2 6.373e-014 6.384e-014 -13.196 -13.195 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.993 -65.992 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.392 -68.391 0.001 (0) -[13C](-4) 1.799e-021 - [13C]H4 1.799e-021 1.802e-021 -20.745 -20.744 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.425e-033 - [14C]H4 1.425e-033 1.427e-033 -32.846 -32.845 0.001 (0) -[14C](4) 5.200e-017 - H[14C]O3- 4.200e-017 3.843e-017 -16.377 -16.415 -0.039 (0) - [14C]O2 8.740e-018 8.754e-018 -17.058 -17.058 0.001 (0) - CaH[14C]O3+ 8.870e-019 8.136e-019 -18.052 -18.090 -0.037 (0) - H[14C][18O]O2- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) - H[14C]O[18O]O- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) - H[14C]O2[18O]- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) - Ca[14C]O3 4.862e-020 4.870e-020 -19.313 -19.312 0.001 (0) - [14C]O[18O] 3.634e-020 3.640e-020 -19.440 -19.439 0.001 (0) - [14C]O3-2 2.494e-020 1.747e-020 -19.603 -19.758 -0.155 (0) - CaH[14C]O2[18O]+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) - CaH[14C][18O]O2+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) - CaH[14C]O[18O]O+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) - Ca[14C]O2[18O] 2.910e-022 2.915e-022 -21.536 -21.535 0.001 (0) - H[14C][18O]O[18O]- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) - H[14C]O[18O]2- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) - H[14C][18O]2O- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) - [14C]O2[18O]-2 1.493e-022 1.046e-022 -21.826 -21.981 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.392 -68.391 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.393 -71.392 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.88 -20.74 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.99 -32.85 -2.86 [14C]H4 - [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 - [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] - [18O]2(g) -69.10 -71.39 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.12 -13.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.27 -8.56 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.05 -5.86 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.95 -11.26 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.93 -18.79 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.04 -13.19 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.10 -65.99 -2.89 O2 - O[18O](g) -65.80 -68.69 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 66. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 65. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2.9500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.06e-018 4.06e-018 8.12e-015 - Ca[14C]O2[18O](s) 2.50e-020 2.50e-020 5.00e-017 - Ca[14C]O[18O]2(s) 5.13e-023 5.13e-023 1.03e-019 - Ca[14C][18O]3(s) 3.51e-026 3.41e-026 7.02e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.988 permil - R(13C) 1.11630e-002 -1.5361 permil - R(14C) 8.20247e-015 0.69756 pmc - R(18O) H2O(l) 1.99519e-003 -4.9896 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(13C) CO2(aq) 1.10831e-002 -8.6817 permil - R(14C) CO2(aq) 8.08540e-015 0.6876 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99519e-003 -4.9896 permil - R(13C) HCO3- 1.11796e-002 -0.057326 permil - R(14C) HCO3- 8.22670e-015 0.69962 pmc - R(18O) CO3-2 1.99519e-003 -4.9896 permil - R(13C) CO3-2 1.11635e-002 -1.4923 permil - R(14C) CO3-2 8.20310e-015 0.69761 pmc - R(13C) CH4(aq) 1.10831e-002 -8.6817 permil - R(14C) CH4(aq) 8.08540e-015 0.6876 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12017e-002 1.9232 permil - R(14C) Calcite 8.25932e-015 0.70239 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.705e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.8834e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 4.790e-017 4.776e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.692 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.510e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.064e-021 - CH4 1.064e-021 1.066e-021 -20.973 -20.972 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.627e-014 - H2 1.813e-014 1.816e-014 -13.742 -13.741 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.901 -64.900 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) -[13C](-4) 1.179e-023 - [13C]H4 1.179e-023 1.181e-023 -22.928 -22.928 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.604e-036 - [14C]H4 8.604e-036 8.618e-036 -35.065 -35.065 0.001 (0) -[14C](4) 4.790e-017 - H[14C]O3- 3.869e-017 3.540e-017 -16.412 -16.451 -0.039 (0) - [14C]O2 8.051e-018 8.065e-018 -17.094 -17.093 0.001 (0) - CaH[14C]O3+ 8.171e-019 7.495e-019 -18.088 -18.125 -0.037 (0) - H[14C][18O]O2- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) - H[14C]O[18O]O- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) - H[14C]O2[18O]- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) - Ca[14C]O3 4.479e-020 4.487e-020 -19.349 -19.348 0.001 (0) - [14C]O[18O] 3.348e-020 3.354e-020 -19.475 -19.475 0.001 (0) - [14C]O3-2 2.298e-020 1.610e-020 -19.639 -19.793 -0.155 (0) - CaH[14C]O2[18O]+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) - CaH[14C][18O]O2+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) - CaH[14C]O[18O]O+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) - Ca[14C]O2[18O] 2.681e-022 2.686e-022 -21.572 -21.571 0.001 (0) - H[14C]O[18O]2- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) - H[14C][18O]2O- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) - H[14C][18O]O[18O]- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) - [14C]O2[18O]-2 1.375e-022 9.635e-023 -21.862 -22.016 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.301 -70.300 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -32.20 -35.06 -2.86 [14C]H4 - [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 - [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] - [18O]2(g) -68.01 -70.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.15 -14.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.30 -8.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.09 -5.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.99 -11.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.11 -20.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.59 -13.74 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.01 -64.90 -2.89 O2 - O[18O](g) -64.71 -67.60 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 67. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 66. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.74e-018 3.74e-018 7.48e-015 - Ca[14C]O2[18O](s) 2.30e-020 2.30e-020 4.61e-017 - Ca[14C]O[18O]2(s) 4.73e-023 4.73e-023 9.45e-020 - Ca[14C][18O]3(s) 3.23e-026 3.13e-026 6.47e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9879 permil - R(13C) 1.11632e-002 -1.5245 permil - R(14C) 7.55634e-015 0.64261 pmc - R(18O) H2O(l) 1.99520e-003 -4.9894 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10833e-002 -8.6701 permil - R(14C) CO2(aq) 7.44850e-015 0.63344 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9894 permil - R(13C) HCO3- 1.11797e-002 -0.045674 permil - R(14C) HCO3- 7.57866e-015 0.64451 pmc - R(18O) CO3-2 1.99520e-003 -4.9894 permil - R(13C) CO3-2 1.11636e-002 -1.4807 permil - R(14C) CO3-2 7.55693e-015 0.64266 pmc - R(13C) CH4(aq) 1.10833e-002 -8.6701 permil - R(14C) CH4(aq) 7.44850e-015 0.63344 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12018e-002 1.9349 permil - R(14C) Calcite 7.60871e-015 0.64706 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 4.413e-017 4.400e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.828 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.529e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.284e-020 - CH4 1.284e-020 1.286e-020 -19.891 -19.891 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.759e-014 - H2 3.380e-014 3.385e-014 -13.471 -13.470 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.442 -65.441 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.841 -67.840 0.001 (0) -[13C](-4) 1.423e-022 - [13C]H4 1.423e-022 1.425e-022 -21.847 -21.846 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.564e-035 - [14C]H4 9.564e-035 9.579e-035 -34.019 -34.019 0.001 (0) -[14C](4) 4.413e-017 - H[14C]O3- 3.565e-017 3.261e-017 -16.448 -16.487 -0.039 (0) - [14C]O2 7.417e-018 7.429e-018 -17.130 -17.129 0.001 (0) - CaH[14C]O3+ 7.527e-019 6.905e-019 -18.123 -18.161 -0.037 (0) - H[14C][18O]O2- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) - H[14C]O[18O]O- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) - H[14C]O2[18O]- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) - Ca[14C]O3 4.126e-020 4.133e-020 -19.384 -19.384 0.001 (0) - [14C]O[18O] 3.084e-020 3.089e-020 -19.511 -19.510 0.001 (0) - [14C]O3-2 2.117e-020 1.483e-020 -19.674 -19.829 -0.155 (0) - CaH[14C]O2[18O]+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) - CaH[14C][18O]O2+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) - CaH[14C]O[18O]O+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) - Ca[14C]O2[18O] 2.470e-022 2.474e-022 -21.607 -21.607 0.001 (0) - H[14C][18O]2O- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) - H[14C][18O]O[18O]- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) - H[14C]O[18O]2- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) - [14C]O2[18O]-2 1.267e-022 8.876e-023 -21.897 -22.052 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.841 -67.840 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.842 -70.841 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.99 -21.85 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -31.16 -34.02 -2.86 [14C]H4 - [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 - [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] - [18O]2(g) -68.55 -70.84 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.19 -14.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.34 -8.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.13 -5.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.02 -11.33 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.03 -19.89 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.55 -65.44 -2.89 O2 - O[18O](g) -65.25 -68.14 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 68. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 67. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.0500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.44e-018 3.44e-018 6.89e-015 - Ca[14C]O2[18O](s) 2.12e-020 2.12e-020 4.24e-017 - Ca[14C]O[18O]2(s) 4.35e-023 4.35e-023 8.71e-020 - Ca[14C][18O]3(s) 2.98e-026 2.88e-026 5.96e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9878 permil - R(13C) 1.11633e-002 -1.5137 permil - R(14C) 6.96111e-015 0.59199 pmc - R(18O) H2O(l) 1.99520e-003 -4.9893 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10834e-002 -8.6595 permil - R(14C) CO2(aq) 6.86176e-015 0.58354 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9893 permil - R(13C) HCO3- 1.11798e-002 -0.034937 permil - R(14C) HCO3- 6.98167e-015 0.59374 pmc - R(18O) CO3-2 1.99520e-003 -4.9893 permil - R(13C) CO3-2 1.11638e-002 -1.47 permil - R(14C) CO3-2 6.96165e-015 0.59203 pmc - R(13C) CH4(aq) 1.10834e-002 -8.6595 permil - R(14C) CH4(aq) 6.86176e-015 0.58354 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12020e-002 1.9456 permil - R(14C) Calcite 7.00936e-015 0.59609 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7079e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 4.065e-017 4.053e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.004 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.546e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.331e-019 - CH4 3.331e-019 3.337e-019 -18.477 -18.477 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.526e-013 - H2 7.628e-014 7.640e-014 -13.118 -13.117 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.149 -66.148 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.548 -68.547 0.001 (0) -[13C](-4) 3.692e-021 - [13C]H4 3.692e-021 3.698e-021 -20.433 -20.432 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.286e-033 - [14C]H4 2.286e-033 2.290e-033 -32.641 -32.640 0.001 (0) -[14C](4) 4.065e-017 - H[14C]O3- 3.284e-017 3.004e-017 -16.484 -16.522 -0.039 (0) - [14C]O2 6.833e-018 6.844e-018 -17.165 -17.165 0.001 (0) - CaH[14C]O3+ 6.934e-019 6.361e-019 -18.159 -18.196 -0.037 (0) - H[14C][18O]O2- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) - H[14C]O[18O]O- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) - H[14C]O2[18O]- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) - Ca[14C]O3 3.801e-020 3.808e-020 -19.420 -19.419 0.001 (0) - [14C]O[18O] 2.841e-020 2.846e-020 -19.546 -19.546 0.001 (0) - [14C]O3-2 1.950e-020 1.366e-020 -19.710 -19.865 -0.155 (0) - CaH[14C]O2[18O]+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) - CaH[14C][18O]O2+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) - CaH[14C]O[18O]O+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) - Ca[14C]O2[18O] 2.275e-022 2.279e-022 -21.643 -21.642 0.001 (0) - H[14C][18O]O[18O]- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) - H[14C]O[18O]2- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) - H[14C][18O]2O- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) - [14C]O2[18O]-2 1.167e-022 8.177e-023 -21.933 -22.087 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.548 -68.547 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.549 -71.548 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.57 -20.43 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -29.78 -32.64 -2.86 [14C]H4 - [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 - [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] - [18O]2(g) -69.26 -71.55 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.22 -14.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.37 -8.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.16 -5.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.06 -11.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.62 -18.48 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.97 -13.12 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.26 -66.15 -2.89 O2 - O[18O](g) -65.96 -68.85 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 69. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 68. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.1000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.17e-018 3.17e-018 6.35e-015 - Ca[14C]O2[18O](s) 1.95e-020 1.95e-020 3.91e-017 - Ca[14C]O[18O]2(s) 4.01e-023 4.01e-023 8.02e-020 - Ca[14C][18O]3(s) 2.74e-026 2.64e-026 5.49e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9876 permil - R(13C) 1.11634e-002 -1.5039 permil - R(14C) 6.41277e-015 0.54536 pmc - R(18O) H2O(l) 1.99520e-003 -4.9891 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10835e-002 -8.6497 permil - R(14C) CO2(aq) 6.32125e-015 0.53757 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9891 permil - R(13C) HCO3- 1.11799e-002 -0.025043 permil - R(14C) HCO3- 6.43171e-015 0.54697 pmc - R(18O) CO3-2 1.99520e-003 -4.9891 permil - R(13C) CO3-2 1.11639e-002 -1.4601 permil - R(14C) CO3-2 6.41327e-015 0.5454 pmc - R(13C) CH4(aq) 1.10835e-002 -8.6497 permil - R(14C) CH4(aq) 6.32125e-015 0.53757 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12021e-002 1.9556 permil - R(14C) Calcite 6.45722e-015 0.54914 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6187e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.521e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.5099e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 3.745e-017 3.734e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.021 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.535e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.562e-019 - CH4 4.562e-019 4.569e-019 -18.341 -18.340 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.650e-013 - H2 8.251e-014 8.265e-014 -13.083 -13.083 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.217 -66.216 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.616 -68.615 0.001 (0) -[13C](-4) 5.056e-021 - [13C]H4 5.056e-021 5.065e-021 -20.296 -20.295 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.884e-033 - [14C]H4 2.884e-033 2.888e-033 -32.540 -32.539 0.001 (0) -[14C](4) 3.745e-017 - H[14C]O3- 3.025e-017 2.768e-017 -16.519 -16.558 -0.039 (0) - [14C]O2 6.295e-018 6.305e-018 -17.201 -17.200 0.001 (0) - CaH[14C]O3+ 6.388e-019 5.860e-019 -18.195 -18.232 -0.037 (0) - H[14C][18O]O2- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) - H[14C]O[18O]O- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) - H[14C]O2[18O]- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) - Ca[14C]O3 3.502e-020 3.508e-020 -19.456 -19.455 0.001 (0) - [14C]O[18O] 2.618e-020 2.622e-020 -19.582 -19.581 0.001 (0) - [14C]O3-2 1.796e-020 1.258e-020 -19.746 -19.900 -0.155 (0) - CaH[14C]O2[18O]+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) - CaH[14C][18O]O2+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) - CaH[14C]O[18O]O+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) - Ca[14C]O2[18O] 2.096e-022 2.100e-022 -21.679 -21.678 0.001 (0) - H[14C]O[18O]2- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) - H[14C][18O]2O- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) - H[14C][18O]O[18O]- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) - [14C]O2[18O]-2 1.075e-022 7.533e-023 -21.968 -22.123 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.616 -68.615 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.617 -71.616 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.44 -20.30 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.68 -32.54 -2.86 [14C]H4 - [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 - [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] - [18O]2(g) -69.33 -71.62 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.26 -14.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.41 -8.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.20 -6.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.10 -11.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.48 -18.34 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.93 -13.08 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.32 -66.22 -2.89 O2 - O[18O](g) -66.02 -68.92 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 70. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 69. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.1500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.92e-018 2.92e-018 5.85e-015 - Ca[14C]O2[18O](s) 1.80e-020 1.80e-020 3.60e-017 - Ca[14C]O[18O]2(s) 3.70e-023 3.69e-023 7.39e-020 - Ca[14C][18O]3(s) 2.53e-026 2.43e-026 5.06e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9875 permil - R(13C) 1.11635e-002 -1.4948 permil - R(14C) 5.90762e-015 0.5024 pmc - R(18O) H2O(l) 1.99520e-003 -4.989 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10836e-002 -8.6406 permil - R(14C) CO2(aq) 5.82331e-015 0.49523 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.989 permil - R(13C) HCO3- 1.11800e-002 -0.015926 permil - R(14C) HCO3- 5.92507e-015 0.50388 pmc - R(18O) CO3-2 1.99520e-003 -4.989 permil - R(13C) CO3-2 1.11640e-002 -1.451 permil - R(14C) CO3-2 5.90808e-015 0.50244 pmc - R(13C) CH4(aq) 1.10836e-002 -8.6406 permil - R(14C) CH4(aq) 5.82331e-015 0.49523 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.12022e-002 1.9647 permil - R(14C) Calcite 5.94857e-015 0.50588 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6468e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9318e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 3.450e-017 3.440e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.097 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.529e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.822e-018 - CH4 1.822e-018 1.825e-018 -17.739 -17.739 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.333e-013 - H2 1.166e-013 1.168e-013 -12.933 -12.932 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.518 -66.517 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.917 -68.916 0.001 (0) -[13C](-4) 2.020e-020 - [13C]H4 2.020e-020 2.023e-020 -19.695 -19.694 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.061e-032 - [14C]H4 1.061e-032 1.063e-032 -31.974 -31.974 0.001 (0) -[14C](4) 3.450e-017 - H[14C]O3- 2.787e-017 2.550e-017 -16.555 -16.594 -0.039 (0) - [14C]O2 5.799e-018 5.808e-018 -17.237 -17.236 0.001 (0) - CaH[14C]O3+ 5.885e-019 5.398e-019 -18.230 -18.268 -0.037 (0) - H[14C][18O]O2- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) - H[14C]O[18O]O- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) - H[14C]O2[18O]- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) - Ca[14C]O3 3.226e-020 3.231e-020 -19.491 -19.491 0.001 (0) - [14C]O[18O] 2.411e-020 2.415e-020 -19.618 -19.617 0.001 (0) - [14C]O3-2 1.655e-020 1.159e-020 -19.781 -19.936 -0.155 (0) - CaH[14C]O2[18O]+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) - CaH[14C][18O]O2+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) - CaH[14C]O[18O]O+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) - Ca[14C]O2[18O] 1.931e-022 1.934e-022 -21.714 -21.714 0.001 (0) - H[14C][18O]2O- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) - H[14C][18O]O[18O]- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) - H[14C]O[18O]2- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) - [14C]O2[18O]-2 9.906e-023 6.939e-023 -22.004 -22.159 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.917 -68.916 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.918 -71.917 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.83 -19.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 - [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 - [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] - [18O]2(g) -69.63 -71.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.30 -14.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.44 -8.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.23 -6.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.13 -11.44 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.88 -17.74 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.78 -12.93 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.62 -66.52 -2.89 O2 - O[18O](g) -66.32 -69.22 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 71. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 70. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.2000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.69e-018 2.69e-018 5.39e-015 - Ca[14C]O2[18O](s) 1.66e-020 1.66e-020 3.32e-017 - Ca[14C]O[18O]2(s) 3.40e-023 3.40e-023 6.81e-020 - Ca[14C][18O]3(s) 2.33e-026 2.23e-026 4.66e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9873 permil - R(13C) 1.11636e-002 -1.4864 permil - R(14C) 5.44227e-015 0.46282 pmc - R(18O) H2O(l) 1.99520e-003 -4.9889 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10837e-002 -8.6323 permil - R(14C) CO2(aq) 5.36459e-015 0.45622 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9889 permil - R(13C) HCO3- 1.11801e-002 -0.0075245 permil - R(14C) HCO3- 5.45834e-015 0.46419 pmc - R(18O) CO3-2 1.99520e-003 -4.9889 permil - R(13C) CO3-2 1.11641e-002 -1.4426 permil - R(14C) CO3-2 5.44269e-015 0.46286 pmc - R(13C) CH4(aq) 1.10837e-002 -8.6323 permil - R(14C) CH4(aq) 5.36459e-015 0.45622 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12023e-002 1.9731 permil - R(14C) Calcite 5.47999e-015 0.46603 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5928e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 3.178e-017 3.169e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.106 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.509e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.149e-018 - CH4 2.149e-018 2.153e-018 -17.668 -17.667 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.431e-013 - H2 1.216e-013 1.218e-013 -12.915 -12.914 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.554 -66.553 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.953 -68.952 0.001 (0) -[13C](-4) 2.382e-020 - [13C]H4 2.382e-020 2.386e-020 -19.623 -19.622 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.153e-032 - [14C]H4 1.153e-032 1.155e-032 -31.938 -31.937 0.001 (0) -[14C](4) 3.178e-017 - H[14C]O3- 2.567e-017 2.349e-017 -16.591 -16.629 -0.039 (0) - [14C]O2 5.342e-018 5.351e-018 -17.272 -17.272 0.001 (0) - CaH[14C]O3+ 5.421e-019 4.973e-019 -18.266 -18.303 -0.037 (0) - H[14C][18O]O2- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) - H[14C]O[18O]O- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) - H[14C]O2[18O]- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) - Ca[14C]O3 2.972e-020 2.977e-020 -19.527 -19.526 0.001 (0) - [14C]O[18O] 2.221e-020 2.225e-020 -19.653 -19.653 0.001 (0) - [14C]O3-2 1.525e-020 1.068e-020 -19.817 -19.971 -0.155 (0) - CaH[14C]O2[18O]+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) - CaH[14C][18O]O2+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) - CaH[14C]O[18O]O+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) - Ca[14C]O2[18O] 1.779e-022 1.782e-022 -21.750 -21.749 0.001 (0) - H[14C][18O]O[18O]- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) - H[14C]O[18O]2- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) - H[14C][18O]2O- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) - [14C]O2[18O]-2 9.125e-023 6.393e-023 -22.040 -22.194 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.953 -68.952 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.954 -71.953 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.76 -19.62 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -29.08 -31.94 -2.86 [14C]H4 - [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 - [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] - [18O]2(g) -69.66 -71.95 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.33 -14.18 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.48 -8.78 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.27 -6.08 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.17 -11.48 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.81 -17.67 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.66 -66.55 -2.89 O2 - O[18O](g) -66.36 -69.25 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 72. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 71. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.2500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.48e-018 2.48e-018 4.96e-015 - Ca[14C]O2[18O](s) 1.53e-020 1.53e-020 3.06e-017 - Ca[14C]O[18O]2(s) 3.14e-023 3.14e-023 6.27e-020 - Ca[14C][18O]3(s) 2.15e-026 2.05e-026 4.29e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9872 permil - R(13C) 1.11637e-002 -1.4786 permil - R(14C) 5.01357e-015 0.42636 pmc - R(18O) H2O(l) 1.99520e-003 -4.9887 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10838e-002 -8.6246 permil - R(14C) CO2(aq) 4.94201e-015 0.42028 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9887 permil - R(13C) HCO3- 1.11802e-002 0.00021708 permil - R(14C) HCO3- 5.02838e-015 0.42762 pmc - R(18O) CO3-2 1.99520e-003 -4.9887 permil - R(13C) CO3-2 1.11642e-002 -1.4349 permil - R(14C) CO3-2 5.01395e-015 0.4264 pmc - R(13C) CH4(aq) 1.10838e-002 -8.6246 permil - R(14C) CH4(aq) 4.94201e-015 0.42028 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12023e-002 1.9809 permil - R(14C) Calcite 5.04831e-015 0.42932 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6877e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 2.928e-017 2.919e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.099 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.507e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.889e-018 - CH4 1.889e-018 1.892e-018 -17.724 -17.723 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.354e-013 - H2 1.177e-013 1.179e-013 -12.929 -12.928 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.526 -66.525 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.924 -68.924 0.001 (0) -[13C](-4) 2.094e-020 - [13C]H4 2.094e-020 2.097e-020 -19.679 -19.678 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.336e-033 - [14C]H4 9.336e-033 9.352e-033 -32.030 -32.029 0.001 (0) -[14C](4) 2.928e-017 - H[14C]O3- 2.365e-017 2.164e-017 -16.626 -16.665 -0.039 (0) - [14C]O2 4.921e-018 4.929e-018 -17.308 -17.307 0.001 (0) - CaH[14C]O3+ 4.994e-019 4.581e-019 -18.302 -18.339 -0.037 (0) - H[14C][18O]O2- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) - H[14C]O[18O]O- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) - H[14C]O2[18O]- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) - Ca[14C]O3 2.738e-020 2.742e-020 -19.563 -19.562 0.001 (0) - [14C]O[18O] 2.046e-020 2.050e-020 -19.689 -19.688 0.001 (0) - [14C]O3-2 1.404e-020 9.839e-021 -19.852 -20.007 -0.155 (0) - CaH[14C]O2[18O]+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) - CaH[14C][18O]O2+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) - CaH[14C]O[18O]O+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) - Ca[14C]O2[18O] 1.639e-022 1.641e-022 -21.785 -21.785 0.001 (0) - H[14C]O[18O]2- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) - H[14C][18O]2O- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) - H[14C][18O]O[18O]- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) - [14C]O2[18O]-2 8.407e-023 5.889e-023 -22.075 -22.230 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.924 -68.924 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.926 -71.925 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.82 -19.68 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 - [14C]H4(g) -29.17 -32.03 -2.86 [14C]H4 - [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 - [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] - [18O]2(g) -69.63 -71.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.51 -8.81 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.30 -6.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.20 -11.51 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.86 -17.72 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.78 -12.93 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.63 -66.52 -2.89 O2 - O[18O](g) -66.33 -69.22 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 73. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 72. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.3000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.29e-018 2.29e-018 4.57e-015 - Ca[14C]O2[18O](s) 1.41e-020 1.41e-020 2.81e-017 - Ca[14C]O[18O]2(s) 2.89e-023 2.89e-023 5.78e-020 - Ca[14C][18O]3(s) 1.98e-026 1.88e-026 3.95e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9871 permil - R(13C) 1.11637e-002 -1.4715 permil - R(14C) 4.61864e-015 0.39278 pmc - R(18O) H2O(l) 1.99520e-003 -4.9886 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10839e-002 -8.6176 permil - R(14C) CO2(aq) 4.55272e-015 0.38717 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9886 permil - R(13C) HCO3- 1.11803e-002 0.0073508 permil - R(14C) HCO3- 4.63228e-015 0.39394 pmc - R(18O) CO3-2 1.99520e-003 -4.9886 permil - R(13C) CO3-2 1.11642e-002 -1.4277 permil - R(14C) CO3-2 4.61899e-015 0.39281 pmc - R(13C) CH4(aq) 1.10839e-002 -8.6176 permil - R(14C) CH4(aq) 4.55272e-015 0.38717 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12024e-002 1.988 permil - R(14C) Calcite 4.65065e-015 0.3955 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.2101e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 2.697e-017 2.689e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.071 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.510e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.132e-018 - CH4 1.132e-018 1.134e-018 -17.946 -17.945 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.071e-013 - H2 1.036e-013 1.037e-013 -12.985 -12.984 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.414 -66.414 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.813 -68.813 0.001 (0) -[13C](-4) 1.255e-020 - [13C]H4 1.255e-020 1.257e-020 -19.901 -19.901 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.154e-033 - [14C]H4 5.154e-033 5.162e-033 -32.288 -32.287 0.001 (0) -[14C](4) 2.697e-017 - H[14C]O3- 2.179e-017 1.993e-017 -16.662 -16.700 -0.039 (0) - [14C]O2 4.534e-018 4.541e-018 -17.344 -17.343 0.001 (0) - CaH[14C]O3+ 4.601e-019 4.220e-019 -18.337 -18.375 -0.037 (0) - H[14C][18O]O2- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) - H[14C]O[18O]O- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) - H[14C]O2[18O]- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) - Ca[14C]O3 2.522e-020 2.526e-020 -19.598 -19.598 0.001 (0) - [14C]O[18O] 1.885e-020 1.888e-020 -19.725 -19.724 0.001 (0) - [14C]O3-2 1.294e-020 9.064e-021 -19.888 -20.043 -0.155 (0) - CaH[14C]O2[18O]+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) - CaH[14C][18O]O2+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) - CaH[14C]O[18O]O+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) - Ca[14C]O2[18O] 1.510e-022 1.512e-022 -21.821 -21.820 0.001 (0) - H[14C][18O]2O- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) - H[14C][18O]O[18O]- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) - H[14C]O[18O]2- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) - [14C]O2[18O]-2 7.744e-023 5.425e-023 -22.111 -22.266 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.813 -68.813 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.814 -71.814 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.04 -19.90 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -29.43 -32.29 -2.86 [14C]H4 - [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 - [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] - [18O]2(g) -69.52 -71.81 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.40 -14.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.55 -8.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.34 -6.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.24 -11.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.09 -17.95 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.83 -12.98 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.52 -66.41 -2.89 O2 - O[18O](g) -66.22 -69.11 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 74. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 73. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.3500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.11e-018 2.11e-018 4.21e-015 - Ca[14C]O2[18O](s) 1.30e-020 1.30e-020 2.59e-017 - Ca[14C]O[18O]2(s) 2.66e-023 2.66e-023 5.32e-020 - Ca[14C][18O]3(s) 1.82e-026 1.72e-026 3.64e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9869 permil - R(13C) 1.11638e-002 -1.4649 permil - R(14C) 4.25482e-015 0.36184 pmc - R(18O) H2O(l) 1.99520e-003 -4.9884 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10839e-002 -8.611 permil - R(14C) CO2(aq) 4.19409e-015 0.35667 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9884 permil - R(13C) HCO3- 1.11804e-002 0.013924 permil - R(14C) HCO3- 4.26738e-015 0.36291 pmc - R(18O) CO3-2 1.99520e-003 -4.9884 permil - R(13C) CO3-2 1.11643e-002 -1.4212 permil - R(14C) CO3-2 4.25515e-015 0.36187 pmc - R(13C) CH4(aq) 1.10839e-002 -8.611 permil - R(14C) CH4(aq) 4.19409e-015 0.35667 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12025e-002 1.9946 permil - R(14C) Calcite 4.28431e-015 0.36435 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5331e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 2.485e-017 2.477e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.008 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.534e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.542e-019 - CH4 3.542e-019 3.548e-019 -18.451 -18.450 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.549e-013 - H2 7.745e-014 7.758e-014 -13.111 -13.110 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.162 -66.161 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.561 -68.560 0.001 (0) -[13C](-4) 3.926e-021 - [13C]H4 3.926e-021 3.932e-021 -20.406 -20.405 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.485e-033 - [14C]H4 1.485e-033 1.488e-033 -32.828 -32.827 0.001 (0) -[14C](4) 2.485e-017 - H[14C]O3- 2.007e-017 1.836e-017 -16.697 -16.736 -0.039 (0) - [14C]O2 4.176e-018 4.183e-018 -17.379 -17.378 0.001 (0) - CaH[14C]O3+ 4.238e-019 3.888e-019 -18.373 -18.410 -0.037 (0) - H[14C][18O]O2- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) - H[14C]O[18O]O- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) - H[14C]O2[18O]- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) - Ca[14C]O3 2.324e-020 2.327e-020 -19.634 -19.633 0.001 (0) - [14C]O[18O] 1.737e-020 1.740e-020 -19.760 -19.760 0.001 (0) - [14C]O3-2 1.192e-020 8.350e-021 -19.924 -20.078 -0.155 (0) - CaH[14C]O2[18O]+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) - CaH[14C][18O]O2+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) - CaH[14C]O[18O]O+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) - Ca[14C]O2[18O] 1.391e-022 1.393e-022 -21.857 -21.856 0.001 (0) - H[14C][18O]O[18O]- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) - H[14C]O[18O]2- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) - H[14C][18O]2O- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) - [14C]O2[18O]-2 7.134e-023 4.998e-023 -22.147 -22.301 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.561 -68.560 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.562 -71.561 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.55 -20.41 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 - [14C]H4(g) -29.97 -32.83 -2.86 [14C]H4 - [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 - [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] - [18O]2(g) -69.27 -71.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.44 -14.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.59 -8.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.38 -6.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.59 -18.45 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.96 -13.11 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.27 -66.16 -2.89 O2 - O[18O](g) -65.97 -68.86 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 75. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 74. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.4000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.94e-018 1.94e-018 3.88e-015 - Ca[14C]O2[18O](s) 1.19e-020 1.19e-020 2.39e-017 - Ca[14C]O[18O]2(s) 2.45e-023 2.45e-023 4.90e-020 - Ca[14C][18O]3(s) 1.68e-026 1.58e-026 3.35e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9868 permil - R(13C) 1.11639e-002 -1.4589 permil - R(14C) 3.91966e-015 0.33334 pmc - R(18O) H2O(l) 1.99520e-003 -4.9883 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10840e-002 -8.605 permil - R(14C) CO2(aq) 3.86371e-015 0.32858 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9883 permil - R(13C) HCO3- 1.11804e-002 0.019982 permil - R(14C) HCO3- 3.93123e-015 0.33432 pmc - R(18O) CO3-2 1.99520e-003 -4.9883 permil - R(13C) CO3-2 1.11644e-002 -1.4151 permil - R(14C) CO3-2 3.91996e-015 0.33336 pmc - R(13C) CH4(aq) 1.10840e-002 -8.605 permil - R(14C) CH4(aq) 3.86371e-015 0.32858 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12026e-002 2.0007 permil - R(14C) Calcite 3.94682e-015 0.33565 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6157e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.519e-005 6.500e-005 - [14C] 2.289e-017 2.282e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.066 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.542e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.037e-018 - CH4 1.037e-018 1.039e-018 -17.984 -17.983 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.026e-013 - H2 1.013e-013 1.015e-013 -12.994 -12.994 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.395 -66.395 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.794 -68.794 0.001 (0) -[13C](-4) 1.150e-020 - [13C]H4 1.150e-020 1.152e-020 -19.939 -19.939 0.001 (0) -[13C](4) 6.519e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.008e-033 - [14C]H4 4.008e-033 4.014e-033 -32.397 -32.396 0.001 (0) -[14C](4) 2.289e-017 - H[14C]O3- 1.849e-017 1.692e-017 -16.733 -16.772 -0.039 (0) - [14C]O2 3.847e-018 3.854e-018 -17.415 -17.414 0.001 (0) - CaH[14C]O3+ 3.905e-019 3.582e-019 -18.408 -18.446 -0.037 (0) - H[14C][18O]O2- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) - H[14C]O[18O]O- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) - H[14C]O2[18O]- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) - Ca[14C]O3 2.140e-020 2.144e-020 -19.669 -19.669 0.001 (0) - [14C]O[18O] 1.600e-020 1.603e-020 -19.796 -19.795 0.001 (0) - [14C]O3-2 1.098e-020 7.692e-021 -19.959 -20.114 -0.155 (0) - CaH[14C]O2[18O]+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) - CaH[14C][18O]O2+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) - CaH[14C]O[18O]O+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) - Ca[14C]O2[18O] 1.281e-022 1.283e-022 -21.892 -21.892 0.001 (0) - H[14C]O[18O]2- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) - H[14C][18O]2O- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) - H[14C][18O]O[18O]- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) - [14C]O2[18O]-2 6.572e-023 4.604e-023 -22.182 -22.337 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.794 -68.794 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.795 -71.795 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.08 -19.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 - [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 - [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] - [18O]2(g) -69.50 -71.79 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.47 -14.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.62 -8.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.41 -6.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.31 -11.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.12 -17.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.84 -12.99 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.50 -66.39 -2.89 O2 - O[18O](g) -66.20 -69.09 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 76. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 75. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.4500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.79e-018 1.79e-018 3.57e-015 - Ca[14C]O2[18O](s) 1.10e-020 1.10e-020 2.20e-017 - Ca[14C]O[18O]2(s) 2.26e-023 2.26e-023 4.52e-020 - Ca[14C][18O]3(s) 1.55e-026 1.45e-026 3.09e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9867 permil - R(13C) 1.11640e-002 -1.4533 permil - R(14C) 3.61090e-015 0.30708 pmc - R(18O) H2O(l) 1.99520e-003 -4.9882 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10841e-002 -8.5995 permil - R(14C) CO2(aq) 3.55936e-015 0.3027 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9882 permil - R(13C) HCO3- 1.11805e-002 0.025563 permil - R(14C) HCO3- 3.62156e-015 0.30799 pmc - R(18O) CO3-2 1.99520e-003 -4.9882 permil - R(13C) CO3-2 1.11644e-002 -1.4096 permil - R(14C) CO3-2 3.61117e-015 0.3071 pmc - R(13C) CH4(aq) 1.10841e-002 -8.5995 permil - R(14C) CH4(aq) 3.55936e-015 0.3027 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12026e-002 2.0063 permil - R(14C) Calcite 3.63592e-015 0.30921 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6863e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.500e-005 - [14C] 2.109e-017 2.103e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.107 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.551e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.211e-018 - CH4 2.211e-018 2.215e-018 -17.655 -17.655 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.449e-013 - H2 1.224e-013 1.226e-013 -12.912 -12.911 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.560 -66.559 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.959 -68.958 0.001 (0) -[13C](-4) 2.451e-020 - [13C]H4 2.451e-020 2.455e-020 -19.611 -19.610 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.869e-033 - [14C]H4 7.869e-033 7.882e-033 -32.104 -32.103 0.001 (0) -[14C](4) 2.109e-017 - H[14C]O3- 1.703e-017 1.558e-017 -16.769 -16.807 -0.039 (0) - [14C]O2 3.544e-018 3.550e-018 -17.450 -17.450 0.001 (0) - CaH[14C]O3+ 3.597e-019 3.300e-019 -18.444 -18.482 -0.037 (0) - H[14C][18O]O2- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) - H[14C]O[18O]O- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) - H[14C]O2[18O]- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) - Ca[14C]O3 1.972e-020 1.975e-020 -19.705 -19.704 0.001 (0) - [14C]O[18O] 1.474e-020 1.476e-020 -19.832 -19.831 0.001 (0) - [14C]O3-2 1.012e-020 7.086e-021 -19.995 -20.150 -0.155 (0) - CaH[14C]O2[18O]+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) - CaH[14C][18O]O2+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) - CaH[14C]O[18O]O+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) - Ca[14C]O2[18O] 1.180e-022 1.182e-022 -21.928 -21.927 0.001 (0) - H[14C][18O]2O- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) - H[14C][18O]O[18O]- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) - H[14C]O[18O]2- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) - [14C]O2[18O]-2 6.055e-023 4.242e-023 -22.218 -22.372 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.959 -68.958 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.960 -71.959 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.75 -19.61 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 - [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 - [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] - [18O]2(g) -69.67 -71.96 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.51 -14.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.66 -8.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.45 -6.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.35 -11.66 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.79 -17.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.67 -66.56 -2.89 O2 - O[18O](g) -66.37 -69.26 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 77. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 76. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.5000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.65e-018 1.65e-018 3.29e-015 - Ca[14C]O2[18O](s) 1.01e-020 1.01e-020 2.03e-017 - Ca[14C]O[18O]2(s) 2.08e-023 2.08e-023 4.16e-020 - Ca[14C][18O]3(s) 1.42e-026 1.32e-026 2.85e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9865 permil - R(13C) 1.11640e-002 -1.4482 permil - R(14C) 3.32646e-015 0.28289 pmc - R(18O) H2O(l) 1.99520e-003 -4.988 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10841e-002 -8.5944 permil - R(14C) CO2(aq) 3.27898e-015 0.27885 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.988 permil - R(13C) HCO3- 1.11805e-002 0.030707 permil - R(14C) HCO3- 3.33628e-015 0.28372 pmc - R(18O) CO3-2 1.99520e-003 -4.988 permil - R(13C) CO3-2 1.11645e-002 -1.4044 permil - R(14C) CO3-2 3.32671e-015 0.28291 pmc - R(13C) CH4(aq) 1.10841e-002 -8.5944 permil - R(14C) CH4(aq) 3.27898e-015 0.27885 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.12027e-002 2.0114 permil - R(14C) Calcite 3.34951e-015 0.28485 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7828e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.4211e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.943e-017 1.937e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.122 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.551e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.905e-018 - CH4 2.905e-018 2.910e-018 -17.537 -17.536 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.621e-013 - H2 1.311e-013 1.313e-013 -12.882 -12.882 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.619 -66.618 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.018 -69.017 0.001 (0) -[13C](-4) 3.220e-020 - [13C]H4 3.220e-020 3.225e-020 -19.492 -19.491 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.525e-033 - [14C]H4 9.525e-033 9.540e-033 -32.021 -32.020 0.001 (0) -[14C](4) 1.943e-017 - H[14C]O3- 1.569e-017 1.436e-017 -16.804 -16.843 -0.039 (0) - [14C]O2 3.265e-018 3.271e-018 -17.486 -17.485 0.001 (0) - CaH[14C]O3+ 3.314e-019 3.040e-019 -18.480 -18.517 -0.037 (0) - H[14C][18O]O2- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) - H[14C]O[18O]O- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) - H[14C]O2[18O]- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) - Ca[14C]O3 1.817e-020 1.820e-020 -19.741 -19.740 0.001 (0) - [14C]O[18O] 1.358e-020 1.360e-020 -19.867 -19.866 0.001 (0) - [14C]O3-2 9.319e-021 6.528e-021 -20.031 -20.185 -0.155 (0) - CaH[14C]O2[18O]+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) - CaH[14C][18O]O2+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) - CaH[14C]O[18O]O+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) - Ca[14C]O2[18O] 1.087e-022 1.089e-022 -21.964 -21.963 0.001 (0) - H[14C][18O]O[18O]- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) - H[14C]O[18O]2- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) - H[14C][18O]2O- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) - [14C]O2[18O]-2 5.578e-023 3.907e-023 -22.254 -22.408 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.018 -69.017 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.019 -72.018 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 - [14C]H4(g) -29.16 -32.02 -2.86 [14C]H4 - [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 - [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] - [18O]2(g) -69.73 -72.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.55 -14.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.69 -8.99 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.48 -6.29 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.38 -11.69 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.68 -17.54 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.73 -12.88 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.73 -66.62 -2.89 O2 - O[18O](g) -66.43 -69.32 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 78. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 77. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.5500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.52e-018 1.52e-018 3.03e-015 - Ca[14C]O2[18O](s) 9.34e-021 9.34e-021 1.87e-017 - Ca[14C]O[18O]2(s) 1.92e-023 1.92e-023 3.83e-020 - Ca[14C][18O]3(s) 1.31e-026 1.21e-026 2.62e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9864 permil - R(13C) 1.11641e-002 -1.4435 permil - R(14C) 3.06443e-015 0.26061 pmc - R(18O) H2O(l) 1.99520e-003 -4.9879 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10842e-002 -8.5897 permil - R(14C) CO2(aq) 3.02069e-015 0.25689 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9879 permil - R(13C) HCO3- 1.11806e-002 0.035447 permil - R(14C) HCO3- 3.07348e-015 0.26138 pmc - R(18O) CO3-2 1.99520e-003 -4.9879 permil - R(13C) CO3-2 1.11646e-002 -1.3997 permil - R(14C) CO3-2 3.06466e-015 0.26063 pmc - R(13C) CH4(aq) 1.10842e-002 -8.5897 permil - R(14C) CH4(aq) 3.02069e-015 0.25689 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12027e-002 2.0162 permil - R(14C) Calcite 3.08566e-015 0.26241 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6711e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.790e-017 1.784e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.192 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.555e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.049e-017 - CH4 1.049e-017 1.050e-017 -16.979 -16.979 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.613e-013 - H2 1.807e-013 1.810e-013 -12.743 -12.742 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.898 -66.897 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.297 -69.296 0.001 (0) -[13C](-4) 1.162e-019 - [13C]H4 1.162e-019 1.164e-019 -18.935 -18.934 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.167e-032 - [14C]H4 3.167e-032 3.173e-032 -31.499 -31.499 0.001 (0) -[14C](4) 1.790e-017 - H[14C]O3- 1.446e-017 1.323e-017 -16.840 -16.879 -0.039 (0) - [14C]O2 3.008e-018 3.013e-018 -17.522 -17.521 0.001 (0) - CaH[14C]O3+ 3.053e-019 2.800e-019 -18.515 -18.553 -0.037 (0) - H[14C][18O]O2- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) - H[14C]O[18O]O- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) - H[14C]O2[18O]- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) - Ca[14C]O3 1.673e-020 1.676e-020 -19.776 -19.776 0.001 (0) - [14C]O[18O] 1.251e-020 1.253e-020 -19.903 -19.902 0.001 (0) - [14C]O3-2 8.585e-021 6.014e-021 -20.066 -20.221 -0.155 (0) - CaH[14C]O2[18O]+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) - CaH[14C][18O]O2+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) - CaH[14C]O[18O]O+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) - Ca[14C]O2[18O] 1.002e-022 1.003e-022 -21.999 -21.999 0.001 (0) - H[14C]O[18O]2- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) - H[14C][18O]2O- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) - H[14C][18O]O[18O]- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) - [14C]O2[18O]-2 5.138e-023 3.600e-023 -22.289 -22.444 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.297 -69.296 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.298 -72.297 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.07 -18.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 - [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 - [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] - [18O]2(g) -70.01 -72.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.58 -14.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.73 -9.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.52 -6.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.42 -11.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.12 -16.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.59 -12.74 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.00 -66.90 -2.89 O2 - O[18O](g) -66.70 -69.60 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 79. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 78. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.6000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.40e-018 1.40e-018 2.79e-015 - Ca[14C]O2[18O](s) 8.60e-021 8.60e-021 1.72e-017 - Ca[14C]O[18O]2(s) 1.77e-023 1.77e-023 3.53e-020 - Ca[14C][18O]3(s) 1.21e-026 1.11e-026 2.42e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9862 permil - R(13C) 1.11641e-002 -1.4391 permil - R(14C) 2.82303e-015 0.24008 pmc - R(18O) H2O(l) 1.99520e-003 -4.9878 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10842e-002 -8.5854 permil - R(14C) CO2(aq) 2.78274e-015 0.23665 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9878 permil - R(13C) HCO3- 1.11806e-002 0.039814 permil - R(14C) HCO3- 2.83137e-015 0.24079 pmc - R(18O) CO3-2 1.99520e-003 -4.9878 permil - R(13C) CO3-2 1.11646e-002 -1.3953 permil - R(14C) CO3-2 2.82325e-015 0.2401 pmc - R(13C) CH4(aq) 1.10842e-002 -8.5854 permil - R(14C) CH4(aq) 2.78274e-015 0.23665 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12028e-002 2.0205 permil - R(14C) Calcite 2.84260e-015 0.24174 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7358e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.649e-017 1.644e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.210 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.563e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.462e-017 - CH4 1.462e-017 1.465e-017 -16.835 -16.834 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.927e-013 - H2 1.963e-013 1.967e-013 -12.707 -12.706 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.970 -66.969 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.369 -69.368 0.001 (0) -[13C](-4) 1.621e-019 - [13C]H4 1.621e-019 1.624e-019 -18.790 -18.790 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.069e-032 - [14C]H4 4.069e-032 4.076e-032 -31.390 -31.390 0.001 (0) -[14C](4) 1.649e-017 - H[14C]O3- 1.332e-017 1.218e-017 -16.876 -16.914 -0.039 (0) - [14C]O2 2.771e-018 2.776e-018 -17.557 -17.557 0.001 (0) - CaH[14C]O3+ 2.812e-019 2.580e-019 -18.551 -18.588 -0.037 (0) - H[14C][18O]O2- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) - H[14C]O2[18O]- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) - Ca[14C]O3 1.542e-020 1.544e-020 -19.812 -19.811 0.001 (0) - [14C]O[18O] 1.152e-020 1.154e-020 -19.938 -19.938 0.001 (0) - [14C]O3-2 7.908e-021 5.540e-021 -20.102 -20.256 -0.155 (0) - CaH[14C]O2[18O]+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) - CaH[14C][18O]O2+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) - Ca[14C]O2[18O] 9.228e-023 9.243e-023 -22.035 -22.034 0.001 (0) - H[14C][18O]2O- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) - H[14C][18O]O[18O]- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) - H[14C]O[18O]2- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) - [14C]O2[18O]-2 4.734e-023 3.316e-023 -22.325 -22.479 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.369 -69.368 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.370 -72.369 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 - [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 - [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] - [18O]2(g) -70.08 -72.37 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.62 -14.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.76 -9.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.55 -6.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.45 -11.76 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.97 -16.83 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.08 -66.97 -2.89 O2 - O[18O](g) -66.78 -69.67 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 80. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 79. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.6500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.29e-018 1.29e-018 2.57e-015 - Ca[14C]O2[18O](s) 7.92e-021 7.92e-021 1.58e-017 - Ca[14C]O[18O]2(s) 1.63e-023 1.63e-023 3.25e-020 - Ca[14C][18O]3(s) 1.11e-026 1.01e-026 2.23e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9861 permil - R(13C) 1.11642e-002 -1.4351 permil - R(14C) 2.60066e-015 0.22117 pmc - R(18O) H2O(l) 1.99520e-003 -4.9876 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10843e-002 -8.5814 permil - R(14C) CO2(aq) 2.56354e-015 0.21801 pmc - R(18O) CO2(aq) 2.07916e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9876 permil - R(13C) HCO3- 1.11807e-002 0.043839 permil - R(14C) HCO3- 2.60834e-015 0.22182 pmc - R(18O) CO3-2 1.99520e-003 -4.9876 permil - R(13C) CO3-2 1.11646e-002 -1.3913 permil - R(14C) CO3-2 2.60086e-015 0.22118 pmc - R(13C) CH4(aq) 1.10843e-002 -8.5814 permil - R(14C) CH4(aq) 2.56354e-015 0.21801 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12028e-002 2.0246 permil - R(14C) Calcite 2.61868e-015 0.2227 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.537e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.519e-017 1.514e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.209 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.559e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.442e-017 - CH4 1.442e-017 1.444e-017 -16.841 -16.840 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.913e-013 - H2 1.956e-013 1.960e-013 -12.709 -12.708 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.967 -66.966 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.366 -69.365 0.001 (0) -[13C](-4) 1.598e-019 - [13C]H4 1.598e-019 1.600e-019 -18.796 -18.796 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.695e-032 - [14C]H4 3.695e-032 3.702e-032 -31.432 -31.432 0.001 (0) -[14C](4) 1.519e-017 - H[14C]O3- 1.227e-017 1.122e-017 -16.911 -16.950 -0.039 (0) - [14C]O2 2.553e-018 2.557e-018 -17.593 -17.592 0.001 (0) - CaH[14C]O3+ 2.591e-019 2.376e-019 -18.587 -18.624 -0.037 (0) - H[14C][18O]O2- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) - H[14C]O[18O]O- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) - H[14C]O2[18O]- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) - Ca[14C]O3 1.420e-020 1.423e-020 -19.848 -19.847 0.001 (0) - [14C]O[18O] 1.062e-020 1.063e-020 -19.974 -19.973 0.001 (0) - [14C]O3-2 7.285e-021 5.104e-021 -20.138 -20.292 -0.155 (0) - CaH[14C]O2[18O]+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) - CaH[14C][18O]O2+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) - CaH[14C]O[18O]O+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) - Ca[14C]O2[18O] 8.501e-023 8.515e-023 -22.071 -22.070 0.001 (0) - H[14C][18O]O[18O]- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) - H[14C]O[18O]2- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) - H[14C][18O]2O- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) - [14C]O2[18O]-2 4.361e-023 3.055e-023 -22.360 -22.515 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.366 -69.365 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.367 -72.366 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.94 -18.80 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -28.57 -31.43 -2.86 [14C]H4 - [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 - [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] - [18O]2(g) -70.08 -72.37 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.65 -14.50 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.80 -9.10 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.59 -6.40 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.49 -11.80 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.98 -16.84 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.07 -66.97 -2.89 O2 - O[18O](g) -66.77 -69.67 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 81. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 80. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.7000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.19e-018 1.19e-018 2.37e-015 - Ca[14C]O2[18O](s) 7.30e-021 7.30e-021 1.46e-017 - Ca[14C]O[18O]2(s) 1.50e-023 1.50e-023 3.00e-020 - Ca[14C][18O]3(s) 1.03e-026 9.25e-027 2.05e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.986 permil - R(13C) 1.11642e-002 -1.4314 permil - R(14C) 2.39580e-015 0.20374 pmc - R(18O) H2O(l) 1.99520e-003 -4.9875 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10843e-002 -8.5777 permil - R(14C) CO2(aq) 2.36160e-015 0.20084 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9875 permil - R(13C) HCO3- 1.11807e-002 0.047547 permil - R(14C) HCO3- 2.40287e-015 0.20435 pmc - R(18O) CO3-2 1.99520e-003 -4.9875 permil - R(13C) CO3-2 1.11647e-002 -1.3876 permil - R(14C) CO3-2 2.39598e-015 0.20376 pmc - R(13C) CH4(aq) 1.10843e-002 -8.5777 permil - R(14C) CH4(aq) 2.36160e-015 0.20084 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12029e-002 2.0283 permil - R(14C) Calcite 2.41240e-015 0.20516 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6707e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.399e-017 1.395e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.201 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.577e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.254e-017 - CH4 1.254e-017 1.256e-017 -16.902 -16.901 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.779e-013 - H2 1.889e-013 1.892e-013 -12.724 -12.723 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.937 -66.936 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.335 -69.335 0.001 (0) -[13C](-4) 1.390e-019 - [13C]H4 1.390e-019 1.392e-019 -18.857 -18.856 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.961e-032 - [14C]H4 2.961e-032 2.966e-032 -31.529 -31.528 0.001 (0) -[14C](4) 1.399e-017 - H[14C]O3- 1.130e-017 1.034e-017 -16.947 -16.985 -0.039 (0) - [14C]O2 2.352e-018 2.356e-018 -17.629 -17.628 0.001 (0) - CaH[14C]O3+ 2.387e-019 2.189e-019 -18.622 -18.660 -0.037 (0) - H[14C][18O]O2- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) - H[14C]O[18O]O- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) - H[14C]O2[18O]- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) - Ca[14C]O3 1.308e-020 1.310e-020 -19.883 -19.883 0.001 (0) - [14C]O[18O] 9.779e-021 9.795e-021 -20.010 -20.009 0.001 (0) - [14C]O3-2 6.711e-021 4.702e-021 -20.173 -20.328 -0.155 (0) - CaH[14C]O2[18O]+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) - CaH[14C][18O]O2+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) - CaH[14C]O[18O]O+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) - Ca[14C]O2[18O] 7.831e-023 7.844e-023 -22.106 -22.105 0.001 (0) - H[14C]O[18O]2- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) - H[14C][18O]2O- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) - H[14C][18O]O[18O]- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) - [14C]O2[18O]-2 4.017e-023 2.814e-023 -22.396 -22.551 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.335 -69.335 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.337 -72.336 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -28.67 -31.53 -2.86 [14C]H4 - [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 - [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] - [18O]2(g) -70.05 -72.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.69 -14.53 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.84 -9.13 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.63 -6.43 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.52 -11.83 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.94 -2.89 O2 - O[18O](g) -66.74 -69.64 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 82. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 81. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.7500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.09e-018 1.09e-018 2.18e-015 - Ca[14C]O2[18O](s) 6.73e-021 6.73e-021 1.35e-017 - Ca[14C]O[18O]2(s) 1.38e-023 1.38e-023 2.76e-020 - Ca[14C][18O]3(s) 9.45e-027 8.45e-027 1.89e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9858 permil - R(13C) 1.11642e-002 -1.428 permil - R(14C) 2.20708e-015 0.18769 pmc - R(18O) H2O(l) 1.99520e-003 -4.9873 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.021 permil - R(13C) CO2(aq) 1.10843e-002 -8.5743 permil - R(14C) CO2(aq) 2.17557e-015 0.18502 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9873 permil - R(13C) HCO3- 1.11808e-002 0.050964 permil - R(14C) HCO3- 2.21359e-015 0.18825 pmc - R(18O) CO3-2 1.99520e-003 -4.9873 permil - R(13C) CO3-2 1.11647e-002 -1.3842 permil - R(14C) CO3-2 2.20725e-015 0.18771 pmc - R(13C) CH4(aq) 1.10843e-002 -8.5743 permil - R(14C) CH4(aq) 2.17557e-015 0.18502 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12029e-002 2.0317 permil - R(14C) Calcite 2.22237e-015 0.189 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.6597e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7054e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.289e-017 1.285e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.198 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.592e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.170e-017 - CH4 1.170e-017 1.172e-017 -16.932 -16.931 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.714e-013 - H2 1.857e-013 1.860e-013 -12.731 -12.730 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.922 -66.921 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 (0) -[13C](-4) 1.297e-019 - [13C]H4 1.297e-019 1.299e-019 -18.887 -18.886 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.546e-032 - [14C]H4 2.546e-032 2.550e-032 -31.594 -31.593 0.001 (0) -[14C](4) 1.289e-017 - H[14C]O3- 1.041e-017 9.525e-018 -16.982 -17.021 -0.039 (0) - [14C]O2 2.166e-018 2.170e-018 -17.664 -17.664 0.001 (0) - CaH[14C]O3+ 2.199e-019 2.017e-019 -18.658 -18.695 -0.037 (0) - H[14C][18O]O2- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) - H[14C]O[18O]O- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) - H[14C]O2[18O]- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) - Ca[14C]O3 1.205e-020 1.207e-020 -19.919 -19.918 0.001 (0) - [14C]O[18O] 9.009e-021 9.023e-021 -20.045 -20.045 0.001 (0) - [14C]O3-2 6.183e-021 4.331e-021 -20.209 -20.363 -0.155 (0) - CaH[14C]O2[18O]+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) - CaH[14C][18O]O2+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) - Ca[14C]O2[18O] 7.214e-023 7.226e-023 -22.142 -22.141 0.001 (0) - H[14C][18O]2O- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) - H[14C][18O]O[18O]- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) - H[14C]O[18O]2- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) - [14C]O2[18O]-2 3.701e-023 2.593e-023 -22.432 -22.586 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.322 -72.321 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.03 -18.89 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -28.73 -31.59 -2.86 [14C]H4 - [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 - [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] - [18O]2(g) -70.03 -72.32 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.72 -14.57 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.87 -9.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.66 -6.47 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.56 -11.87 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.07 -16.93 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.03 -66.92 -2.89 O2 - O[18O](g) -66.73 -69.62 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 83. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 82. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.8000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.01e-018 1.01e-018 2.01e-015 - Ca[14C]O2[18O](s) 6.20e-021 6.20e-021 1.24e-017 - Ca[14C]O[18O]2(s) 1.27e-023 1.27e-023 2.54e-020 - Ca[14C][18O]3(s) 8.70e-027 7.70e-027 1.74e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9857 permil - R(13C) 1.11643e-002 -1.4248 permil - R(14C) 2.03322e-015 0.17291 pmc - R(18O) H2O(l) 1.99520e-003 -4.9872 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10844e-002 -8.5712 permil - R(14C) CO2(aq) 2.00420e-015 0.17044 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9872 permil - R(13C) HCO3- 1.11808e-002 0.054114 permil - R(14C) HCO3- 2.03922e-015 0.17342 pmc - R(18O) CO3-2 1.99520e-003 -4.9872 permil - R(13C) CO3-2 1.11648e-002 -1.3811 permil - R(14C) CO3-2 2.03338e-015 0.17292 pmc - R(13C) CH4(aq) 1.10844e-002 -8.5712 permil - R(14C) CH4(aq) 2.00420e-015 0.17044 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12030e-002 2.0349 permil - R(14C) Calcite 2.04731e-015 0.17411 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6598e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.187e-017 1.184e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.201 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.613e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.247e-017 - CH4 1.247e-017 1.249e-017 -16.904 -16.903 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.774e-013 - H2 1.887e-013 1.890e-013 -12.724 -12.724 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.935 -66.935 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.334 -69.334 0.001 (0) -[13C](-4) 1.383e-019 - [13C]H4 1.383e-019 1.385e-019 -18.859 -18.859 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.500e-032 - [14C]H4 2.500e-032 2.504e-032 -31.602 -31.601 0.001 (0) -[14C](4) 1.187e-017 - H[14C]O3- 9.591e-018 8.775e-018 -17.018 -17.057 -0.039 (0) - [14C]O2 1.996e-018 1.999e-018 -17.700 -17.699 0.001 (0) - CaH[14C]O3+ 2.025e-019 1.858e-019 -18.693 -18.731 -0.037 (0) - H[14C][18O]O2- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) - H[14C]O[18O]O- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) - H[14C]O2[18O]- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) - Ca[14C]O3 1.110e-020 1.112e-020 -19.955 -19.954 0.001 (0) - [14C]O[18O] 8.299e-021 8.313e-021 -20.081 -20.080 0.001 (0) - [14C]O3-2 5.696e-021 3.990e-021 -20.244 -20.399 -0.155 (0) - CaH[14C]O2[18O]+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) - CaH[14C][18O]O2+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) - CaH[14C]O[18O]O+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) - Ca[14C]O2[18O] 6.646e-023 6.657e-023 -22.177 -22.177 0.001 (0) - H[14C][18O]O[18O]- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) - H[14C]O[18O]2- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) - H[14C][18O]2O- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) - [14C]O2[18O]-2 3.409e-023 2.388e-023 -22.467 -22.622 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.334 -69.334 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.335 -72.335 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -28.74 -31.60 -2.86 [14C]H4 - [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 - [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.76 -14.60 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.91 -9.20 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.70 -6.50 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.59 -11.90 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 84. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 83. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.8500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 9.27e-019 9.27e-019 1.85e-015 - Ca[14C]O2[18O](s) 5.71e-021 5.71e-021 1.14e-017 - Ca[14C]O[18O]2(s) 1.17e-023 1.17e-023 2.34e-020 - Ca[14C][18O]3(s) 8.02e-027 7.02e-027 1.60e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9855 permil - R(13C) 1.11643e-002 -1.4219 permil - R(14C) 1.87306e-015 0.15929 pmc - R(18O) H2O(l) 1.99520e-003 -4.9871 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10844e-002 -8.5683 permil - R(14C) CO2(aq) 1.84632e-015 0.15702 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9871 permil - R(13C) HCO3- 1.11808e-002 0.057015 permil - R(14C) HCO3- 1.87859e-015 0.15976 pmc - R(18O) CO3-2 1.99520e-003 -4.9871 permil - R(13C) CO3-2 1.11648e-002 -1.3782 permil - R(14C) CO3-2 1.87320e-015 0.1593 pmc - R(13C) CH4(aq) 1.10844e-002 -8.5683 permil - R(14C) CH4(aq) 1.84632e-015 0.15702 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.12030e-002 2.0378 permil - R(14C) Calcite 1.88604e-015 0.16039 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6337e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.094e-017 1.091e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.241 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.619e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.590e-017 - CH4 2.590e-017 2.594e-017 -16.587 -16.586 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.530e-013 - H2 2.265e-013 2.269e-013 -12.645 -12.644 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.094 -67.093 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.493 -69.492 0.001 (0) -[13C](-4) 2.871e-019 - [13C]H4 2.871e-019 2.876e-019 -18.542 -18.541 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.782e-032 - [14C]H4 4.782e-032 4.790e-032 -31.320 -31.320 0.001 (0) -[14C](4) 1.094e-017 - H[14C]O3- 8.836e-018 8.084e-018 -17.054 -17.092 -0.039 (0) - [14C]O2 1.839e-018 1.842e-018 -17.736 -17.735 0.001 (0) - CaH[14C]O3+ 1.866e-019 1.712e-019 -18.729 -18.767 -0.037 (0) - H[14C][18O]O2- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) - H[14C]O[18O]O- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) - H[14C]O2[18O]- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) - Ca[14C]O3 1.023e-020 1.025e-020 -19.990 -19.989 0.001 (0) - [14C]O[18O] 7.645e-021 7.658e-021 -20.117 -20.116 0.001 (0) - [14C]O3-2 5.247e-021 3.676e-021 -20.280 -20.435 -0.155 (0) - CaH[14C]O2[18O]+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) - CaH[14C][18O]O2+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) - CaH[14C]O[18O]O+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) - Ca[14C]O2[18O] 6.122e-023 6.132e-023 -22.213 -22.212 0.001 (0) - H[14C]O[18O]2- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) - H[14C][18O]2O- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) - H[14C][18O]O[18O]- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) - [14C]O2[18O]-2 3.141e-023 2.200e-023 -22.503 -22.658 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.493 -69.492 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.494 -72.493 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.68 -18.54 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -28.46 -31.32 -2.86 [14C]H4 - [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 - [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] - [18O]2(g) -70.20 -72.49 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.80 -14.64 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.94 -9.24 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.73 -6.54 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.63 -11.94 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.73 -16.59 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.20 -67.09 -2.89 O2 - O[18O](g) -66.90 -69.79 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 85. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 84. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.9000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 8.54e-019 8.54e-019 1.71e-015 - Ca[14C]O2[18O](s) 5.26e-021 5.26e-021 1.05e-017 - Ca[14C]O[18O]2(s) 1.08e-023 1.08e-023 2.16e-020 - Ca[14C][18O]3(s) 7.38e-027 6.38e-027 1.48e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9854 permil - R(13C) 1.11643e-002 -1.4192 permil - R(14C) 1.72551e-015 0.14674 pmc - R(18O) H2O(l) 1.99520e-003 -4.9869 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10844e-002 -8.5657 permil - R(14C) CO2(aq) 1.70089e-015 0.14465 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9869 permil - R(13C) HCO3- 1.11809e-002 0.059689 permil - R(14C) HCO3- 1.73061e-015 0.14717 pmc - R(18O) CO3-2 1.99520e-003 -4.9869 permil - R(13C) CO3-2 1.11648e-002 -1.3755 permil - R(14C) CO3-2 1.72565e-015 0.14675 pmc - R(13C) CH4(aq) 1.10844e-002 -8.5657 permil - R(14C) CH4(aq) 1.70089e-015 0.14465 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12030e-002 2.0405 permil - R(14C) Calcite 1.73747e-015 0.14776 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6709e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.008e-017 1.005e-017 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.204 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.639e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.315e-017 - CH4 1.315e-017 1.318e-017 -16.881 -16.880 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.824e-013 - H2 1.912e-013 1.915e-013 -12.718 -12.718 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.947 -66.946 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.346 -69.345 0.001 (0) -[13C](-4) 1.458e-019 - [13C]H4 1.458e-019 1.461e-019 -18.836 -18.835 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.238e-032 - [14C]H4 2.238e-032 2.241e-032 -31.650 -31.650 0.001 (0) -[14C](4) 1.008e-017 - H[14C]O3- 8.140e-018 7.447e-018 -17.089 -17.128 -0.039 (0) - [14C]O2 1.694e-018 1.697e-018 -17.771 -17.770 0.001 (0) - CaH[14C]O3+ 1.719e-019 1.577e-019 -18.765 -18.802 -0.037 (0) - H[14C][18O]O2- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) - H[14C]O[18O]O- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) - H[14C]O2[18O]- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) - Ca[14C]O3 9.423e-021 9.438e-021 -20.026 -20.025 0.001 (0) - [14C]O[18O] 7.043e-021 7.055e-021 -20.152 -20.152 0.001 (0) - [14C]O3-2 4.834e-021 3.386e-021 -20.316 -20.470 -0.155 (0) - CaH[14C]O2[18O]+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) - CaH[14C][18O]O2+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) - CaH[14C]O[18O]O+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) - Ca[14C]O2[18O] 5.640e-023 5.649e-023 -22.249 -22.248 0.001 (0) - H[14C][18O]2O- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) - H[14C][18O]O[18O]- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) - H[14C]O[18O]2- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) - [14C]O2[18O]-2 2.893e-023 2.027e-023 -22.539 -22.693 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.346 -69.345 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.347 -72.346 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 - [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 - [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] - [18O]2(g) -70.06 -72.35 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.83 -14.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.98 -9.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.77 -6.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.67 -11.98 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.02 -16.88 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.05 -66.95 -2.89 O2 - O[18O](g) -66.75 -69.65 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 86. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 85. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3.9500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 7.87e-019 7.87e-019 1.57e-015 - Ca[14C]O2[18O](s) 4.84e-021 4.84e-021 9.69e-018 - Ca[14C]O[18O]2(s) 9.94e-024 9.94e-024 1.99e-020 - Ca[14C][18O]3(s) 6.80e-027 5.80e-027 1.36e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9853 permil - R(13C) 1.11644e-002 -1.4168 permil - R(14C) 1.58959e-015 0.13518 pmc - R(18O) H2O(l) 1.99520e-003 -4.9868 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10845e-002 -8.5632 permil - R(14C) CO2(aq) 1.56690e-015 0.13325 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9868 permil - R(13C) HCO3- 1.11809e-002 0.062153 permil - R(14C) HCO3- 1.59429e-015 0.13558 pmc - R(18O) CO3-2 1.99520e-003 -4.9868 permil - R(13C) CO3-2 1.11648e-002 -1.373 permil - R(14C) CO3-2 1.58971e-015 0.13519 pmc - R(13C) CH4(aq) 1.10845e-002 -8.5632 permil - R(14C) CH4(aq) 1.56690e-015 0.13325 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12030e-002 2.0429 permil - R(14C) Calcite 1.60061e-015 0.13612 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.605e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 9.283e-018 9.256e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.219 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.637e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.749e-017 - CH4 1.749e-017 1.751e-017 -16.757 -16.757 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.106e-013 - H2 2.053e-013 2.056e-013 -12.688 -12.687 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.009 -67.008 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.408 -69.407 0.001 (0) -[13C](-4) 1.938e-019 - [13C]H4 1.938e-019 1.941e-019 -18.713 -18.712 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.740e-032 - [14C]H4 2.740e-032 2.744e-032 -31.562 -31.562 0.001 (0) -[14C](4) 9.283e-018 - H[14C]O3- 7.499e-018 6.860e-018 -17.125 -17.164 -0.039 (0) - [14C]O2 1.560e-018 1.563e-018 -17.807 -17.806 0.001 (0) - CaH[14C]O3+ 1.583e-019 1.453e-019 -18.800 -18.838 -0.037 (0) - H[14C][18O]O2- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) - H[14C]O[18O]O- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) - H[14C]O2[18O]- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) - Ca[14C]O3 8.681e-021 8.695e-021 -20.061 -20.061 0.001 (0) - [14C]O[18O] 6.488e-021 6.499e-021 -20.188 -20.187 0.001 (0) - [14C]O3-2 4.453e-021 3.120e-021 -20.351 -20.506 -0.155 (0) - CaH[14C]O2[18O]+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) - CaH[14C][18O]O2+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) - CaH[14C]O[18O]O+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) - Ca[14C]O2[18O] 5.196e-023 5.204e-023 -22.284 -22.284 0.001 (0) - H[14C][18O]O[18O]- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) - H[14C]O[18O]2- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) - H[14C][18O]2O- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) - [14C]O2[18O]-2 2.665e-023 1.867e-023 -22.574 -22.729 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.408 -69.407 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.409 -72.408 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.85 -18.71 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -28.70 -31.56 -2.86 [14C]H4 - [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 - [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] - [18O]2(g) -70.12 -72.41 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.87 -14.71 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.01 -9.31 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.80 -6.61 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.70 -12.01 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.90 -16.76 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.54 -12.69 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.12 -67.01 -2.89 O2 - O[18O](g) -66.82 -69.71 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 87. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 86. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 7.25e-019 7.25e-019 1.45e-015 - Ca[14C]O2[18O](s) 4.46e-021 4.46e-021 8.92e-018 - Ca[14C]O[18O]2(s) 9.16e-024 9.16e-024 1.83e-020 - Ca[14C][18O]3(s) 6.27e-027 5.27e-027 1.25e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9851 permil - R(13C) 1.11644e-002 -1.4145 permil - R(14C) 1.46437e-015 0.12453 pmc - R(18O) H2O(l) 1.99520e-003 -4.9866 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10845e-002 -8.561 permil - R(14C) CO2(aq) 1.44347e-015 0.12276 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9866 permil - R(13C) HCO3- 1.11809e-002 0.064424 permil - R(14C) HCO3- 1.46870e-015 0.1249 pmc - R(18O) CO3-2 1.99520e-003 -4.9866 permil - R(13C) CO3-2 1.11649e-002 -1.3708 permil - R(14C) CO3-2 1.46449e-015 0.12454 pmc - R(13C) CH4(aq) 1.10845e-002 -8.561 permil - R(14C) CH4(aq) 1.44347e-015 0.12276 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.0452 permil - R(14C) Calcite 1.47452e-015 0.1254 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6857e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 8.552e-018 8.527e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.200 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.638e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.228e-017 - CH4 1.228e-017 1.230e-017 -16.911 -16.910 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.759e-013 - H2 1.880e-013 1.883e-013 -12.726 -12.725 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.932 -66.931 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.331 -69.330 0.001 (0) -[13C](-4) 1.361e-019 - [13C]H4 1.361e-019 1.364e-019 -18.866 -18.865 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.773e-032 - [14C]H4 1.773e-032 1.776e-032 -31.751 -31.751 0.001 (0) -[14C](4) 8.552e-018 - H[14C]O3- 6.908e-018 6.320e-018 -17.161 -17.199 -0.039 (0) - [14C]O2 1.437e-018 1.440e-018 -17.842 -17.842 0.001 (0) - CaH[14C]O3+ 1.459e-019 1.338e-019 -18.836 -18.874 -0.037 (0) - H[14C][18O]O2- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) - H[14C]O[18O]O- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) - H[14C]O2[18O]- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) - Ca[14C]O3 7.997e-021 8.010e-021 -20.097 -20.096 0.001 (0) - [14C]O[18O] 5.977e-021 5.987e-021 -20.224 -20.223 0.001 (0) - [14C]O3-2 4.102e-021 2.874e-021 -20.387 -20.542 -0.155 (0) - CaH[14C]O2[18O]+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) - CaH[14C][18O]O2+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) - CaH[14C]O[18O]O+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) - Ca[14C]O2[18O] 4.787e-023 4.794e-023 -22.320 -22.319 0.001 (0) - H[14C]O[18O]2- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) - H[14C][18O]2O- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) - H[14C][18O]O[18O]- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) - [14C]O2[18O]-2 2.455e-023 1.720e-023 -22.610 -22.764 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.331 -69.330 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.332 -72.331 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.01 -18.87 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -28.89 -31.75 -2.86 [14C]H4 - [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 - [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] - [18O]2(g) -70.04 -72.33 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.90 -14.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.05 -9.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.84 -6.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.74 -12.05 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.05 -16.91 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.93 -2.89 O2 - O[18O](g) -66.74 -69.63 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 88. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 87. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.0500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 6.68e-019 6.68e-019 1.34e-015 - Ca[14C]O2[18O](s) 4.11e-021 4.11e-021 8.22e-018 - Ca[14C]O[18O]2(s) 8.44e-024 8.44e-024 1.69e-020 - Ca[14C][18O]3(s) 5.77e-027 4.77e-027 1.15e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.985 permil - R(13C) 1.11644e-002 -1.4124 permil - R(14C) 1.34902e-015 0.11472 pmc - R(18O) H2O(l) 1.99520e-003 -4.9865 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10845e-002 -8.5589 permil - R(14C) CO2(aq) 1.32977e-015 0.11309 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9865 permil - R(13C) HCO3- 1.11809e-002 0.066516 permil - R(14C) HCO3- 1.35301e-015 0.11506 pmc - R(18O) CO3-2 1.99520e-003 -4.9865 permil - R(13C) CO3-2 1.11649e-002 -1.3687 permil - R(14C) CO3-2 1.34913e-015 0.11473 pmc - R(13C) CH4(aq) 1.10845e-002 -8.5589 permil - R(14C) CH4(aq) 1.32977e-015 0.11309 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.0473 permil - R(14C) Calcite 1.35837e-015 0.11552 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6437e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 7.878e-018 7.855e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.179 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.638e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 8.342e-018 - CH4 8.342e-018 8.356e-018 -17.079 -17.078 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.413e-013 - H2 1.706e-013 1.709e-013 -12.768 -12.767 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.848 -66.847 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.247 -69.246 0.001 (0) -[13C](-4) 9.247e-020 - [13C]H4 9.247e-020 9.262e-020 -19.034 -19.033 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.109e-032 - [14C]H4 1.109e-032 1.111e-032 -31.955 -31.954 0.001 (0) -[14C](4) 7.878e-018 - H[14C]O3- 6.364e-018 5.822e-018 -17.196 -17.235 -0.039 (0) - [14C]O2 1.324e-018 1.326e-018 -17.878 -17.877 0.001 (0) - CaH[14C]O3+ 1.344e-019 1.233e-019 -18.872 -18.909 -0.037 (0) - H[14C][18O]O2- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) - H[14C]O[18O]O- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) - H[14C]O2[18O]- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) - Ca[14C]O3 7.367e-021 7.379e-021 -20.133 -20.132 0.001 (0) - [14C]O[18O] 5.506e-021 5.515e-021 -20.259 -20.258 0.001 (0) - [14C]O3-2 3.779e-021 2.647e-021 -20.423 -20.577 -0.155 (0) - CaH[14C]O2[18O]+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) - CaH[14C][18O]O2+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) - CaH[14C]O[18O]O+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) - Ca[14C]O2[18O] 4.410e-023 4.417e-023 -22.356 -22.355 0.001 (0) - H[14C][18O]2O- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) - H[14C][18O]O[18O]- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) - H[14C]O[18O]2- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) - [14C]O2[18O]-2 2.262e-023 1.585e-023 -22.646 -22.800 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.247 -69.246 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.248 -72.247 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.17 -19.03 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 - [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 - [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] - [18O]2(g) -69.96 -72.25 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.94 -14.78 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.09 -9.38 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.87 -6.68 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.77 -12.08 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.22 -17.08 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.62 -12.77 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.95 -66.85 -2.89 O2 - O[18O](g) -66.65 -69.55 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 89. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 88. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.1000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 6.15e-019 6.15e-019 1.23e-015 - Ca[14C]O2[18O](s) 3.79e-021 3.79e-021 7.57e-018 - Ca[14C]O[18O]2(s) 7.77e-024 7.77e-024 1.55e-020 - Ca[14C][18O]3(s) 5.32e-027 4.32e-027 1.06e-023 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9848 permil - R(13C) 1.11644e-002 -1.4105 permil - R(14C) 1.24276e-015 0.10569 pmc - R(18O) H2O(l) 1.99520e-003 -4.9864 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10845e-002 -8.557 permil - R(14C) CO2(aq) 1.22502e-015 0.10418 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9864 permil - R(13C) HCO3- 1.11810e-002 0.068444 permil - R(14C) HCO3- 1.24643e-015 0.106 pmc - R(18O) CO3-2 1.99520e-003 -4.9864 permil - R(13C) CO3-2 1.11649e-002 -1.3667 permil - R(14C) CO3-2 1.24285e-015 0.10569 pmc - R(13C) CH4(aq) 1.10845e-002 -8.557 permil - R(14C) CH4(aq) 1.22502e-015 0.10418 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.0492 permil - R(14C) Calcite 1.25137e-015 0.10642 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5926e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 7.257e-018 7.236e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.176 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.635e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.929e-018 - CH4 7.929e-018 7.942e-018 -17.101 -17.100 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.369e-013 - H2 1.685e-013 1.688e-013 -12.773 -12.773 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.837 -66.836 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.236 -69.235 0.001 (0) -[13C](-4) 8.788e-020 - [13C]H4 8.788e-020 8.803e-020 -19.056 -19.055 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.713e-033 - [14C]H4 9.713e-033 9.729e-033 -32.013 -32.012 0.001 (0) -[14C](4) 7.257e-018 - H[14C]O3- 5.862e-018 5.363e-018 -17.232 -17.271 -0.039 (0) - [14C]O2 1.220e-018 1.222e-018 -17.914 -17.913 0.001 (0) - CaH[14C]O3+ 1.238e-019 1.136e-019 -18.907 -18.945 -0.037 (0) - H[14C][18O]O2- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) - H[14C]O[18O]O- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) - H[14C]O2[18O]- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) - Ca[14C]O3 6.787e-021 6.798e-021 -20.168 -20.168 0.001 (0) - [14C]O[18O] 5.073e-021 5.081e-021 -20.295 -20.294 0.001 (0) - [14C]O3-2 3.481e-021 2.439e-021 -20.458 -20.613 -0.155 (0) - CaH[14C]O2[18O]+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) - CaH[14C][18O]O2+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) - CaH[14C]O[18O]O+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) - Ca[14C]O2[18O] 4.062e-023 4.069e-023 -22.391 -22.391 0.001 (0) - H[14C][18O]O[18O]- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) - H[14C]O[18O]2- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) - H[14C][18O]2O- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) - [14C]O2[18O]-2 2.084e-023 1.460e-023 -22.681 -22.836 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.236 -69.235 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.237 -72.236 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.20 -19.06 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -29.15 -32.01 -2.86 [14C]H4 - [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 - [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] - [18O]2(g) -69.95 -72.24 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.97 -14.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.12 -9.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.91 -6.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.81 -12.12 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.24 -17.10 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.62 -12.77 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.94 -66.84 -2.89 O2 - O[18O](g) -66.64 -69.54 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 90. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 89. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.1500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 5.67e-019 5.67e-019 1.13e-015 - Ca[14C]O2[18O](s) 3.49e-021 3.49e-021 6.98e-018 - Ca[14C]O[18O]2(s) 7.16e-024 7.16e-024 1.43e-020 - Ca[14C][18O]3(s) 4.90e-027 3.90e-027 9.80e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9847 permil - R(13C) 1.11645e-002 -1.4087 permil - R(14C) 1.14486e-015 0.097362 pmc - R(18O) H2O(l) 1.99520e-003 -4.9862 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5552 permil - R(14C) CO2(aq) 1.12852e-015 0.095972 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9862 permil - R(13C) HCO3- 1.11810e-002 0.07022 permil - R(14C) HCO3- 1.14824e-015 0.097649 pmc - R(18O) CO3-2 1.99520e-003 -4.9862 permil - R(13C) CO3-2 1.11649e-002 -1.365 permil - R(14C) CO3-2 1.14495e-015 0.097369 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5552 permil - R(14C) CH4(aq) 1.12852e-015 0.095972 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.051 permil - R(14C) Calcite 1.15280e-015 0.098036 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6726e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 6.686e-018 6.666e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.170 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.623e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.013e-018 - CH4 7.013e-018 7.025e-018 -17.154 -17.153 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.268e-013 - H2 1.634e-013 1.637e-013 -12.787 -12.786 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.810 -66.810 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 (0) -[13C](-4) 7.774e-020 - [13C]H4 7.774e-020 7.787e-020 -19.109 -19.109 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.915e-033 - [14C]H4 7.915e-033 7.928e-033 -32.102 -32.101 0.001 (0) -[14C](4) 6.686e-018 - H[14C]O3- 5.401e-018 4.941e-018 -17.268 -17.306 -0.039 (0) - [14C]O2 1.124e-018 1.126e-018 -17.949 -17.949 0.001 (0) - CaH[14C]O3+ 1.140e-019 1.046e-019 -18.943 -18.980 -0.037 (0) - H[14C][18O]O2- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) - H[14C]O[18O]O- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) - H[14C]O2[18O]- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) - Ca[14C]O3 6.252e-021 6.262e-021 -20.204 -20.203 0.001 (0) - [14C]O[18O] 4.673e-021 4.681e-021 -20.330 -20.330 0.001 (0) - [14C]O3-2 3.207e-021 2.247e-021 -20.494 -20.648 -0.155 (0) - CaH[14C]O2[18O]+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) - CaH[14C][18O]O2+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) - CaH[14C]O[18O]O+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) - Ca[14C]O2[18O] 3.742e-023 3.748e-023 -22.427 -22.426 0.001 (0) - H[14C]O[18O]2- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) - H[14C][18O]2O- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) - H[14C][18O]O[18O]- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) - [14C]O2[18O]-2 1.920e-023 1.345e-023 -22.717 -22.871 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.210 -72.210 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.25 -19.11 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 - [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 - [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] - [18O]2(g) -69.92 -72.21 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.01 -14.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.16 -9.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.95 -6.75 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.84 -12.15 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.29 -17.15 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.64 -12.79 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.92 -66.81 -2.89 O2 - O[18O](g) -66.62 -69.51 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 91. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 90. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.2000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 5.22e-019 5.22e-019 1.04e-015 - Ca[14C]O2[18O](s) 3.21e-021 3.21e-021 6.43e-018 - Ca[14C]O[18O]2(s) 6.60e-024 6.60e-024 1.32e-020 - Ca[14C][18O]3(s) 4.51e-027 3.51e-027 9.03e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9846 permil - R(13C) 1.11645e-002 -1.4071 permil - R(14C) 1.05468e-015 0.089692 pmc - R(18O) H2O(l) 1.99520e-003 -4.9861 permil - R(18O) OH- 1.92124e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5536 permil - R(14C) CO2(aq) 1.03963e-015 0.088412 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9861 permil - R(13C) HCO3- 1.11810e-002 0.071857 permil - R(14C) HCO3- 1.05779e-015 0.089957 pmc - R(18O) CO3-2 1.99520e-003 -4.9861 permil - R(13C) CO3-2 1.11650e-002 -1.3633 permil - R(14C) CO3-2 1.05476e-015 0.089699 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5536 permil - R(14C) CH4(aq) 1.03963e-015 0.088412 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.12031e-002 2.0527 permil - R(14C) Calcite 1.06199e-015 0.090314 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7188e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 6.159e-018 6.141e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.108 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.606e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.261e-018 - CH4 2.261e-018 2.264e-018 -17.646 -17.645 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.462e-013 - H2 1.231e-013 1.233e-013 -12.910 -12.909 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.564 -66.564 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.963 -68.963 0.001 (0) -[13C](-4) 2.506e-020 - [13C]H4 2.506e-020 2.510e-020 -19.601 -19.600 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.350e-033 - [14C]H4 2.350e-033 2.354e-033 -32.629 -32.628 0.001 (0) -[14C](4) 6.159e-018 - H[14C]O3- 4.975e-018 4.552e-018 -17.303 -17.342 -0.039 (0) - [14C]O2 1.035e-018 1.037e-018 -17.985 -17.984 0.001 (0) - CaH[14C]O3+ 1.051e-019 9.638e-020 -18.979 -19.016 -0.037 (0) - H[14C][18O]O2- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) - H[14C]O[18O]O- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) - H[14C]O2[18O]- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) - Ca[14C]O3 5.759e-021 5.769e-021 -20.240 -20.239 0.001 (0) - [14C]O[18O] 4.305e-021 4.312e-021 -20.366 -20.365 0.001 (0) - [14C]O3-2 2.955e-021 2.070e-021 -20.530 -20.684 -0.155 (0) - CaH[14C]O2[18O]+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) - CaH[14C][18O]O2+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) - CaH[14C]O[18O]O+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) - Ca[14C]O2[18O] 3.447e-023 3.453e-023 -22.463 -22.462 0.001 (0) - H[14C][18O]2O- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) - H[14C][18O]O[18O]- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) - H[14C]O[18O]2- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) - [14C]O2[18O]-2 1.768e-023 1.239e-023 -22.752 -22.907 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.963 -68.963 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.965 -71.964 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.74 -19.60 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -29.77 -32.63 -2.86 [14C]H4 - [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 - [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] - [18O]2(g) -69.67 -71.96 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.04 -14.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.19 -9.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.98 -6.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.88 -12.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.79 -17.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.67 -66.56 -2.89 O2 - O[18O](g) -66.37 -69.26 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 92. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 91. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.2500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.81e-019 4.81e-019 9.62e-016 - Ca[14C]O2[18O](s) 2.96e-021 2.96e-021 5.92e-018 - Ca[14C]O[18O]2(s) 6.08e-024 6.08e-024 1.22e-020 - Ca[14C][18O]3(s) 4.16e-027 3.16e-027 8.32e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9844 permil - R(13C) 1.11645e-002 -1.4056 permil - R(14C) 9.71599e-016 0.082627 pmc - R(18O) H2O(l) 1.99520e-003 -4.986 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5521 permil - R(14C) CO2(aq) 9.57732e-016 0.081448 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.986 permil - R(13C) HCO3- 1.11810e-002 0.073366 permil - R(14C) HCO3- 9.74469e-016 0.082871 pmc - R(18O) CO3-2 1.99520e-003 -4.986 permil - R(13C) CO3-2 1.11650e-002 -1.3618 permil - R(14C) CO3-2 9.71674e-016 0.082633 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5521 permil - R(14C) CH4(aq) 9.57732e-016 0.081448 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0542 permil - R(14C) Calcite 9.78333e-016 0.0832 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5282e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.992e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 5.674e-018 5.657e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.125 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.589e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.077e-018 - CH4 3.077e-018 3.082e-018 -17.512 -17.511 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.659e-013 - H2 1.330e-013 1.332e-013 -12.876 -12.876 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.631 -66.631 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.030 -69.030 0.001 (0) -[13C](-4) 3.410e-020 - [13C]H4 3.410e-020 3.416e-020 -19.467 -19.466 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.947e-033 - [14C]H4 2.947e-033 2.952e-033 -32.531 -32.530 0.001 (0) -[14C](4) 5.674e-018 - H[14C]O3- 4.583e-018 4.193e-018 -17.339 -17.377 -0.039 (0) - [14C]O2 9.537e-019 9.553e-019 -18.021 -18.020 0.001 (0) - CaH[14C]O3+ 9.679e-020 8.878e-020 -19.014 -19.052 -0.037 (0) - H[14C][18O]O2- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) - H[14C]O[18O]O- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) - H[14C]O2[18O]- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) - Ca[14C]O3 5.306e-021 5.315e-021 -20.275 -20.275 0.001 (0) - [14C]O[18O] 3.966e-021 3.972e-021 -20.402 -20.401 0.001 (0) - [14C]O3-2 2.722e-021 1.907e-021 -20.565 -20.720 -0.155 (0) - CaH[14C]O2[18O]+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) - CaH[14C][18O]O2+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) - Ca[14C]O2[18O] 3.176e-023 3.181e-023 -22.498 -22.497 0.001 (0) - H[14C][18O]O[18O]- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) - H[14C]O[18O]2- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) - H[14C][18O]2O- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) - [14C]O2[18O]-2 1.629e-023 1.141e-023 -22.788 -22.943 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.030 -69.030 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.031 -72.031 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.61 -19.47 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -29.67 -32.53 -2.86 [14C]H4 - [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 - [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] - [18O]2(g) -69.74 -72.03 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.08 -14.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.23 -9.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.02 -6.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.92 -12.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.65 -17.51 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.73 -12.88 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.74 -66.63 -2.89 O2 - O[18O](g) -66.44 -69.33 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 93. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 92. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.3000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.43e-019 4.43e-019 8.86e-016 - Ca[14C]O2[18O](s) 2.73e-021 2.73e-021 5.45e-018 - Ca[14C]O[18O]2(s) 5.60e-024 5.60e-024 1.12e-020 - Ca[14C][18O]3(s) 3.83e-027 2.83e-027 7.66e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9843 permil - R(13C) 1.11645e-002 -1.4042 permil - R(14C) 8.95064e-016 0.076118 pmc - R(18O) H2O(l) 1.99520e-003 -4.9858 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5507 permil - R(14C) CO2(aq) 8.82290e-016 0.075032 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9858 permil - R(13C) HCO3- 1.11810e-002 0.074756 permil - R(14C) HCO3- 8.97708e-016 0.076343 pmc - R(18O) CO3-2 1.99520e-003 -4.9858 permil - R(13C) CO3-2 1.11650e-002 -1.3604 permil - R(14C) CO3-2 8.95133e-016 0.076124 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5507 permil - R(14C) CH4(aq) 8.82290e-016 0.075032 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0556 permil - R(14C) Calcite 9.01268e-016 0.076646 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6671e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 5.227e-018 5.212e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.130 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.568e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.404e-018 - CH4 3.404e-018 3.409e-018 -17.468 -17.467 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.727e-013 - H2 1.364e-013 1.366e-013 -12.865 -12.865 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.653 -66.653 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.052 -69.052 0.001 (0) -[13C](-4) 3.773e-020 - [13C]H4 3.773e-020 3.779e-020 -19.423 -19.423 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.003e-033 - [14C]H4 3.003e-033 3.008e-033 -32.522 -32.522 0.001 (0) -[14C](4) 5.227e-018 - H[14C]O3- 4.222e-018 3.863e-018 -17.374 -17.413 -0.039 (0) - [14C]O2 8.786e-019 8.800e-019 -18.056 -18.056 0.001 (0) - CaH[14C]O3+ 8.916e-020 8.179e-020 -19.050 -19.087 -0.037 (0) - H[14C][18O]O2- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) - H[14C]O[18O]O- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) - H[14C]O2[18O]- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) - Ca[14C]O3 4.888e-021 4.896e-021 -20.311 -20.310 0.001 (0) - [14C]O[18O] 3.653e-021 3.659e-021 -20.437 -20.437 0.001 (0) - [14C]O3-2 2.507e-021 1.757e-021 -20.601 -20.755 -0.155 (0) - CaH[14C]O2[18O]+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) - CaH[14C][18O]O2+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) - Ca[14C]O2[18O] 2.926e-023 2.930e-023 -22.534 -22.533 0.001 (0) - H[14C]O[18O]2- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) - H[14C][18O]2O- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) - H[14C][18O]O[18O]- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) - [14C]O2[18O]-2 1.501e-023 1.051e-023 -22.824 -22.978 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.052 -69.052 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.053 -72.053 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.56 -19.42 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.66 -32.52 -2.86 [14C]H4 - [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 - [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] - [18O]2(g) -69.76 -72.05 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.12 -14.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.26 -9.56 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.05 -6.86 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.95 -12.26 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.61 -17.47 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.71 -12.86 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.76 -66.65 -2.89 O2 - O[18O](g) -66.46 -69.35 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 94. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 93. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.3500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 4.08e-019 4.08e-019 8.16e-016 - Ca[14C]O2[18O](s) 2.51e-021 2.51e-021 5.03e-018 - Ca[14C]O[18O]2(s) 5.16e-024 5.16e-024 1.03e-020 - Ca[14C][18O]3(s) 3.53e-027 2.53e-027 7.06e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9842 permil - R(13C) 1.11645e-002 -1.4029 permil - R(14C) 8.24558e-016 0.070122 pmc - R(18O) H2O(l) 1.99520e-003 -4.9857 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5495 permil - R(14C) CO2(aq) 8.12790e-016 0.069121 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9857 permil - R(13C) HCO3- 1.11811e-002 0.076037 permil - R(14C) HCO3- 8.26993e-016 0.070329 pmc - R(18O) CO3-2 1.99520e-003 -4.9857 permil - R(13C) CO3-2 1.11650e-002 -1.3592 permil - R(14C) CO3-2 8.24621e-016 0.070128 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5495 permil - R(14C) CH4(aq) 8.12790e-016 0.069121 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0568 permil - R(14C) Calcite 8.30273e-016 0.070608 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6557e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 4.815e-018 4.801e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.140 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.583e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.027e-018 - CH4 4.027e-018 4.034e-018 -17.395 -17.394 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.845e-013 - H2 1.422e-013 1.425e-013 -12.847 -12.846 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.690 -66.689 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.089 -69.088 0.001 (0) -[13C](-4) 4.464e-020 - [13C]H4 4.464e-020 4.472e-020 -19.350 -19.350 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.273e-033 - [14C]H4 3.273e-033 3.279e-033 -32.485 -32.484 0.001 (0) -[14C](4) 4.815e-018 - H[14C]O3- 3.890e-018 3.559e-018 -17.410 -17.449 -0.039 (0) - [14C]O2 8.094e-019 8.107e-019 -18.092 -18.091 0.001 (0) - CaH[14C]O3+ 8.214e-020 7.535e-020 -19.085 -19.123 -0.037 (0) - H[14C][18O]O2- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) - H[14C]O[18O]O- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) - H[14C]O2[18O]- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) - Ca[14C]O3 4.503e-021 4.510e-021 -20.347 -20.346 0.001 (0) - [14C]O[18O] 3.366e-021 3.371e-021 -20.473 -20.472 0.001 (0) - [14C]O3-2 2.310e-021 1.618e-021 -20.636 -20.791 -0.155 (0) - CaH[14C]O2[18O]+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) - CaH[14C][18O]O2+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) - CaH[14C]O[18O]O+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) - Ca[14C]O2[18O] 2.695e-023 2.700e-023 -22.569 -22.569 0.001 (0) - H[14C][18O]2O- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) - H[14C][18O]O[18O]- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) - H[14C]O[18O]2- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) - [14C]O2[18O]-2 1.383e-023 9.686e-024 -22.859 -23.014 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.089 -69.088 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.090 -72.089 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.49 -19.35 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.62 -32.48 -2.86 [14C]H4 - [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 - [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] - [18O]2(g) -69.80 -72.09 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.15 -15.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.30 -9.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.09 -6.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.99 -12.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.53 -17.39 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.70 -12.85 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.80 -66.69 -2.89 O2 - O[18O](g) -66.50 -69.39 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 95. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 94. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.4000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.76e-019 3.76e-019 7.52e-016 - Ca[14C]O2[18O](s) 2.31e-021 2.31e-021 4.63e-018 - Ca[14C]O[18O]2(s) 4.75e-024 4.75e-024 9.50e-021 - Ca[14C][18O]3(s) 3.25e-027 2.25e-027 6.50e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.984 permil - R(13C) 1.11645e-002 -1.4017 permil - R(14C) 7.59606e-016 0.064598 pmc - R(18O) H2O(l) 1.99520e-003 -4.9855 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10846e-002 -8.5483 permil - R(14C) CO2(aq) 7.48764e-016 0.063677 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9855 permil - R(13C) HCO3- 1.11811e-002 0.077217 permil - R(14C) HCO3- 7.61849e-016 0.064789 pmc - R(18O) CO3-2 1.99520e-003 -4.9855 permil - R(13C) CO3-2 1.11650e-002 -1.358 permil - R(14C) CO3-2 7.59664e-016 0.064603 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5483 permil - R(14C) CH4(aq) 7.48764e-016 0.063677 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.058 permil - R(14C) Calcite 7.64870e-016 0.065046 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7565e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.1316e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 4.436e-018 4.423e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.173 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.530e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.437e-018 - CH4 7.437e-018 7.449e-018 -17.129 -17.128 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.316e-013 - H2 1.658e-013 1.661e-013 -12.780 -12.780 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.823 -66.822 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 (0) -[13C](-4) 8.243e-020 - [13C]H4 8.243e-020 8.257e-020 -19.084 -19.083 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.568e-033 - [14C]H4 5.568e-033 5.577e-033 -32.254 -32.254 0.001 (0) -[14C](4) 4.436e-018 - H[14C]O3- 3.583e-018 3.278e-018 -17.446 -17.484 -0.039 (0) - [14C]O2 7.456e-019 7.468e-019 -18.127 -18.127 0.001 (0) - CaH[14C]O3+ 7.567e-020 6.941e-020 -19.121 -19.159 -0.037 (0) - H[14C][18O]O2- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) - H[14C]O[18O]O- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) - H[14C]O2[18O]- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) - Ca[14C]O3 4.148e-021 4.155e-021 -20.382 -20.381 0.001 (0) - [14C]O[18O] 3.100e-021 3.106e-021 -20.509 -20.508 0.001 (0) - [14C]O3-2 2.128e-021 1.491e-021 -20.672 -20.827 -0.155 (0) - CaH[14C]O2[18O]+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) - CaH[14C][18O]O2+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) - CaH[14C]O[18O]O+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) - Ca[14C]O2[18O] 2.483e-023 2.487e-023 -22.605 -22.604 0.001 (0) - H[14C][18O]O[18O]- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) - H[14C]O[18O]2- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) - H[14C][18O]2O- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) - [14C]O2[18O]-2 1.274e-023 8.923e-024 -22.895 -23.049 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.223 -72.222 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.39 -32.25 -2.86 [14C]H4 - [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 - [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] - [18O]2(g) -69.93 -72.22 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.19 -15.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.33 -9.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.12 -6.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.02 -12.33 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.27 -17.13 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.63 -12.78 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.93 -66.82 -2.89 O2 - O[18O](g) -66.63 -69.52 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 96. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 95. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.4500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.46e-019 3.46e-019 6.93e-016 - Ca[14C]O2[18O](s) 2.13e-021 2.13e-021 4.26e-018 - Ca[14C]O[18O]2(s) 4.38e-024 4.38e-024 8.75e-021 - Ca[14C][18O]3(s) 2.99e-027 1.99e-027 5.99e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9839 permil - R(13C) 1.11645e-002 -1.4007 permil - R(14C) 6.99770e-016 0.05951 pmc - R(18O) H2O(l) 1.99520e-003 -4.9854 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10846e-002 -8.5472 permil - R(14C) CO2(aq) 6.89782e-016 0.058661 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9854 permil - R(13C) HCO3- 1.11811e-002 0.078305 permil - R(14C) HCO3- 7.01837e-016 0.059686 pmc - R(18O) CO3-2 1.99520e-003 -4.9854 permil - R(13C) CO3-2 1.11650e-002 -1.3569 permil - R(14C) CO3-2 6.99824e-016 0.059515 pmc - R(13C) CH4(aq) 1.10846e-002 -8.5472 permil - R(14C) CH4(aq) 6.89782e-016 0.058661 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0591 permil - R(14C) Calcite 7.04620e-016 0.059922 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6153e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 4.087e-018 4.075e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.207 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.534e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.383e-017 - CH4 1.383e-017 1.385e-017 -16.859 -16.859 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.872e-013 - H2 1.936e-013 1.939e-013 -12.713 -12.712 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.958 -66.957 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.357 -69.356 0.001 (0) -[13C](-4) 1.533e-019 - [13C]H4 1.533e-019 1.535e-019 -18.815 -18.814 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.538e-033 - [14C]H4 9.538e-033 9.554e-033 -32.021 -32.020 0.001 (0) -[14C](4) 4.087e-018 - H[14C]O3- 3.301e-018 3.020e-018 -17.481 -17.520 -0.039 (0) - [14C]O2 6.869e-019 6.880e-019 -18.163 -18.162 0.001 (0) - CaH[14C]O3+ 6.971e-020 6.394e-020 -19.157 -19.194 -0.037 (0) - H[14C][18O]O2- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) - H[14C]O[18O]O- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) - H[14C]O2[18O]- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) - Ca[14C]O3 3.821e-021 3.828e-021 -20.418 -20.417 0.001 (0) - [14C]O[18O] 2.856e-021 2.861e-021 -20.544 -20.543 0.001 (0) - [14C]O3-2 1.960e-021 1.373e-021 -20.708 -20.862 -0.155 (0) - CaH[14C]O2[18O]+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) - CaH[14C][18O]O2+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) - CaH[14C]O[18O]O+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) - Ca[14C]O2[18O] 2.287e-023 2.291e-023 -22.641 -22.640 0.001 (0) - H[14C]O[18O]2- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) - H[14C][18O]2O- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) - H[14C][18O]O[18O]- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) - [14C]O2[18O]-2 1.173e-023 8.220e-024 -22.931 -23.085 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.357 -69.356 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.358 -72.357 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.95 -18.81 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -29.16 -32.02 -2.86 [14C]H4 - [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 - [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] - [18O]2(g) -70.07 -72.36 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.22 -15.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.37 -9.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.16 -6.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.06 -12.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.00 -16.86 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.06 -66.96 -2.89 O2 - O[18O](g) -66.76 -69.66 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 97. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 96. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.5000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 3.19e-019 3.19e-019 6.38e-016 - Ca[14C]O2[18O](s) 1.96e-021 1.96e-021 3.93e-018 - Ca[14C]O[18O]2(s) 4.03e-024 4.03e-024 8.06e-021 - Ca[14C][18O]3(s) 2.76e-027 1.76e-027 5.52e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9837 permil - R(13C) 1.11646e-002 -1.3997 permil - R(14C) 6.44647e-016 0.054822 pmc - R(18O) H2O(l) 1.99520e-003 -4.9853 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5462 permil - R(14C) CO2(aq) 6.35447e-016 0.05404 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9853 permil - R(13C) HCO3- 1.11811e-002 0.079307 permil - R(14C) HCO3- 6.46551e-016 0.054984 pmc - R(18O) CO3-2 1.99520e-003 -4.9853 permil - R(13C) CO3-2 1.11650e-002 -1.3559 permil - R(14C) CO3-2 6.44697e-016 0.054826 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5462 permil - R(14C) CH4(aq) 6.35447e-016 0.05404 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.0601 permil - R(14C) Calcite 6.49115e-016 0.055202 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6922e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 3.765e-018 3.754e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.203 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.521e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.294e-017 - CH4 1.294e-017 1.296e-017 -16.888 -16.888 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.808e-013 - H2 1.904e-013 1.907e-013 -12.720 -12.720 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.943 -66.943 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.342 -69.342 0.001 (0) -[13C](-4) 1.434e-019 - [13C]H4 1.434e-019 1.436e-019 -18.844 -18.843 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.220e-033 - [14C]H4 8.220e-033 8.233e-033 -32.085 -32.084 0.001 (0) -[14C](4) 3.765e-018 - H[14C]O3- 3.041e-018 2.782e-018 -17.517 -17.556 -0.039 (0) - [14C]O2 6.328e-019 6.338e-019 -18.199 -18.198 0.001 (0) - CaH[14C]O3+ 6.422e-020 5.891e-020 -19.192 -19.230 -0.037 (0) - H[14C][18O]O2- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) - H[14C]O[18O]O- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) - H[14C]O2[18O]- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) - Ca[14C]O3 3.520e-021 3.526e-021 -20.453 -20.453 0.001 (0) - [14C]O[18O] 2.631e-021 2.636e-021 -20.580 -20.579 0.001 (0) - [14C]O3-2 1.806e-021 1.265e-021 -20.743 -20.898 -0.155 (0) - CaH[14C]O2[18O]+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) - CaH[14C][18O]O2+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) - CaH[14C]O[18O]O+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) - Ca[14C]O2[18O] 2.107e-023 2.111e-023 -22.676 -22.676 0.001 (0) - H[14C][18O]2O- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) - H[14C][18O]O[18O]- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) - H[14C]O[18O]2- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) - [14C]O2[18O]-2 1.081e-023 7.572e-024 -22.966 -23.121 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.342 -69.342 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.343 -72.343 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.22 -32.08 -2.86 [14C]H4 - [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 - [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] - [18O]2(g) -70.05 -72.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.26 -15.10 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.41 -9.70 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.20 -7.00 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.09 -12.40 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.03 -16.89 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.05 -66.94 -2.89 O2 - O[18O](g) -66.75 -69.64 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 98. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 97. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.5500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.94e-019 2.94e-019 5.88e-016 - Ca[14C]O2[18O](s) 1.81e-021 1.81e-021 3.62e-018 - Ca[14C]O[18O]2(s) 3.71e-024 3.71e-024 7.43e-021 - Ca[14C][18O]3(s) 2.54e-027 1.54e-027 5.08e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9836 permil - R(13C) 1.11646e-002 -1.3987 permil - R(14C) 5.93867e-016 0.050504 pmc - R(18O) H2O(l) 1.99520e-003 -4.9851 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5453 permil - R(14C) CO2(aq) 5.85391e-016 0.049783 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9851 permil - R(13C) HCO3- 1.11811e-002 0.080231 permil - R(14C) HCO3- 5.95621e-016 0.050653 pmc - R(18O) CO3-2 1.99520e-003 -4.9851 permil - R(13C) CO3-2 1.11651e-002 -1.355 permil - R(14C) CO3-2 5.93913e-016 0.050508 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5453 permil - R(14C) CH4(aq) 5.85391e-016 0.049783 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.12032e-002 2.061 permil - R(14C) Calcite 5.97983e-016 0.050854 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6072e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 3.468e-018 3.458e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.223 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.521e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.877e-017 - CH4 1.877e-017 1.880e-017 -16.727 -16.726 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.180e-013 - H2 2.090e-013 2.093e-013 -12.680 -12.679 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.024 -67.023 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.423 -69.422 0.001 (0) -[13C](-4) 2.081e-019 - [13C]H4 2.081e-019 2.084e-019 -18.682 -18.681 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.099e-032 - [14C]H4 1.099e-032 1.101e-032 -31.959 -31.958 0.001 (0) -[14C](4) 3.468e-018 - H[14C]O3- 2.801e-018 2.563e-018 -17.553 -17.591 -0.039 (0) - [14C]O2 5.829e-019 5.839e-019 -18.234 -18.234 0.001 (0) - CaH[14C]O3+ 5.916e-020 5.427e-020 -19.228 -19.265 -0.037 (0) - H[14C][18O]O2- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) - H[14C]O[18O]O- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) - H[14C]O2[18O]- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) - Ca[14C]O3 3.243e-021 3.248e-021 -20.489 -20.488 0.001 (0) - [14C]O[18O] 2.424e-021 2.428e-021 -20.615 -20.615 0.001 (0) - [14C]O3-2 1.664e-021 1.165e-021 -20.779 -20.934 -0.155 (0) - CaH[14C]O2[18O]+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) - CaH[14C][18O]O2+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) - CaH[14C]O[18O]O+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) - Ca[14C]O2[18O] 1.941e-023 1.944e-023 -22.712 -22.711 0.001 (0) - H[14C][18O]O[18O]- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) - H[14C]O[18O]2- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) - H[14C][18O]2O- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) - [14C]O2[18O]-2 9.958e-024 6.976e-024 -23.002 -23.156 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.423 -69.422 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.424 -72.423 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.82 -18.68 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 - [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 - [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] - [18O]2(g) -70.13 -72.42 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.44 -9.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.13 -12.44 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.87 -16.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.53 -12.68 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.13 -67.02 -2.89 O2 - O[18O](g) -66.83 -69.72 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 99. -------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 98. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.6000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.71e-019 2.71e-019 5.41e-016 - Ca[14C]O2[18O](s) 1.67e-021 1.67e-021 3.33e-018 - Ca[14C]O[18O]2(s) 3.42e-024 3.42e-024 6.84e-021 - Ca[14C][18O]3(s) 2.34e-027 1.34e-027 4.68e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9835 permil - R(13C) 1.11646e-002 -1.3979 permil - R(14C) 5.47087e-016 0.046525 pmc - R(18O) H2O(l) 1.99520e-003 -4.985 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5445 permil - R(14C) CO2(aq) 5.39279e-016 0.045861 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.985 permil - R(13C) HCO3- 1.11811e-002 0.081082 permil - R(14C) HCO3- 5.48703e-016 0.046663 pmc - R(18O) CO3-2 1.99520e-003 -4.985 permil - R(13C) CO3-2 1.11651e-002 -1.3541 permil - R(14C) CO3-2 5.47129e-016 0.046529 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5445 permil - R(14C) CH4(aq) 5.39279e-016 0.045861 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0619 permil - R(14C) Calcite 5.50878e-016 0.046848 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6555e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 3.195e-018 3.186e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.245 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.500e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.817e-017 - CH4 2.817e-017 2.821e-017 -16.550 -16.550 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.626e-013 - H2 2.313e-013 2.317e-013 -12.636 -12.635 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.112 -67.112 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.511 -69.510 0.001 (0) -[13C](-4) 3.122e-019 - [13C]H4 3.122e-019 3.127e-019 -18.506 -18.505 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.519e-032 - [14C]H4 1.519e-032 1.521e-032 -31.818 -31.818 0.001 (0) -[14C](4) 3.195e-018 - H[14C]O3- 2.581e-018 2.361e-018 -17.588 -17.627 -0.039 (0) - [14C]O2 5.370e-019 5.379e-019 -18.270 -18.269 0.001 (0) - CaH[14C]O3+ 5.450e-020 4.999e-020 -19.264 -19.301 -0.037 (0) - H[14C][18O]O2- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) - H[14C]O[18O]O- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) - H[14C]O2[18O]- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) - Ca[14C]O3 2.988e-021 2.992e-021 -20.525 -20.524 0.001 (0) - [14C]O[18O] 2.233e-021 2.237e-021 -20.651 -20.650 0.001 (0) - [14C]O3-2 1.533e-021 1.074e-021 -20.815 -20.969 -0.155 (0) - CaH[14C]O2[18O]+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) - CaH[14C][18O]O2+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) - CaH[14C]O[18O]O+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) - Ca[14C]O2[18O] 1.788e-023 1.791e-023 -22.748 -22.747 0.001 (0) - H[14C]O[18O]2- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) - H[14C][18O]2O- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) - H[14C][18O]O[18O]- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) - [14C]O2[18O]-2 9.173e-024 6.426e-024 -23.037 -23.192 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.511 -69.510 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.512 -72.512 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.64 -18.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -28.96 -31.82 -2.86 [14C]H4 - [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 - [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] - [18O]2(g) -70.22 -72.51 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.33 -15.17 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.48 -9.77 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.27 -7.07 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.69 -16.55 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.22 -67.11 -2.89 O2 - O[18O](g) -66.92 -69.81 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 100. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 99. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.6500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.49e-019 2.49e-019 4.99e-016 - Ca[14C]O2[18O](s) 1.54e-021 1.54e-021 3.07e-018 - Ca[14C]O[18O]2(s) 3.15e-024 3.15e-024 6.30e-021 - Ca[14C][18O]3(s) 2.16e-027 1.16e-027 4.31e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9833 permil - R(13C) 1.11646e-002 -1.3971 permil - R(14C) 5.03991e-016 0.042861 pmc - R(18O) H2O(l) 1.99520e-003 -4.9848 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5437 permil - R(14C) CO2(aq) 4.96798e-016 0.042249 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9848 permil - R(13C) HCO3- 1.11811e-002 0.081866 permil - R(14C) HCO3- 5.05480e-016 0.042987 pmc - R(18O) CO3-2 1.99520e-003 -4.9848 permil - R(13C) CO3-2 1.11651e-002 -1.3533 permil - R(14C) CO3-2 5.04030e-016 0.042864 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5437 permil - R(14C) CH4(aq) 4.96798e-016 0.042249 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0627 permil - R(14C) Calcite 5.07484e-016 0.043158 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5459e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.943e-018 2.935e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.266 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.501e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.159e-017 - CH4 4.159e-017 4.165e-017 -16.381 -16.380 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.099e-013 - H2 2.550e-013 2.554e-013 -12.594 -12.593 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.197 -67.196 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.596 -69.595 0.001 (0) -[13C](-4) 4.610e-019 - [13C]H4 4.610e-019 4.617e-019 -18.336 -18.336 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.066e-032 - [14C]H4 2.066e-032 2.069e-032 -31.685 -31.684 0.001 (0) -[14C](4) 2.943e-018 - H[14C]O3- 2.377e-018 2.175e-018 -17.624 -17.663 -0.039 (0) - [14C]O2 4.947e-019 4.955e-019 -18.306 -18.305 0.001 (0) - CaH[14C]O3+ 5.020e-020 4.605e-020 -19.299 -19.337 -0.037 (0) - H[14C][18O]O2- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) - H[14C]O[18O]O- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) - H[14C]O2[18O]- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) - Ca[14C]O3 2.752e-021 2.757e-021 -20.560 -20.560 0.001 (0) - [14C]O[18O] 2.057e-021 2.061e-021 -20.687 -20.686 0.001 (0) - [14C]O3-2 1.412e-021 9.891e-022 -20.850 -21.005 -0.155 (0) - CaH[14C]O2[18O]+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) - CaH[14C][18O]O2+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) - CaH[14C]O[18O]O+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) - Ca[14C]O2[18O] 1.647e-023 1.650e-023 -22.783 -22.782 0.001 (0) - H[14C][18O]2O- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) - H[14C][18O]O[18O]- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) - H[14C]O[18O]2- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) - [14C]O2[18O]-2 8.451e-024 5.920e-024 -23.073 -23.228 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.596 -69.595 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.597 -72.596 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.48 -18.34 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -28.82 -31.68 -2.86 [14C]H4 - [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 - [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] - [18O]2(g) -70.31 -72.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.37 -15.21 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.51 -9.81 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.52 -16.38 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.44 -12.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.30 -67.20 -2.89 O2 - O[18O](g) -67.00 -69.90 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 101. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 100. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.7000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.30e-019 2.30e-019 4.59e-016 - Ca[14C]O2[18O](s) 1.41e-021 1.41e-021 2.83e-018 - Ca[14C]O[18O]2(s) 2.90e-024 2.90e-024 5.81e-021 - Ca[14C][18O]3(s) 1.99e-027 9.87e-028 3.97e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9832 permil - R(13C) 1.11646e-002 -1.3964 permil - R(14C) 4.64291e-016 0.039484 pmc - R(18O) H2O(l) 1.99520e-003 -4.9847 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.543 permil - R(14C) CO2(aq) 4.57664e-016 0.038921 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99520e-003 -4.9847 permil - R(13C) HCO3- 1.11811e-002 0.082589 permil - R(14C) HCO3- 4.65662e-016 0.039601 pmc - R(18O) CO3-2 1.99520e-003 -4.9847 permil - R(13C) CO3-2 1.11651e-002 -1.3526 permil - R(14C) CO3-2 4.64327e-016 0.039487 pmc - R(13C) CH4(aq) 1.10847e-002 -8.543 permil - R(14C) CH4(aq) 4.57664e-016 0.038921 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0634 permil - R(14C) Calcite 4.67509e-016 0.039758 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7537e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0991e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1435e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.711e-018 2.703e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.256 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.482e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 3.467e-017 - CH4 3.467e-017 3.473e-017 -16.460 -16.459 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.872e-013 - H2 2.436e-013 2.440e-013 -12.613 -12.613 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.157 -67.157 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.556 -69.556 0.001 (0) -[13C](-4) 3.843e-019 - [13C]H4 3.843e-019 3.849e-019 -18.415 -18.415 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.587e-032 - [14C]H4 1.587e-032 1.589e-032 -31.800 -31.799 0.001 (0) -[14C](4) 2.711e-018 - H[14C]O3- 2.190e-018 2.004e-018 -17.660 -17.698 -0.039 (0) - [14C]O2 4.557e-019 4.565e-019 -18.341 -18.341 0.001 (0) - CaH[14C]O3+ 4.625e-020 4.243e-020 -19.335 -19.372 -0.037 (0) - H[14C][18O]O2- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) - H[14C]O[18O]O- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) - H[14C]O2[18O]- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) - Ca[14C]O3 2.535e-021 2.540e-021 -20.596 -20.595 0.001 (0) - [14C]O[18O] 1.895e-021 1.898e-021 -20.722 -20.722 0.001 (0) - [14C]O3-2 1.301e-021 9.112e-022 -20.886 -21.040 -0.155 (0) - CaH[14C]O2[18O]+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) - CaH[14C][18O]O2+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) - CaH[14C]O[18O]O+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) - Ca[14C]O2[18O] 1.518e-023 1.520e-023 -22.819 -22.818 0.001 (0) - H[14C][18O]O[18O]- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) - H[14C]O[18O]2- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) - H[14C][18O]2O- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) - [14C]O2[18O]-2 7.785e-024 5.454e-024 -23.109 -23.263 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.556 -69.556 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.557 -72.557 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.55 -18.41 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -28.94 -31.80 -2.86 [14C]H4 - [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 - [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] - [18O]2(g) -70.27 -72.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.40 -15.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.55 -9.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.34 -7.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.24 -12.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.60 -16.46 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.46 -12.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.26 -67.16 -2.89 O2 - O[18O](g) -66.96 -69.86 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 102. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 101. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.7500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 2.12e-019 2.12e-019 4.23e-016 - Ca[14C]O2[18O](s) 1.30e-021 1.30e-021 2.61e-018 - Ca[14C]O[18O]2(s) 2.68e-024 2.67e-024 5.35e-021 - Ca[14C][18O]3(s) 1.83e-027 8.30e-028 3.66e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9831 permil - R(13C) 1.11646e-002 -1.3957 permil - R(14C) 4.27718e-016 0.036374 pmc - R(18O) H2O(l) 1.99520e-003 -4.9846 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10847e-002 -8.5423 permil - R(14C) CO2(aq) 4.21613e-016 0.035855 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99520e-003 -4.9846 permil - R(13C) HCO3- 1.11811e-002 0.083254 permil - R(14C) HCO3- 4.28981e-016 0.036481 pmc - R(18O) CO3-2 1.99520e-003 -4.9846 permil - R(13C) CO3-2 1.11651e-002 -1.352 permil - R(14C) CO3-2 4.27751e-016 0.036377 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5423 permil - R(14C) CH4(aq) 4.21613e-016 0.035855 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0641 permil - R(14C) Calcite 4.30682e-016 0.036626 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7728e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.498e-018 2.490e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.278 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.464e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 5.155e-017 - CH4 5.155e-017 5.163e-017 -16.288 -16.287 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.380e-013 - H2 2.690e-013 2.695e-013 -12.570 -12.569 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.243 -67.243 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.642 -69.642 0.001 (0) -[13C](-4) 5.714e-019 - [13C]H4 5.714e-019 5.724e-019 -18.243 -18.242 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.173e-032 - [14C]H4 2.173e-032 2.177e-032 -31.663 -31.662 0.001 (0) -[14C](4) 2.498e-018 - H[14C]O3- 2.018e-018 1.846e-018 -17.695 -17.734 -0.039 (0) - [14C]O2 4.198e-019 4.205e-019 -18.377 -18.376 0.001 (0) - CaH[14C]O3+ 4.261e-020 3.908e-020 -19.371 -19.408 -0.037 (0) - H[14C][18O]O2- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) - H[14C]O[18O]O- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) - H[14C]O2[18O]- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) - Ca[14C]O3 2.336e-021 2.340e-021 -20.632 -20.631 0.001 (0) - [14C]O[18O] 1.746e-021 1.749e-021 -20.758 -20.757 0.001 (0) - [14C]O3-2 1.198e-021 8.394e-022 -20.921 -21.076 -0.155 (0) - CaH[14C]O2[18O]+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) - CaH[14C][18O]O2+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) - CaH[14C]O[18O]O+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) - Ca[14C]O2[18O] 1.398e-023 1.400e-023 -22.854 -22.854 0.001 (0) - H[14C]O[18O]2- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) - H[14C][18O]2O- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) - H[14C][18O]O[18O]- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) - [14C]O2[18O]-2 7.172e-024 5.024e-024 -23.144 -23.299 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.642 -69.642 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.644 -72.643 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.38 -18.24 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.80 -31.66 -2.86 [14C]H4 - [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 - [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] - [18O]2(g) -70.35 -72.64 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.44 -15.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.58 -9.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.43 -16.29 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.42 -12.57 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.35 -67.24 -2.89 O2 - O[18O](g) -67.05 -69.94 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 103. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 102. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.8000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.95e-019 1.95e-019 3.90e-016 - Ca[14C]O2[18O](s) 1.20e-021 1.20e-021 2.40e-018 - Ca[14C]O[18O]2(s) 2.46e-024 2.46e-024 4.93e-021 - Ca[14C][18O]3(s) 1.69e-027 6.86e-028 3.37e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9829 permil - R(13C) 1.11646e-002 -1.3951 permil - R(14C) 3.94025e-016 0.033509 pmc - R(18O) H2O(l) 1.99521e-003 -4.9844 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5417 permil - R(14C) CO2(aq) 3.88402e-016 0.033031 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9844 permil - R(13C) HCO3- 1.11811e-002 0.083868 permil - R(14C) HCO3- 3.95189e-016 0.033608 pmc - R(18O) CO3-2 1.99521e-003 -4.9844 permil - R(13C) CO3-2 1.11651e-002 -1.3513 permil - R(14C) CO3-2 3.94056e-016 0.033511 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5417 permil - R(14C) CH4(aq) 3.88402e-016 0.033031 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0647 permil - R(14C) Calcite 3.96756e-016 0.033741 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6791e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.5479e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.301e-018 2.294e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.311 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.467e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 9.434e-017 - CH4 9.434e-017 9.450e-017 -16.025 -16.025 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.258e-013 - H2 3.129e-013 3.134e-013 -12.505 -12.504 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.375 -67.374 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.774 -69.773 0.001 (0) -[13C](-4) 1.046e-018 - [13C]H4 1.046e-018 1.047e-018 -17.981 -17.980 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.664e-032 - [14C]H4 3.664e-032 3.670e-032 -31.436 -31.435 0.001 (0) -[14C](4) 2.301e-018 - H[14C]O3- 1.859e-018 1.701e-018 -17.731 -17.769 -0.039 (0) - [14C]O2 3.868e-019 3.874e-019 -18.413 -18.412 0.001 (0) - CaH[14C]O3+ 3.925e-020 3.601e-020 -19.406 -19.444 -0.037 (0) - H[14C][18O]O2- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) - H[14C]O[18O]O- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) - H[14C]O2[18O]- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) - Ca[14C]O3 2.152e-021 2.155e-021 -20.667 -20.666 0.001 (0) - [14C]O[18O] 1.608e-021 1.611e-021 -20.794 -20.793 0.001 (0) - [14C]O3-2 1.104e-021 7.733e-022 -20.957 -21.112 -0.155 (0) - CaH[14C]O2[18O]+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) - CaH[14C][18O]O2+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) - CaH[14C]O[18O]O+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) - Ca[14C]O2[18O] 1.288e-023 1.290e-023 -22.890 -22.889 0.001 (0) - H[14C][18O]2O- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) - H[14C][18O]O[18O]- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) - H[14C]O[18O]2- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) - [14C]O2[18O]-2 6.607e-024 4.628e-024 -23.180 -23.335 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.774 -69.773 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.775 -72.774 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.12 -17.98 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 - [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 - [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] - [18O]2(g) -70.48 -72.77 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.47 -15.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.62 -9.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.41 -7.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.31 -12.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.16 -16.02 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.35 -12.50 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.48 -67.37 -2.89 O2 - O[18O](g) -67.18 -70.07 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 104. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 103. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.8500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.80e-019 1.80e-019 3.59e-016 - Ca[14C]O2[18O](s) 1.11e-021 1.11e-021 2.21e-018 - Ca[14C]O[18O]2(s) 2.27e-024 2.27e-024 4.54e-021 - Ca[14C][18O]3(s) 1.55e-027 5.53e-028 3.11e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9828 permil - R(13C) 1.11646e-002 -1.3945 permil - R(14C) 3.62987e-016 0.030869 pmc - R(18O) H2O(l) 1.99521e-003 -4.9843 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5411 permil - R(14C) CO2(aq) 3.57806e-016 0.030429 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9843 permil - R(13C) HCO3- 1.11811e-002 0.084434 permil - R(14C) HCO3- 3.64059e-016 0.03096 pmc - R(18O) CO3-2 1.99521e-003 -4.9843 permil - R(13C) CO3-2 1.11651e-002 -1.3508 permil - R(14C) CO3-2 3.63015e-016 0.030872 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5411 permil - R(14C) CH4(aq) 3.57806e-016 0.030429 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0653 permil - R(14C) Calcite 3.65503e-016 0.031083 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6412e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 2.120e-018 2.114e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.337 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.471e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.525e-016 - CH4 1.525e-016 1.528e-016 -15.817 -15.816 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.057e-013 - H2 3.528e-013 3.534e-013 -12.452 -12.452 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.479 -67.478 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.878 -69.877 0.001 (0) -[13C](-4) 1.691e-018 - [13C]H4 1.691e-018 1.694e-018 -17.772 -17.771 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.458e-032 - [14C]H4 5.458e-032 5.467e-032 -31.263 -31.262 0.001 (0) -[14C](4) 2.120e-018 - H[14C]O3- 1.712e-018 1.567e-018 -17.766 -17.805 -0.039 (0) - [14C]O2 3.563e-019 3.569e-019 -18.448 -18.447 0.001 (0) - CaH[14C]O3+ 3.616e-020 3.317e-020 -19.442 -19.479 -0.037 (0) - H[14C][18O]O2- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) - H[14C]O[18O]O- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) - H[14C]O2[18O]- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) - Ca[14C]O3 1.982e-021 1.985e-021 -20.703 -20.702 0.001 (0) - [14C]O[18O] 1.482e-021 1.484e-021 -20.829 -20.829 0.001 (0) - [14C]O3-2 1.017e-021 7.124e-022 -20.993 -21.147 -0.155 (0) - CaH[14C]O2[18O]+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) - CaH[14C][18O]O2+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) - CaH[14C]O[18O]O+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) - Ca[14C]O2[18O] 1.186e-023 1.188e-023 -22.926 -22.925 0.001 (0) - H[14C][18O]O[18O]- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) - H[14C]O[18O]2- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) - H[14C][18O]2O- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) - [14C]O2[18O]-2 6.086e-024 4.264e-024 -23.216 -23.370 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.878 -69.877 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.879 -72.878 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 - [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 - [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.88 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.51 -15.35 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.66 -9.95 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.96 -15.82 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.48 -2.89 O2 - O[18O](g) -67.29 -70.18 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 105. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 104. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.9000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.65e-019 1.65e-019 3.31e-016 - Ca[14C]O2[18O](s) 1.02e-021 1.02e-021 2.04e-018 - Ca[14C]O[18O]2(s) 2.09e-024 2.09e-024 4.18e-021 - Ca[14C][18O]3(s) 1.43e-027 4.31e-028 2.86e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9826 permil - R(13C) 1.11646e-002 -1.394 permil - R(14C) 3.34394e-016 0.028438 pmc - R(18O) H2O(l) 1.99521e-003 -4.9842 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5406 permil - R(14C) CO2(aq) 3.29621e-016 0.028032 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9842 permil - R(13C) HCO3- 1.11811e-002 0.084955 permil - R(14C) HCO3- 3.35381e-016 0.028522 pmc - R(18O) CO3-2 1.99521e-003 -4.9842 permil - R(13C) CO3-2 1.11651e-002 -1.3503 permil - R(14C) CO3-2 3.34420e-016 0.02844 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5406 permil - R(14C) CH4(aq) 3.29621e-016 0.028032 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.12033e-002 2.0658 permil - R(14C) Calcite 3.36711e-016 0.028635 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6507e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.953e-018 1.947e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.322 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.460e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.155e-016 - CH4 1.155e-016 1.157e-016 -15.938 -15.937 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.582e-013 - H2 3.291e-013 3.297e-013 -12.483 -12.482 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.419 -67.418 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.818 -69.817 0.001 (0) -[13C](-4) 1.280e-018 - [13C]H4 1.280e-018 1.282e-018 -17.893 -17.892 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.806e-032 - [14C]H4 3.806e-032 3.813e-032 -31.419 -31.419 0.001 (0) -[14C](4) 1.953e-018 - H[14C]O3- 1.577e-018 1.443e-018 -17.802 -17.841 -0.039 (0) - [14C]O2 3.282e-019 3.288e-019 -18.484 -18.483 0.001 (0) - CaH[14C]O3+ 3.331e-020 3.056e-020 -19.477 -19.515 -0.037 (0) - H[14C][18O]O2- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) - H[14C]O[18O]O- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) - H[14C]O2[18O]- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) - Ca[14C]O3 1.826e-021 1.829e-021 -20.738 -20.738 0.001 (0) - [14C]O[18O] 1.365e-021 1.367e-021 -20.865 -20.864 0.001 (0) - [14C]O3-2 9.368e-022 6.562e-022 -21.028 -21.183 -0.155 (0) - CaH[14C]O2[18O]+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) - CaH[14C][18O]O2+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) - CaH[14C]O[18O]O+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) - Ca[14C]O2[18O] 1.093e-023 1.095e-023 -22.961 -22.961 0.001 (0) - H[14C]O[18O]2- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) - H[14C][18O]2O- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) - H[14C][18O]O[18O]- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) - [14C]O2[18O]-2 5.607e-024 3.928e-024 -23.251 -23.406 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.818 -69.817 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.819 -72.818 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.03 -17.89 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -28.56 -31.42 -2.86 [14C]H4 - [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 - [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] - [18O]2(g) -70.53 -72.82 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.54 -15.39 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.69 -9.99 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.48 -7.29 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.38 -12.69 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.08 -15.94 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.33 -12.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.53 -67.42 -2.89 O2 - O[18O](g) -67.23 -70.12 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 106. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 105. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4.9500e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.52e-019 1.52e-019 3.05e-016 - Ca[14C]O2[18O](s) 9.39e-022 9.39e-022 1.88e-018 - Ca[14C]O[18O]2(s) 1.93e-024 1.93e-024 3.85e-021 - Ca[14C][18O]3(s) 1.32e-027 3.18e-028 2.64e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9825 permil - R(13C) 1.11646e-002 -1.3935 permil - R(14C) 3.08053e-016 0.026197 pmc - R(18O) H2O(l) 1.99521e-003 -4.984 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5401 permil - R(14C) CO2(aq) 3.03656e-016 0.025824 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.984 permil - R(13C) HCO3- 1.11812e-002 0.085435 permil - R(14C) HCO3- 3.08963e-016 0.026275 pmc - R(18O) CO3-2 1.99521e-003 -4.984 permil - R(13C) CO3-2 1.11651e-002 -1.3498 permil - R(14C) CO3-2 3.08077e-016 0.026199 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5401 permil - R(14C) CH4(aq) 3.03656e-016 0.025824 pmc - R(18O) Calcite 2.05265e-003 23.663 permil - R(13C) Calcite 1.12033e-002 2.0663 permil - R(14C) Calcite 3.10188e-016 0.026379 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6537e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8208e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.199e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.799e-018 1.794e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.339 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.460e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.581e-016 - CH4 1.581e-016 1.583e-016 -15.801 -15.800 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.120e-013 - H2 3.560e-013 3.566e-013 -12.449 -12.448 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.487 -67.486 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.886 -69.885 0.001 (0) -[13C](-4) 1.752e-018 - [13C]H4 1.752e-018 1.755e-018 -17.756 -17.756 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.799e-032 - [14C]H4 4.799e-032 4.807e-032 -31.319 -31.318 0.001 (0) -[14C](4) 1.799e-018 - H[14C]O3- 1.453e-018 1.329e-018 -17.838 -17.876 -0.039 (0) - [14C]O2 3.024e-019 3.029e-019 -18.519 -18.519 0.001 (0) - CaH[14C]O3+ 3.069e-020 2.815e-020 -19.513 -19.551 -0.037 (0) - H[14C][18O]O2- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) - H[14C]O[18O]O- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) - H[14C]O2[18O]- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) - Ca[14C]O3 1.682e-021 1.685e-021 -20.774 -20.773 0.001 (0) - [14C]O[18O] 1.257e-021 1.259e-021 -20.901 -20.900 0.001 (0) - [14C]O3-2 8.630e-022 6.045e-022 -21.064 -21.219 -0.155 (0) - CaH[14C]O2[18O]+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) - CaH[14C][18O]O2+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) - CaH[14C]O[18O]O+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) - Ca[14C]O2[18O] 1.007e-023 1.009e-023 -22.997 -22.996 0.001 (0) - H[14C][18O]2O- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) - H[14C][18O]O[18O]- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) - H[14C]O[18O]2- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) - [14C]O2[18O]-2 5.165e-024 3.619e-024 -23.287 -23.441 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.886 -69.885 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.887 -72.886 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.90 -17.76 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.46 -31.32 -2.86 [14C]H4 - [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 - [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] - [18O]2(g) -70.60 -72.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.58 -15.42 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.73 -10.02 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.52 -7.32 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.94 -15.80 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.49 -2.89 O2 - O[18O](g) -67.29 -70.19 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 107. --------------------------------------- - - USE solution 1 - USE solid_solution 1 - USE reaction 1 - SAVE solution 1 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 106. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5.0000e-002 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.00e-004 - Calcite 4.91e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 - Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 - Ca[14C]O3(s) 1.40e-019 1.40e-019 2.81e-016 - Ca[14C]O2[18O](s) 8.65e-022 8.65e-022 1.73e-018 - Ca[14C]O[18O]2(s) 1.78e-024 1.77e-024 3.55e-021 - Ca[14C][18O]3(s) 1.21e-027 2.14e-028 2.43e-024 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9824 permil - R(13C) 1.11646e-002 -1.3931 permil - R(14C) 2.83787e-016 0.024134 pmc - R(18O) H2O(l) 1.99521e-003 -4.9839 permil - R(18O) OH- 1.92124e-003 -41.871 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10847e-002 -8.5397 permil - R(14C) CO2(aq) 2.79736e-016 0.023789 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9839 permil - R(13C) HCO3- 1.11812e-002 0.085877 permil - R(14C) HCO3- 2.84625e-016 0.024205 pmc - R(18O) CO3-2 1.99521e-003 -4.9839 permil - R(13C) CO3-2 1.11651e-002 -1.3493 permil - R(14C) CO3-2 2.83809e-016 0.024136 pmc - R(13C) CH4(aq) 1.10847e-002 -8.5397 permil - R(14C) CH4(aq) 2.79736e-016 0.023789 pmc - R(18O) Calcite 2.05265e-003 23.663 permil - R(13C) Calcite 1.12033e-002 2.0667 permil - R(14C) Calcite 2.85754e-016 0.024301 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6206e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.4393e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.520e-005 6.501e-005 - [14C] 1.657e-018 1.652e-018 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.352 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.471e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.003e-016 - CH4 2.003e-016 2.006e-016 -15.698 -15.698 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.554e-013 - H2 3.777e-013 3.783e-013 -12.423 -12.422 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -67.538 -67.537 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -69.937 -69.936 0.001 (0) -[13C](-4) 2.220e-018 - [13C]H4 2.220e-018 2.224e-018 -17.654 -17.653 0.001 (0) -[13C](4) 6.520e-005 - H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) - [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) - CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) - H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) - Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) - [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) - [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) - CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) - Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) - H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.603e-032 - [14C]H4 5.603e-032 5.612e-032 -31.252 -31.251 0.001 (0) -[14C](4) 1.657e-018 - H[14C]O3- 1.339e-018 1.225e-018 -17.873 -17.912 -0.039 (0) - [14C]O2 2.786e-019 2.790e-019 -18.555 -18.554 0.001 (0) - CaH[14C]O3+ 2.827e-020 2.593e-020 -19.549 -19.586 -0.037 (0) - H[14C][18O]O2- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) - H[14C]O[18O]O- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) - H[14C]O2[18O]- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) - Ca[14C]O3 1.550e-021 1.552e-021 -20.810 -20.809 0.001 (0) - [14C]O[18O] 1.158e-021 1.160e-021 -20.936 -20.935 0.001 (0) - [14C]O3-2 7.950e-022 5.569e-022 -21.100 -21.254 -0.155 (0) - CaH[14C]O2[18O]+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) - CaH[14C][18O]O2+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) - CaH[14C]O[18O]O+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) - Ca[14C]O2[18O] 9.276e-024 9.291e-024 -23.033 -23.032 0.001 (0) - H[14C][18O]O[18O]- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) - H[14C]O[18O]2- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) - H[14C][18O]2O- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) - [14C]O2[18O]-2 4.758e-024 3.334e-024 -23.323 -23.477 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -69.937 -69.936 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -72.938 -72.938 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.79 -17.65 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -28.39 -31.25 -2.86 [14C]H4 - [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 - [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] - [18O]2(g) -70.65 -72.94 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -23.61 -15.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -17.76 -10.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -15.55 -7.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -20.45 -12.76 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.84 -15.70 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.27 -12.42 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.65 -67.54 -2.89 O2 - O[18O](g) -67.35 -70.24 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 108. --------------------------------------- - - END ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 109. --------------------------------------- - - USER_GRAPH 1 Oxygen-18 - -headings Closed--Dissolved Closed--Calcite - -start - 10 PUT(GET(1) + 1, 1) - 20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle - 30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle - -end - END ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 110. --------------------------------------- - - USER_GRAPH 2 Carbon-13 - -headings Closed--Dissolved Closed--Calcite - -start - 10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None - 20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 111. --------------------------------------- - - USER_GRAPH 3 Carbon-14 - -headings Closed--Dissolved Closed--Calcite - -start - 10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None - 20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None - -end - END ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 112. --------------------------------------- - - USER_PRINT - 10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN - SOLUTION 1 - pH 5 charge - pe 10 - C 2 CO2(g) -1.0 - [13C] -25 # permil - [14C] 100 # pmc - [18O] -5 # permil - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - -----------------------------------User print----------------------------------- - -Calcite added: 0 0 0 - ------------------------------------Isotopes------------------------------------ - - Isotope Molality Moles Ratio Units - - C 3.40658e-003 3.40658e-003 - [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil - [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc - - O 5.54026e+001 5.54026e+001 - [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.444e-003 3.444e-003 Equilibrium with CO2(g) - -----------------------------Description of solution---------------------------- - - pH = 4.410 Charge balance - pe = 10.000 - Activity of water = 1.000 - Ionic strength = 3.919e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.366e-018 - Total CO2 (mol/kg) = 3.444e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.366e-018 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+002 - Total O = 5.540264e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 (0) - OH- 2.592e-010 2.573e-010 -9.586 -9.590 -0.003 (0) - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 (0) -C(4) 3.444e-003 - CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 (0) - HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 (0) -H(0) 2.144e-032 - H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 (0) -O(0) 7.256e-029 - O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - CH4(g) -90.50 -93.36 -2.86 CH4 - CO2(g) -1.00 -2.47 -1.47 CO2 - H2(g) -28.82 -31.97 -3.15 H2 - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -25.55 -28.44 -2.89 O2 - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 113. --------------------------------------- - - INCREMENTAL_REACTIONS true - REACTION 1 - Calcite 9.8283e-001 - Ca[13C]O3(s) 1.1011e-002 - CaCO2[18O](s) 6.0825e-003 - Ca[13C]O2[18O](s) 6.8147e-005 - CaCO[18O]2(s) 1.2548e-005 - Ca[13C]O[18O]2(s) 1.4058e-007 - CaC[18O]3(s) 8.6284e-009 - Ca[13C][18O]3(s) 9.6671e-011 - 0.05 mole in 100 steps - RUN_CELLS - -cells 1 - END --------------------------- -Beginning of run as cells. --------------------------- - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 1 5.0000e-004 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9991 permil - R(13C) 1.09391e-002 -21.569 permil - R(14C) 1.03804e-012 88.277 pmc - R(18O) H2O(l) 1.99517e-003 -5.0035 permil - R(18O) OH- 1.92120e-003 -41.89 permil - R(18O) H3O+ 2.04130e-003 18.004 permil - R(13C) CO2(aq) 1.09149e-002 -23.725 permil - R(14C) CO2(aq) 1.03345e-012 87.887 pmc - R(18O) CO2(aq) 2.07913e-003 36.87 permil - R(18O) HCO3- 1.99517e-003 -5.0035 permil - R(13C) HCO3- 1.10099e-002 -15.232 permil - R(14C) HCO3- 1.05151e-012 89.423 pmc - R(18O) CO3-2 1.99517e-003 -5.0035 permil - R(13C) CO3-2 1.09941e-002 -16.645 permil - R(14C) CO3-2 1.04849e-012 89.166 pmc - R(13C) CH4(aq) 1.09149e-002 -23.725 permil - R(14C) CH4(aq) 1.03345e-012 87.887 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 1.9633e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.912e-003 3.901e-003 - Ca 5.014e-004 5.000e-004 - [13C] 4.280e-005 4.267e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 5.863 Charge balance - pe = 0.245 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 1.495e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 1.003e-003 - Total CO2 (mol/kg) = 3.912e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.462e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540414e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.426e-006 1.369e-006 -5.846 -5.863 -0.018 (0) - OH- 7.606e-009 7.282e-009 -8.119 -8.138 -0.019 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 9.958e-028 - CH4 9.958e-028 9.961e-028 -27.002 -27.002 0.000 (0) -C(4) 3.912e-003 - CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 (0) - HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 (0) - CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) - CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) - HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 (0) - CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) - C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 (0) - CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) -Ca 5.014e-004 - Ca+2 4.961e-004 4.184e-004 -3.304 -3.378 -0.074 (0) - CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) - CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) - CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) - CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) - CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) -H(0) 8.641e-016 - H2 4.321e-016 4.322e-016 -15.364 -15.364 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -61.653 -61.653 0.000 (0) - O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) -[13C](-4) 1.087e-029 - [13C]H4 1.087e-029 1.087e-029 -28.964 -28.964 0.000 (0) -[13C](4) 4.280e-005 - [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 (0) - H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 (0) - [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) - CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) - H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) - [13C]O3-2 4.202e-010 3.535e-010 -9.377 -9.452 -0.075 (0) - Ca[13C]O3 2.484e-010 2.485e-010 -9.605 -9.605 0.000 (0) - [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 (0) - CaH[13C]O2[18O]+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - CaH[13C]O[18O]O+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - CaH[13C][18O]O2+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) - H[13C][18O]2O- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) - H[13C][18O]O[18O]- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) - H[13C]O[18O]2- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) -[14C](-4) 1.029e-039 - [14C]H4 1.029e-039 1.029e-039 -38.988 -38.987 0.000 (0) -[14C](4) 4.061e-015 - [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 (0) - H[14C]O3- 1.033e-015 9.890e-016 -14.986 -15.005 -0.019 (0) - [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 (0) - CaH[14C]O3+ 5.511e-018 5.281e-018 -17.259 -17.277 -0.018 (0) - H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) - [14C]O3-2 4.008e-020 3.372e-020 -19.397 -19.472 -0.075 (0) - Ca[14C]O3 2.369e-020 2.370e-020 -19.625 -19.625 0.000 (0) - [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 (0) - CaH[14C]O2[18O]+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - CaH[14C][18O]O2+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - CaH[14C]O[18O]O+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) - H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) - H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) - H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) - HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) - [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) - [18O]2 0.000e+000 0.000e+000 -67.053 -67.053 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 - [13C]H4(g) -26.10 -28.96 -2.86 [13C]H4 - [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 - [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 - [14C]H4(g) -36.13 -38.99 -2.86 [14C]H4 - [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 - [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] - [18O]2(g) -64.76 -67.05 -2.29 [18O]2 - C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 - Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 - CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] - CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 - Calcite -2.39 -10.87 -8.48 CaCO3 - CH4(g) -24.14 -27.00 -2.86 CH4 - CO2(g) -1.07 -2.54 -1.47 CO2 - CO[18O](g) -3.45 -5.24 -1.79 CO[18O] - H2(g) -12.21 -15.36 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -58.76 -61.65 -2.89 O2 - O[18O](g) -61.46 -64.35 -2.89 O[18O] - - -Reaction step 2. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 2 1.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9982 permil - R(13C) 1.09688e-002 -18.909 permil - R(14C) 9.21264e-013 78.346 pmc - R(18O) H2O(l) 1.99517e-003 -5.0019 permil - R(18O) OH- 1.92120e-003 -41.889 permil - R(18O) H3O+ 2.04131e-003 18.006 permil - R(18O) O2(aq) 1.99517e-003 -5.0019 permil - R(13C) CO2(aq) 1.09260e-002 -22.736 permil - R(14C) CO2(aq) 9.14074e-013 77.735 pmc - R(18O) CO2(aq) 2.07914e-003 36.872 permil - R(18O) HCO3- 1.99517e-003 -5.0019 permil - R(13C) HCO3- 1.10211e-002 -14.234 permil - R(14C) HCO3- 9.30048e-013 79.093 pmc - R(18O) CO3-2 1.99517e-003 -5.0019 permil - R(13C) CO3-2 1.10052e-002 -15.648 permil - R(14C) CO3-2 9.27381e-013 78.866 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2402e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.0765e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.408e-003 4.396e-003 - Ca 1.003e-003 1.000e-003 - [13C] 4.835e-005 4.821e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.235 Charge balance - pe = 11.683 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 2.970e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 2.006e-003 - Total CO2 (mol/kg) = 4.408e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.408e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540564e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 6.146e-007 5.816e-007 -6.211 -6.235 -0.024 (0) - OH- 1.821e-008 1.714e-008 -7.740 -7.766 -0.026 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.566 -121.565 0.000 (0) -C(4) 4.408e-003 - CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 (0) - HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 (0) - CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) - CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) - HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) - CO3-2 1.880e-007 1.481e-007 -6.726 -6.830 -0.104 (0) - CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 (0) - HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) - HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) - HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) -Ca 1.003e-003 - Ca+2 9.830e-004 7.781e-004 -3.007 -3.109 -0.102 (0) - CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) - CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) - CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) - CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) - Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) - CaCO2[18O] 1.158e-009 1.158e-009 -8.936 -8.936 0.000 (0) -H(0) 2.068e-039 - H2 1.034e-039 1.035e-039 -38.985 -38.985 0.000 (0) -O(0) 7.779e-015 - O2 3.874e-015 3.877e-015 -14.412 -14.412 0.000 (0) - O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -123.527 -123.527 0.000 (0) -[13C](4) 4.835e-005 - [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 (0) - H[13C]O3- 2.152e-005 2.027e-005 -4.667 -4.693 -0.026 (0) - CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) - [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 (0) - H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) - Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) - [13C]O3-2 2.069e-009 1.629e-009 -8.684 -8.788 -0.104 (0) - CaH[13C]O2[18O]+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - CaH[13C]O[18O]O+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - CaH[13C][18O]O2+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) - [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 (0) - H[13C][18O]2O- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) - H[13C][18O]O[18O]- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) - H[13C]O[18O]2- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -133.605 -133.604 0.000 (0) -[14C](4) 4.061e-015 - [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 (0) - H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 (0) - CaH[14C]O3+ 1.801e-017 1.699e-017 -16.745 -16.770 -0.025 (0) - [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 (0) - H[14C]O[18O]O- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - H[14C]O2[18O]- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - H[14C][18O]O2- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) - Ca[14C]O3 1.794e-019 1.795e-019 -18.746 -18.746 0.000 (0) - [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.104 (0) - CaH[14C]O[18O]O+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - CaH[14C]O2[18O]+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - CaH[14C][18O]O2+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) - [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 (0) - H[14C][18O]O[18O]- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) - H[14C][18O]2O- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) - H[14C]O[18O]2- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) - HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) - HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) -[18O](0) 1.549e-017 - O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) - [18O]2 1.542e-020 1.543e-020 -19.812 -19.812 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 - [13C]H4(g) -120.67 -123.53 -2.86 [13C]H4 - [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 - [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 - [14C]H4(g) -130.74 -133.60 -2.86 [14C]H4 - [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 - [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] - [18O]2(g) -17.52 -19.81 -2.29 [18O]2 - C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 - Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 - CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] - CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 - Calcite -1.46 -9.94 -8.48 CaCO3 - CH4(g) -118.71 -121.57 -2.86 CH4 - CO2(g) -1.15 -2.62 -1.47 CO2 - CO[18O](g) -3.53 -5.32 -1.79 CO[18O] - H2(g) -35.84 -38.99 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.52 -14.41 -2.89 O2 - O[18O](g) -14.22 -17.11 -2.89 O[18O] - - -Reaction step 3. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 3 1.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9973 permil - R(13C) 1.09925e-002 -16.788 permil - R(14C) 8.28108e-013 70.424 pmc - R(18O) H2O(l) 1.99517e-003 -5.0002 permil - R(18O) OH- 1.92121e-003 -41.887 permil - R(18O) H3O+ 2.04131e-003 18.007 permil - R(18O) O2(aq) 1.99517e-003 -5.0002 permil - R(13C) CO2(aq) 1.09348e-002 -21.949 permil - R(14C) CO2(aq) 8.19422e-013 69.685 pmc - R(18O) CO2(aq) 2.07914e-003 36.873 permil - R(18O) HCO3- 1.99517e-003 -5.0002 permil - R(13C) HCO3- 1.10299e-002 -13.44 permil - R(14C) HCO3- 8.33742e-013 70.903 pmc - R(18O) CO3-2 1.99517e-003 -5.0002 permil - R(13C) CO3-2 1.10141e-002 -14.856 permil - R(14C) CO3-2 8.31350e-013 70.7 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -2.095e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.904e-003 4.890e-003 - Ca 1.504e-003 1.500e-003 - [13C] 5.391e-005 5.375e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.105e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.503 Charge balance - pe = 11.488 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 4.428e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 3.009e-003 - Total CO2 (mol/kg) = 4.904e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.496e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540714e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 (0) - OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.032 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.246 -122.246 0.000 (0) -C(4) 4.904e-003 - HCO3- 2.915e-003 2.713e-003 -2.535 -2.567 -0.031 (0) - CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 (0) - CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) - CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) - HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) - CO3-2 5.390e-007 4.046e-007 -6.268 -6.393 -0.125 (0) - CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) - C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 (0) -Ca 1.504e-003 - Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.122 (0) - CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) - CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) - CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) - CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) - Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) - CaCO2[18O] 4.490e-009 4.494e-009 -8.348 -8.347 0.000 (0) -H(0) 1.479e-039 - H2 7.397e-040 7.405e-040 -39.131 -39.131 0.000 (0) -O(0) 1.519e-014 - O2 7.565e-015 7.573e-015 -14.121 -14.121 0.000 (0) - O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.208 -124.207 0.000 (0) -[13C](4) 5.391e-005 - H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 (0) - [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 (0) - CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) - [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 (0) - H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) - Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) - [13C]O3-2 5.937e-009 4.456e-009 -8.226 -8.351 -0.125 (0) - CaH[13C]O[18O]O+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - CaH[13C][18O]O2+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - CaH[13C]O2[18O]+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) - H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) - [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.333 -134.332 0.000 (0) -[14C](4) 4.061e-015 - H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 (0) - [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 (0) - CaH[14C]O3+ 3.420e-017 3.189e-017 -16.466 -16.496 -0.030 (0) - [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 (0) - H[14C]O[18O]O- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - H[14C]O2[18O]- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - H[14C][18O]O2- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) - Ca[14C]O3 6.236e-019 6.242e-019 -18.205 -18.205 0.000 (0) - [14C]O3-2 4.481e-019 3.364e-019 -18.349 -18.473 -0.125 (0) - CaH[14C]O2[18O]+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - CaH[14C][18O]O2+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - CaH[14C]O[18O]O+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) - H[14C]O[18O]2- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - H[14C][18O]O[18O]- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - H[14C][18O]2O- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) - [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) - HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) - HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) -[18O](0) 3.025e-017 - O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) - [18O]2 3.012e-020 3.015e-020 -19.521 -19.521 0.000 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 - [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 - [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 - [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 - [14C]H4(g) -131.47 -134.33 -2.86 [14C]H4 - [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 - [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] - [18O]2(g) -17.23 -19.52 -2.29 [18O]2 - C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 - CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] - CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 - Calcite -0.87 -9.35 -8.48 CaCO3 - CH4(g) -119.39 -122.25 -2.86 CH4 - CO2(g) -1.25 -2.72 -1.47 CO2 - CO[18O](g) -3.63 -5.42 -1.79 CO[18O] - H2(g) -35.98 -39.13 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.23 -14.12 -2.89 O2 - O[18O](g) -13.93 -16.82 -2.89 O[18O] - - -Reaction step 4. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 4 2.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 0.00e+000 - Calcite 0.00e+000 0.00e+000 0.00e+000 - CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 - Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9963 permil - R(13C) 1.10119e-002 -15.056 permil - R(14C) 7.52061e-013 63.957 pmc - R(18O) H2O(l) 1.99518e-003 -4.9985 permil - R(18O) OH- 1.92121e-003 -41.886 permil - R(18O) H3O+ 2.04131e-003 18.009 permil - R(18O) O2(aq) 1.99518e-003 -4.9985 permil - R(13C) CO2(aq) 1.09420e-002 -21.306 permil - R(14C) CO2(aq) 7.42536e-013 63.147 pmc - R(18O) CO2(aq) 2.07914e-003 36.875 permil - R(18O) HCO3- 1.99518e-003 -4.9985 permil - R(13C) HCO3- 1.10372e-002 -12.791 permil - R(14C) HCO3- 7.55512e-013 64.25 pmc - R(18O) CO3-2 1.99518e-003 -4.9985 permil - R(13C) CO3-2 1.10214e-002 -14.208 permil - R(14C) CO3-2 7.53345e-013 64.066 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7115e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.400e-003 5.384e-003 - Ca 2.006e-003 2.000e-003 - [13C] 5.947e-005 5.929e-005 - [14C] 4.061e-015 4.049e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.750 Charge balance - pe = 11.260 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 5.871e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.012e-003 - Total CO2 (mol/kg) = 5.400e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.025e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540863e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.914e-007 1.778e-007 -6.718 -6.750 -0.032 (0) - OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.525 -122.525 0.001 (0) -C(4) 5.400e-003 - HCO3- 3.868e-003 3.565e-003 -2.413 -2.448 -0.035 (0) - CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 (0) - CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) - HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) - CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) - CO3-2 1.300e-006 9.385e-007 -5.886 -6.028 -0.142 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) - CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) - CO2[18O]-2 7.783e-009 5.618e-009 -8.109 -8.250 -0.142 (0) - C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 (0) -Ca 2.006e-003 - Ca+2 1.933e-003 1.407e-003 -2.714 -2.852 -0.138 (0) - CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) - CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) - CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) - CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) -H(0) 1.356e-039 - H2 6.781e-040 6.790e-040 -39.169 -39.168 0.001 (0) -O(0) 1.806e-014 - O2 8.993e-015 9.005e-015 -14.046 -14.046 0.001 (0) - O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.486 -124.486 0.001 (0) -[13C](4) 5.947e-005 - H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 (0) - [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 (0) - CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) - H[13C]O2[18O]- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - H[13C][18O]O2- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - H[13C]O[18O]O- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) - [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 (0) - Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) - [13C]O3-2 1.433e-008 1.034e-008 -7.844 -7.985 -0.142 (0) - CaH[13C][18O]O2+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - CaH[13C]O2[18O]+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - CaH[13C]O[18O]O+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) - H[13C]O[18O]2- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - H[13C][18O]2O- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - H[13C][18O]O[18O]- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) - Ca[13C]O2[18O] 1.462e-010 1.464e-010 -9.835 -9.835 0.001 (0) - [13C]O2[18O]-2 8.578e-011 6.191e-011 -10.067 -10.208 -0.142 (0) - [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.654 -134.654 0.001 (0) -[14C](4) 4.061e-015 - H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 (0) - [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 (0) - CaH[14C]O3+ 5.236e-017 4.837e-017 -16.281 -16.315 -0.034 (0) - H[14C][18O]O2- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - H[14C]O[18O]O- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - H[14C]O2[18O]- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) - [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 (0) - Ca[14C]O3 1.669e-018 1.671e-018 -17.777 -17.777 0.001 (0) - [14C]O3-2 9.796e-019 7.070e-019 -18.009 -18.151 -0.142 (0) - CaH[14C]O2[18O]+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - CaH[14C][18O]O2+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - CaH[14C]O[18O]O+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) - H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) - Ca[14C]O2[18O] 9.991e-021 1.000e-020 -20.000 -20.000 0.001 (0) - [14C]O2[18O]-2 5.863e-021 4.232e-021 -20.232 -20.373 -0.142 (0) - [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) - CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) - CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) - CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) -[18O](0) 3.596e-017 - O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) - [18O]2 3.580e-020 3.585e-020 -19.446 -19.446 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 - [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 - [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] - [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 - [14C]H4(g) -131.79 -134.65 -2.86 [14C]H4 - [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 - [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] - [18O]2(g) -17.16 -19.45 -2.29 [18O]2 - C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 - CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] - CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 - Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -119.66 -122.52 -2.86 CH4 - CO2(g) -1.38 -2.84 -1.47 CO2 - CO[18O](g) -3.76 -5.54 -1.79 CO[18O] - H2(g) -36.02 -39.17 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.15 -14.05 -2.89 O2 - O[18O](g) -13.85 -16.75 -2.89 O[18O] - - -Reaction step 5. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 5 2.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.60e-005 - Calcite 5.50e-005 5.50e-005 9.83e-001 - CaCO2[18O](s) 3.39e-007 3.39e-007 6.05e-003 - CaCO[18O]2(s) 6.96e-010 6.96e-010 1.24e-005 - CaC[18O]3(s) 4.76e-013 4.76e-013 8.50e-009 - Ca[13C]O3(s) 6.09e-007 6.09e-007 1.09e-002 - Ca[13C]O2[18O](s) 3.75e-009 3.75e-009 6.70e-005 - Ca[13C]O[18O]2(s) 7.70e-012 7.70e-012 1.37e-007 - Ca[13C][18O]3(s) 5.27e-015 5.27e-015 9.41e-011 - Ca[14C]O3(s) 3.82e-017 3.82e-017 6.82e-013 - Ca[14C]O2[18O](s) 2.35e-019 2.35e-019 4.20e-015 - Ca[14C]O[18O]2(s) 4.82e-022 4.82e-022 8.62e-018 - Ca[14C][18O]3(s) 3.30e-025 3.29e-025 5.90e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9955 permil - R(13C) 1.10276e-002 -13.647 permil - R(14C) 6.88762e-013 58.574 pmc - R(18O) H2O(l) 1.99518e-003 -4.997 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.997 permil - R(13C) CO2(aq) 1.09487e-002 -20.706 permil - R(14C) CO2(aq) 6.78931e-013 57.738 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.997 permil - R(13C) HCO3- 1.10440e-002 -12.187 permil - R(14C) HCO3- 6.90796e-013 58.747 pmc - R(18O) CO3-2 1.99518e-003 -4.997 permil - R(13C) CO3-2 1.10281e-002 -13.604 permil - R(14C) CO3-2 6.88815e-013 58.578 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10658e-002 -10.23 permil - R(14C) Calcite 6.93535e-013 58.98 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2741e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7106e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.841e-003 5.824e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.441e-005 6.422e-005 - [14C] 4.023e-015 4.011e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.089 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.841e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.025e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.223 -123.223 0.001 (0) -C(4) 5.841e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.976e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.802e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.929e-040 - H2 4.965e-040 4.973e-040 -39.304 -39.303 0.001 (0) -O(0) 3.366e-014 - O2 1.676e-014 1.679e-014 -13.776 -13.775 0.001 (0) - O[18O] 6.689e-017 6.700e-017 -16.175 -16.174 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.184 -125.183 0.001 (0) -[13C](4) 6.441e-005 - H[13C]O3- 5.195e-005 4.753e-005 -4.284 -4.323 -0.039 (0) - [13C]O2 1.090e-005 1.092e-005 -4.962 -4.962 0.001 (0) - CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) - H[13C][18O]O2- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - H[13C]O[18O]O- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.534e-008 4.542e-008 -7.343 -7.343 0.001 (0) - [13C]O3-2 3.090e-008 2.164e-008 -7.510 -7.665 -0.155 (0) - CaH[13C][18O]O2+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - CaH[13C]O2[18O]+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.849e-010 1.295e-010 -9.733 -9.888 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.392 -135.391 0.001 (0) -[14C](4) 4.023e-015 - H[14C]O3- 3.250e-015 2.973e-015 -14.488 -14.527 -0.039 (0) - [14C]O2 6.762e-016 6.773e-016 -15.170 -15.169 0.001 (0) - CaH[14C]O3+ 6.862e-017 6.295e-017 -16.164 -16.201 -0.037 (0) - H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) - Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 (0) - [14C]O[18O] 2.812e-018 2.816e-018 -17.551 -17.550 0.001 (0) - [14C]O3-2 1.930e-018 1.352e-018 -17.715 -17.869 -0.155 (0) - CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) - Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 (0) - H[14C]O[18O]2- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - H[14C][18O]2O- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - H[14C][18O]O[18O]- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) - [14C]O2[18O]-2 1.155e-020 8.092e-021 -19.937 -20.092 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.702e-017 - O[18O] 6.689e-017 6.700e-017 -16.175 -16.174 0.001 (0) - [18O]2 6.673e-020 6.684e-020 -19.176 -19.175 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -132.53 -135.39 -2.86 [14C]H4 - [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 - [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] - [18O]2(g) -16.88 -19.17 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.36 -123.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.88 -13.77 -2.89 O2 - O[18O](g) -13.58 -16.47 -2.89 O[18O] - - -Reaction step 6. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 6 3.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.56e-004 - Calcite 5.47e-004 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.37e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.91e-009 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.73e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 6.05e-006 5.44e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.73e-008 3.35e-008 6.70e-005 - Ca[13C]O[18O]2(s) 7.65e-011 6.88e-011 1.38e-007 - Ca[13C][18O]3(s) 5.24e-014 4.71e-014 9.42e-011 - Ca[14C]O3(s) 3.49e-016 3.11e-016 6.29e-013 - Ca[14C]O2[18O](s) 2.15e-018 1.92e-018 3.87e-015 - Ca[14C]O[18O]2(s) 4.42e-021 3.93e-021 7.94e-018 - Ca[14C][18O]3(s) 3.02e-024 2.69e-024 5.44e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9954 permil - R(13C) 1.10383e-002 -12.693 permil - R(14C) 6.34987e-013 54.001 pmc - R(18O) H2O(l) 1.99518e-003 -4.9969 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9969 permil - R(13C) CO2(aq) 1.09593e-002 -19.759 permil - R(14C) CO2(aq) 6.25925e-013 53.23 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9969 permil - R(13C) HCO3- 1.10546e-002 -11.231 permil - R(14C) HCO3- 6.36863e-013 54.16 pmc - R(18O) CO3-2 1.99518e-003 -4.9969 permil - R(13C) CO3-2 1.10388e-002 -12.65 permil - R(14C) CO3-2 6.35036e-013 54.005 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10765e-002 -9.2726 permil - R(14C) Calcite 6.39388e-013 54.375 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.841e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.447e-005 6.428e-005 - [14C] 3.709e-015 3.698e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.127 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.841e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.790e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.529 -123.528 0.001 (0) -C(4) 5.841e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.327e-040 - H2 4.163e-040 4.170e-040 -39.381 -39.380 0.001 (0) -O(0) 4.786e-014 - O2 2.383e-014 2.387e-014 -13.623 -13.622 0.001 (0) - O[18O] 9.511e-017 9.526e-017 -16.022 -16.021 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.489 -125.489 0.001 (0) -[13C](4) 6.447e-005 - H[13C]O3- 5.200e-005 4.757e-005 -4.284 -4.323 -0.039 (0) - [13C]O2 1.091e-005 1.093e-005 -4.962 -4.961 0.001 (0) - CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) - H[13C]O[18O]O- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - H[13C]O2[18O]- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - H[13C][18O]O2- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) - Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) - [13C]O[18O] 4.539e-008 4.546e-008 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.092e-008 2.166e-008 -7.510 -7.664 -0.155 (0) - CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) - Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) - [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.733 -135.732 0.001 (0) -[14C](4) 3.709e-015 - H[14C]O3- 2.996e-015 2.741e-015 -14.523 -14.562 -0.039 (0) - [14C]O2 6.234e-016 6.244e-016 -15.205 -15.205 0.001 (0) - CaH[14C]O3+ 6.326e-017 5.803e-017 -16.199 -16.236 -0.037 (0) - H[14C][18O]O2- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) - H[14C]O[18O]O- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) - H[14C]O2[18O]- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) - Ca[14C]O3 3.468e-018 3.474e-018 -17.460 -17.459 0.001 (0) - [14C]O[18O] 2.592e-018 2.596e-018 -17.586 -17.586 0.001 (0) - [14C]O3-2 1.779e-018 1.246e-018 -17.750 -17.904 -0.155 (0) - CaH[14C]O2[18O]+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) - CaH[14C][18O]O2+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) - CaH[14C]O[18O]O+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) - Ca[14C]O2[18O] 2.076e-020 2.079e-020 -19.683 -19.682 0.001 (0) - H[14C][18O]2O- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) - H[14C][18O]O[18O]- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) - H[14C]O[18O]2- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) - [14C]O2[18O]-2 1.065e-020 7.460e-021 -19.973 -20.127 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.530e-017 - O[18O] 9.511e-017 9.526e-017 -16.022 -16.021 0.001 (0) - [18O]2 9.488e-020 9.503e-020 -19.023 -19.022 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -132.87 -135.73 -2.86 [14C]H4 - [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 - [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.26 -12.11 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.67 -123.53 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] - - -Reaction step 7. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 7 3.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.06e-003 - Calcite 1.04e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.39e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.31e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 8.98e-012 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.15e-005 5.45e-006 1.09e-002 - Ca[13C]O2[18O](s) 7.09e-008 3.36e-008 6.71e-005 - Ca[13C]O[18O]2(s) 1.45e-010 6.89e-011 1.38e-007 - Ca[13C][18O]3(s) 9.95e-014 4.72e-014 9.42e-011 - Ca[14C]O3(s) 6.16e-016 2.66e-016 5.83e-013 - Ca[14C]O2[18O](s) 3.79e-018 1.64e-018 3.59e-015 - Ca[14C]O[18O]2(s) 7.78e-021 3.36e-021 7.37e-018 - Ca[14C][18O]3(s) 5.32e-024 2.30e-024 5.04e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9952 permil - R(13C) 1.10474e-002 -11.877 permil - R(14C) 5.89002e-013 50.09 pmc - R(18O) H2O(l) 1.99518e-003 -4.9968 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9968 permil - R(13C) CO2(aq) 1.09684e-002 -18.949 permil - R(14C) CO2(aq) 5.80595e-013 49.375 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9968 permil - R(13C) HCO3- 1.10638e-002 -10.413 permil - R(14C) HCO3- 5.90741e-013 50.238 pmc - R(18O) CO3-2 1.99518e-003 -4.9968 permil - R(13C) CO3-2 1.10479e-002 -11.834 permil - R(14C) CO3-2 5.89047e-013 50.094 pmc - R(18O) Calcite 2.05262e-003 23.649 permil - R(13C) Calcite 1.10857e-002 -8.4535 permil - R(14C) Calcite 5.93084e-013 50.437 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2364e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5794e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.452e-005 6.433e-005 - [14C] 3.440e-015 3.430e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.169 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.806e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.866 -123.865 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.860e-040 - H2 3.430e-040 3.436e-040 -39.465 -39.464 0.001 (0) -O(0) 7.050e-014 - O2 3.511e-014 3.517e-014 -13.455 -13.454 0.001 (0) - O[18O] 1.401e-016 1.403e-016 -15.854 -15.853 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.825 -125.825 0.001 (0) -[13C](4) 6.452e-005 - H[13C]O3- 5.204e-005 4.761e-005 -4.284 -4.322 -0.039 (0) - [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 (0) - CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) - Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 (0) - [13C]O[18O] 4.542e-008 4.550e-008 -7.343 -7.342 0.001 (0) - [13C]O3-2 3.095e-008 2.168e-008 -7.509 -7.664 -0.155 (0) - CaH[13C]O[18O]O+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.611e-010 3.617e-010 -9.442 -9.442 0.001 (0) - H[13C][18O]O[18O]- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) - H[13C][18O]2O- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.853e-010 1.298e-010 -9.732 -9.887 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.102 -136.101 0.001 (0) -[14C](4) 3.440e-015 - H[14C]O3- 2.779e-015 2.542e-015 -14.556 -14.595 -0.039 (0) - [14C]O2 5.782e-016 5.792e-016 -15.238 -15.237 0.001 (0) - CaH[14C]O3+ 5.868e-017 5.383e-017 -16.232 -16.269 -0.037 (0) - H[14C][18O]O2- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) - H[14C]O[18O]O- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) - H[14C]O2[18O]- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) - Ca[14C]O3 3.217e-018 3.222e-018 -17.493 -17.492 0.001 (0) - [14C]O[18O] 2.404e-018 2.408e-018 -17.619 -17.618 0.001 (0) - [14C]O3-2 1.650e-018 1.156e-018 -17.782 -17.937 -0.155 (0) - CaH[14C]O2[18O]+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) - CaH[14C][18O]O2+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) - CaH[14C]O[18O]O+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) - Ca[14C]O2[18O] 1.925e-020 1.929e-020 -19.715 -19.715 0.001 (0) - H[14C][18O]O[18O]- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) - H[14C]O[18O]2- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) - H[14C][18O]2O- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) - [14C]O2[18O]-2 9.877e-021 6.919e-021 -20.005 -20.160 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.404e-016 - O[18O] 1.401e-016 1.403e-016 -15.854 -15.853 0.001 (0) - [18O]2 1.398e-019 1.400e-019 -18.855 -18.854 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.96 -125.82 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -133.24 -136.10 -2.86 [14C]H4 - [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 - [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -16.56 -18.85 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.30 -12.14 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.44 -6.74 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.23 -4.04 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.13 -9.44 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.00 -123.86 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.31 -39.46 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.56 -13.45 -2.89 O2 - O[18O](g) -13.26 -16.15 -2.89 O[18O] - - -Reaction step 8. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 8 4.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.56e-003 - Calcite 1.53e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 9.42e-006 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.93e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.32e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.70e-005 5.46e-006 1.09e-002 - Ca[13C]O2[18O](s) 1.04e-007 3.36e-008 6.71e-005 - Ca[13C]O[18O]2(s) 2.14e-010 6.90e-011 1.38e-007 - Ca[13C][18O]3(s) 1.47e-013 4.72e-014 9.43e-011 - Ca[14C]O3(s) 8.46e-016 2.30e-016 5.44e-013 - Ca[14C]O2[18O](s) 5.21e-018 1.42e-018 3.35e-015 - Ca[14C]O[18O]2(s) 1.07e-020 2.91e-021 6.87e-018 - Ca[14C][18O]3(s) 7.32e-024 1.99e-024 4.70e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9951 permil - R(13C) 1.10553e-002 -11.171 permil - R(14C) 5.49227e-013 46.707 pmc - R(18O) H2O(l) 1.99518e-003 -4.9966 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9966 permil - R(13C) CO2(aq) 1.09762e-002 -18.247 permil - R(14C) CO2(aq) 5.41388e-013 46.041 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9966 permil - R(13C) HCO3- 1.10717e-002 -9.7061 permil - R(14C) HCO3- 5.50849e-013 46.845 pmc - R(18O) CO3-2 1.99518e-003 -4.9966 permil - R(13C) CO3-2 1.10558e-002 -11.127 permil - R(14C) CO3-2 5.49269e-013 46.711 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.10936e-002 -7.7446 permil - R(14C) Calcite 5.53033e-013 47.031 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2811e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6763e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.457e-005 6.438e-005 - [14C] 3.208e-015 3.198e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.196 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.803e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.078 -124.077 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.072e-040 - H2 3.036e-040 3.041e-040 -39.518 -39.517 0.001 (0) -O(0) 9.001e-014 - O2 4.483e-014 4.490e-014 -13.348 -13.348 0.001 (0) - O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.037 -126.037 0.001 (0) -[13C](4) 6.457e-005 - H[13C]O3- 5.208e-005 4.765e-005 -4.283 -4.322 -0.039 (0) - [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) - H[13C][18O]O2- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) - H[13C]O[18O]O- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) - H[13C]O2[18O]- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) - Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.545e-008 4.553e-008 -7.342 -7.342 0.001 (0) - [13C]O3-2 3.097e-008 2.170e-008 -7.509 -7.664 -0.155 (0) - CaH[13C][18O]O2+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - CaH[13C]O[18O]O+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.614e-010 3.620e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.344 -136.344 0.001 (0) -[14C](4) 3.208e-015 - H[14C]O3- 2.591e-015 2.371e-015 -14.587 -14.625 -0.039 (0) - [14C]O2 5.392e-016 5.401e-016 -15.268 -15.268 0.001 (0) - CaH[14C]O3+ 5.472e-017 5.019e-017 -16.262 -16.299 -0.037 (0) - H[14C][18O]O2- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) - H[14C]O[18O]O- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) - H[14C]O2[18O]- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) - Ca[14C]O3 3.000e-018 3.005e-018 -17.523 -17.522 0.001 (0) - [14C]O[18O] 2.242e-018 2.246e-018 -17.649 -17.649 0.001 (0) - [14C]O3-2 1.539e-018 1.078e-018 -17.813 -17.967 -0.155 (0) - CaH[14C]O2[18O]+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) - CaH[14C][18O]O2+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) - CaH[14C]O[18O]O+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) - Ca[14C]O2[18O] 1.795e-020 1.798e-020 -19.746 -19.745 0.001 (0) - H[14C]O[18O]2- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) - H[14C][18O]2O- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) - H[14C][18O]O[18O]- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) - [14C]O2[18O]-2 9.210e-021 6.452e-021 -20.036 -20.190 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.792e-016 - O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 (0) - [18O]2 1.784e-019 1.787e-019 -18.748 -18.748 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 - [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 - [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.33 -12.17 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.48 -6.77 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.26 -4.07 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.16 -9.47 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.22 -124.08 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.46 -13.35 -2.89 O2 - O[18O](g) -13.16 -16.05 -2.89 O[18O] - - -Reaction step 9. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 9 4.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.06e-003 - Calcite 2.02e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.24e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.55e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.75e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.24e-005 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 1.38e-007 3.37e-008 6.72e-005 - Ca[13C]O[18O]2(s) 2.84e-010 6.91e-011 1.38e-007 - Ca[13C][18O]3(s) 1.94e-013 4.73e-014 9.44e-011 - Ca[14C]O3(s) 1.05e-015 2.01e-016 5.09e-013 - Ca[14C]O2[18O](s) 6.45e-018 1.24e-018 3.14e-015 - Ca[14C]O[18O]2(s) 1.32e-020 2.54e-021 6.44e-018 - Ca[14C][18O]3(s) 9.05e-024 1.74e-024 4.40e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.995 permil - R(13C) 1.10622e-002 -10.553 permil - R(14C) 5.14484e-013 43.753 pmc - R(18O) H2O(l) 1.99518e-003 -4.9965 permil - R(18O) OH- 1.92121e-003 -41.884 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9965 permil - R(13C) CO2(aq) 1.09830e-002 -17.634 permil - R(14C) CO2(aq) 5.07141e-013 43.128 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9965 permil - R(13C) HCO3- 1.10786e-002 -9.0879 permil - R(14C) HCO3- 5.16004e-013 43.882 pmc - R(18O) CO3-2 1.99518e-003 -4.9965 permil - R(13C) CO3-2 1.10627e-002 -10.51 permil - R(14C) CO3-2 5.14524e-013 43.756 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11005e-002 -7.1253 permil - R(14C) Calcite 5.18050e-013 44.056 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6167e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.461e-005 6.442e-005 - [14C] 3.005e-015 2.996e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.152 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.790e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.731 -123.730 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.958 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.413e-040 - H2 3.706e-040 3.712e-040 -39.431 -39.430 0.001 (0) -O(0) 6.039e-014 - O2 3.007e-014 3.012e-014 -13.522 -13.521 0.001 (0) - O[18O] 1.200e-016 1.202e-016 -15.921 -15.920 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.690 -125.690 0.001 (0) -[13C](4) 6.461e-005 - H[13C]O3- 5.211e-005 4.768e-005 -4.283 -4.322 -0.039 (0) - [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.100e-006 1.009e-006 -5.958 -5.996 -0.037 (0) - H[13C]O[18O]O- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) - H[13C]O2[18O]- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) - H[13C][18O]O2- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) - Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.548e-008 4.556e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.099e-008 2.171e-008 -7.509 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) - CaH[13C]O[18O]O+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.616e-010 3.622e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - H[13C][18O]2O- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - H[13C]O[18O]2- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) - [13C]O2[18O]-2 1.855e-010 1.300e-010 -9.732 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.026 -136.025 0.001 (0) -[14C](4) 3.005e-015 - H[14C]O3- 2.427e-015 2.221e-015 -14.615 -14.654 -0.039 (0) - [14C]O2 5.051e-016 5.059e-016 -15.297 -15.296 0.001 (0) - CaH[14C]O3+ 5.126e-017 4.702e-017 -16.290 -16.328 -0.037 (0) - H[14C][18O]O2- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) - H[14C]O[18O]O- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) - H[14C]O2[18O]- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) - Ca[14C]O3 2.810e-018 2.814e-018 -17.551 -17.551 0.001 (0) - [14C]O[18O] 2.100e-018 2.104e-018 -17.678 -17.677 0.001 (0) - [14C]O3-2 1.441e-018 1.010e-018 -17.841 -17.996 -0.155 (0) - CaH[14C]O2[18O]+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) - CaH[14C][18O]O2+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) - CaH[14C]O[18O]O+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) - Ca[14C]O2[18O] 1.682e-020 1.685e-020 -19.774 -19.774 0.001 (0) - H[14C][18O]2O- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) - H[14C][18O]O[18O]- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) - H[14C]O[18O]2- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) - [14C]O2[18O]-2 8.628e-021 6.044e-021 -20.064 -20.219 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.202e-016 - O[18O] 1.200e-016 1.202e-016 -15.921 -15.920 0.001 (0) - [18O]2 1.197e-019 1.199e-019 -18.922 -18.921 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.83 -125.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -133.17 -136.03 -2.86 [14C]H4 - [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 - [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] - [18O]2(g) -16.63 -18.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.36 -12.20 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.50 -6.80 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.29 -4.10 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.19 -9.50 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.87 -123.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.28 -39.43 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.63 -13.52 -2.89 O2 - O[18O](g) -13.33 -16.22 -2.89 O[18O] - - -Reaction step 10. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 10 5.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.56e-003 - Calcite 2.51e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.55e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.18e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.17e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.79e-005 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 1.72e-007 3.37e-008 6.72e-005 - Ca[13C]O[18O]2(s) 3.53e-010 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 2.41e-013 4.73e-014 9.44e-011 - Ca[14C]O3(s) 1.22e-015 1.77e-016 4.79e-013 - Ca[14C]O2[18O](s) 7.54e-018 1.09e-018 2.95e-015 - Ca[14C]O[18O]2(s) 1.55e-020 2.24e-021 6.05e-018 - Ca[14C][18O]3(s) 1.06e-023 1.53e-024 4.14e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9948 permil - R(13C) 1.10683e-002 -10.009 permil - R(14C) 4.83875e-013 41.15 pmc - R(18O) H2O(l) 1.99518e-003 -4.9963 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.011 permil - R(18O) O2(aq) 1.99518e-003 -4.9963 permil - R(13C) CO2(aq) 1.09891e-002 -17.094 permil - R(14C) CO2(aq) 4.76969e-013 40.562 pmc - R(18O) CO2(aq) 2.07915e-003 36.877 permil - R(18O) HCO3- 1.99518e-003 -4.9963 permil - R(13C) HCO3- 1.10847e-002 -8.5432 permil - R(14C) HCO3- 4.85304e-013 41.271 pmc - R(18O) CO3-2 1.99518e-003 -4.9963 permil - R(13C) CO3-2 1.10688e-002 -9.966 permil - R(14C) CO3-2 4.83913e-013 41.153 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11066e-002 -6.5794 permil - R(14C) Calcite 4.87229e-013 41.435 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6913e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.464e-005 6.445e-005 - [14C] 2.826e-015 2.818e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.188 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.783e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.016 -124.015 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.292e-040 - H2 3.146e-040 3.151e-040 -39.502 -39.502 0.001 (0) -O(0) 8.383e-014 - O2 4.175e-014 4.182e-014 -13.379 -13.379 0.001 (0) - O[18O] 1.666e-016 1.669e-016 -15.778 -15.778 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.975 -125.974 0.001 (0) -[13C](4) 6.464e-005 - H[13C]O3- 5.214e-005 4.770e-005 -4.283 -4.321 -0.039 (0) - [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) - H[13C]O2[18O]- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) - H[13C][18O]O2- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) - Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 (0) - [13C]O[18O] 4.551e-008 4.558e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.101e-008 2.172e-008 -7.509 -7.663 -0.155 (0) - CaH[13C]O[18O]O+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - CaH[13C][18O]O2+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - CaH[13C]O2[18O]+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) - Ca[13C]O2[18O] 3.618e-010 3.624e-010 -9.442 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.856e-010 1.300e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.337 -136.337 0.001 (0) -[14C](4) 2.826e-015 - H[14C]O3- 2.283e-015 2.088e-015 -14.642 -14.680 -0.039 (0) - [14C]O2 4.750e-016 4.758e-016 -15.323 -15.323 0.001 (0) - CaH[14C]O3+ 4.821e-017 4.422e-017 -16.317 -16.354 -0.037 (0) - H[14C][18O]O2- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) - H[14C]O[18O]O- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) - H[14C]O2[18O]- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) - Ca[14C]O3 2.643e-018 2.647e-018 -17.578 -17.577 0.001 (0) - [14C]O[18O] 1.975e-018 1.978e-018 -17.704 -17.704 0.001 (0) - [14C]O3-2 1.356e-018 9.497e-019 -17.868 -18.022 -0.155 (0) - CaH[14C]O2[18O]+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) - CaH[14C][18O]O2+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) - CaH[14C]O[18O]O+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) - Ca[14C]O2[18O] 1.582e-020 1.584e-020 -19.801 -19.800 0.001 (0) - H[14C][18O]O[18O]- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) - H[14C]O[18O]2- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) - H[14C][18O]2O- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) - [14C]O2[18O]-2 8.114e-021 5.684e-021 -20.091 -20.245 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.669e-016 - O[18O] 1.666e-016 1.669e-016 -15.778 -15.778 0.001 (0) - [18O]2 1.662e-019 1.665e-019 -18.779 -18.779 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.11 -125.97 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 - [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 - [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] - [18O]2(g) -16.49 -18.78 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.38 -12.23 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.53 -6.83 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.32 -4.13 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.22 -9.53 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.16 -124.02 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.35 -39.50 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.49 -13.38 -2.89 O2 - O[18O](g) -13.19 -16.08 -2.89 O[18O] - - -Reaction step 11. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 11 5.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.06e-003 - Calcite 3.00e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.85e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.80e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.60e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.34e-005 5.47e-006 1.09e-002 - Ca[13C]O2[18O](s) 2.06e-007 3.37e-008 6.73e-005 - Ca[13C]O[18O]2(s) 4.22e-010 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 2.89e-013 4.73e-014 9.45e-011 - Ca[14C]O3(s) 1.38e-015 1.57e-016 4.52e-013 - Ca[14C]O2[18O](s) 8.51e-018 9.68e-019 2.78e-015 - Ca[14C]O[18O]2(s) 1.75e-020 1.99e-021 5.71e-018 - Ca[14C][18O]3(s) 1.19e-023 1.36e-024 3.91e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9947 permil - R(13C) 1.10737e-002 -9.5264 permil - R(14C) 4.56704e-013 38.839 pmc - R(18O) H2O(l) 1.99518e-003 -4.9962 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9962 permil - R(13C) CO2(aq) 1.09944e-002 -16.615 permil - R(14C) CO2(aq) 4.50186e-013 38.285 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9962 permil - R(13C) HCO3- 1.10901e-002 -8.0594 permil - R(14C) HCO3- 4.58053e-013 38.954 pmc - R(18O) CO3-2 1.99518e-003 -4.9962 permil - R(13C) CO3-2 1.10742e-002 -9.4829 permil - R(14C) CO3-2 4.56739e-013 38.842 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11121e-002 -6.0947 permil - R(14C) Calcite 4.59869e-013 39.108 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7165e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.467e-005 6.448e-005 - [14C] 2.667e-015 2.660e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.192 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.785e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.047 -124.047 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.179e-040 - H2 3.089e-040 3.094e-040 -39.510 -39.509 0.001 (0) -O(0) 8.692e-014 - O2 4.329e-014 4.336e-014 -13.364 -13.363 0.001 (0) - O[18O] 1.727e-016 1.730e-016 -15.763 -15.762 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.006 -126.006 0.001 (0) -[13C](4) 6.467e-005 - H[13C]O3- 5.217e-005 4.773e-005 -4.283 -4.321 -0.039 (0) - [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) - Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 (0) - [13C]O[18O] 4.553e-008 4.560e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.102e-008 2.173e-008 -7.508 -7.663 -0.155 (0) - CaH[13C][18O]O2+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 (0) - H[13C][18O]O[18O]- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.394 -136.393 0.001 (0) -[14C](4) 2.667e-015 - H[14C]O3- 2.155e-015 1.971e-015 -14.667 -14.705 -0.039 (0) - [14C]O2 4.483e-016 4.491e-016 -15.348 -15.348 0.001 (0) - CaH[14C]O3+ 4.550e-017 4.174e-017 -16.342 -16.379 -0.037 (0) - H[14C][18O]O2- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) - H[14C]O[18O]O- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) - H[14C]O2[18O]- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) - Ca[14C]O3 2.494e-018 2.498e-018 -17.603 -17.602 0.001 (0) - [14C]O[18O] 1.864e-018 1.867e-018 -17.729 -17.729 0.001 (0) - [14C]O3-2 1.280e-018 8.964e-019 -17.893 -18.048 -0.155 (0) - CaH[14C]O2[18O]+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) - CaH[14C][18O]O2+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) - CaH[14C]O[18O]O+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) - Ca[14C]O2[18O] 1.493e-020 1.495e-020 -19.826 -19.825 0.001 (0) - H[14C]O[18O]2- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) - H[14C][18O]2O- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) - H[14C][18O]O[18O]- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) - [14C]O2[18O]-2 7.659e-021 5.365e-021 -20.116 -20.270 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.731e-016 - O[18O] 1.727e-016 1.730e-016 -15.763 -15.762 0.001 (0) - [18O]2 1.723e-019 1.726e-019 -18.764 -18.763 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 - [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 - [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -16.47 -18.76 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.19 -124.05 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.36 -39.51 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.47 -13.36 -2.89 O2 - O[18O](g) -13.17 -16.06 -2.89 O[18O] - - -Reaction step 12. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 12 6.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.56e-003 - Calcite 3.50e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.15e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.42e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.02e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.89e-005 5.48e-006 1.09e-002 - Ca[13C]O2[18O](s) 2.39e-007 3.37e-008 6.73e-005 - Ca[13C]O[18O]2(s) 4.91e-010 6.92e-011 1.38e-007 - Ca[13C][18O]3(s) 3.36e-013 4.74e-014 9.45e-011 - Ca[14C]O3(s) 1.52e-015 1.41e-016 4.28e-013 - Ca[14C]O2[18O](s) 9.37e-018 8.65e-019 2.64e-015 - Ca[14C]O[18O]2(s) 1.92e-020 1.78e-021 5.41e-018 - Ca[14C][18O]3(s) 1.32e-023 1.22e-024 3.70e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99518e-003 -4.9946 permil - R(13C) 1.10785e-002 -9.0946 permil - R(14C) 4.32422e-013 36.774 pmc - R(18O) H2O(l) 1.99518e-003 -4.9961 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9961 permil - R(13C) CO2(aq) 1.09992e-002 -16.186 permil - R(14C) CO2(aq) 4.26250e-013 36.249 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9961 permil - R(13C) HCO3- 1.10949e-002 -7.627 permil - R(14C) HCO3- 4.33699e-013 36.883 pmc - R(18O) CO3-2 1.99518e-003 -4.9961 permil - R(13C) CO3-2 1.10790e-002 -9.0512 permil - R(14C) CO3-2 4.32455e-013 36.777 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11169e-002 -5.6615 permil - R(14C) Calcite 4.35419e-013 37.029 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6473e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.470e-005 6.451e-005 - [14C] 2.525e-015 2.518e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.198 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.780e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.092 -124.091 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.022e-040 - H2 3.011e-040 3.016e-040 -39.521 -39.521 0.001 (0) -O(0) 9.151e-014 - O2 4.557e-014 4.565e-014 -13.341 -13.341 0.001 (0) - O[18O] 1.819e-016 1.822e-016 -15.740 -15.740 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.051 -126.050 0.001 (0) -[13C](4) 6.470e-005 - H[13C]O3- 5.219e-005 4.775e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.095e-005 1.097e-005 -4.960 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 (0) - [13C]O[18O] 4.555e-008 4.562e-008 -7.342 -7.341 0.001 (0) - [13C]O3-2 3.104e-008 2.174e-008 -7.508 -7.663 -0.155 (0) - CaH[13C]O2[18O]+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.621e-010 3.627e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.858e-010 1.301e-010 -9.731 -9.886 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.462 -136.462 0.001 (0) -[14C](4) 2.525e-015 - H[14C]O3- 2.040e-015 1.866e-015 -14.690 -14.729 -0.039 (0) - [14C]O2 4.245e-016 4.252e-016 -15.372 -15.371 0.001 (0) - CaH[14C]O3+ 4.308e-017 3.952e-017 -16.366 -16.403 -0.037 (0) - H[14C][18O]O2- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) - H[14C]O[18O]O- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) - H[14C]O2[18O]- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) - Ca[14C]O3 2.362e-018 2.365e-018 -17.627 -17.626 0.001 (0) - [14C]O[18O] 1.765e-018 1.768e-018 -17.753 -17.753 0.001 (0) - [14C]O3-2 1.211e-018 8.487e-019 -17.917 -18.071 -0.155 (0) - CaH[14C]O2[18O]+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) - CaH[14C][18O]O2+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) - CaH[14C]O[18O]O+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) - Ca[14C]O2[18O] 1.414e-020 1.416e-020 -19.850 -19.849 0.001 (0) - H[14C][18O]2O- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) - H[14C][18O]O[18O]- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) - H[14C]O[18O]2- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) - [14C]O2[18O]-2 7.251e-021 5.080e-021 -20.140 -20.294 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.822e-016 - O[18O] 1.819e-016 1.822e-016 -15.740 -15.740 0.001 (0) - [18O]2 1.814e-019 1.817e-019 -18.741 -18.741 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 - [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 - [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] - [18O]2(g) -16.45 -18.74 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.43 -12.28 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.58 -6.88 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.37 -4.18 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.27 -9.58 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.23 -124.09 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.45 -13.34 -2.89 O2 - O[18O](g) -13.15 -16.04 -2.89 O[18O] - - -Reaction step 13. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 13 6.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.06e-003 - Calcite 3.99e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.46e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.04e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.45e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.43e-005 5.48e-006 1.09e-002 - Ca[13C]O2[18O](s) 2.73e-007 3.38e-008 6.73e-005 - Ca[13C]O[18O]2(s) 5.60e-010 6.93e-011 1.38e-007 - Ca[13C][18O]3(s) 3.83e-013 4.74e-014 9.45e-011 - Ca[14C]O3(s) 1.65e-015 1.26e-016 4.06e-013 - Ca[14C]O2[18O](s) 1.01e-017 7.78e-019 2.50e-015 - Ca[14C]O[18O]2(s) 2.08e-020 1.60e-021 5.14e-018 - Ca[14C][18O]3(s) 1.43e-023 1.09e-024 3.51e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9944 permil - R(13C) 1.10829e-002 -8.7063 permil - R(14C) 4.10592e-013 34.918 pmc - R(18O) H2O(l) 1.99518e-003 -4.9959 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9959 permil - R(13C) CO2(aq) 1.10035e-002 -15.801 permil - R(14C) CO2(aq) 4.04732e-013 34.419 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9959 permil - R(13C) HCO3- 1.10993e-002 -7.2382 permil - R(14C) HCO3- 4.11805e-013 35.021 pmc - R(18O) CO3-2 1.99518e-003 -4.9959 permil - R(13C) CO3-2 1.10833e-002 -8.6629 permil - R(14C) CO3-2 4.10624e-013 34.92 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11213e-002 -5.2719 permil - R(14C) Calcite 4.13438e-013 35.16 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2595e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7596e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.473e-005 6.454e-005 - [14C] 2.398e-015 2.391e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.232 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.790e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.366 -124.366 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.142e-040 - H2 2.571e-040 2.575e-040 -39.590 -39.589 0.001 (0) -O(0) 1.255e-013 - O2 6.249e-014 6.259e-014 -13.204 -13.203 0.001 (0) - O[18O] 2.494e-016 2.498e-016 -15.603 -15.602 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.325 -126.324 0.001 (0) -[13C](4) 6.473e-005 - H[13C]O3- 5.221e-005 4.776e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.096e-005 1.098e-005 -4.960 -4.960 0.001 (0) - CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.557e-008 4.564e-008 -7.341 -7.341 0.001 (0) - [13C]O3-2 3.105e-008 2.175e-008 -7.508 -7.663 -0.155 (0) - CaH[13C]O[18O]O+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.623e-010 3.629e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.759 -136.758 0.001 (0) -[14C](4) 2.398e-015 - H[14C]O3- 1.937e-015 1.772e-015 -14.713 -14.752 -0.039 (0) - [14C]O2 4.031e-016 4.037e-016 -15.395 -15.394 0.001 (0) - CaH[14C]O3+ 4.090e-017 3.752e-017 -16.388 -16.426 -0.037 (0) - H[14C][18O]O2- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) - H[14C]O[18O]O- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) - H[14C]O2[18O]- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) - Ca[14C]O3 2.242e-018 2.246e-018 -17.649 -17.649 0.001 (0) - [14C]O[18O] 1.676e-018 1.679e-018 -17.776 -17.775 0.001 (0) - [14C]O3-2 1.150e-018 8.058e-019 -17.939 -18.094 -0.155 (0) - CaH[14C]O2[18O]+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) - CaH[14C][18O]O2+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) - CaH[14C]O[18O]O+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) - Ca[14C]O2[18O] 1.342e-020 1.344e-020 -19.872 -19.871 0.001 (0) - H[14C][18O]O[18O]- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) - H[14C]O[18O]2- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) - H[14C][18O]2O- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) - [14C]O2[18O]-2 6.885e-021 4.823e-021 -20.162 -20.317 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.499e-016 - O[18O] 2.494e-016 2.498e-016 -15.603 -15.602 0.001 (0) - [18O]2 2.488e-019 2.492e-019 -18.604 -18.604 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -133.90 -136.76 -2.86 [14C]H4 - [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 - [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.45 -12.30 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.60 -6.90 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.39 -4.20 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.29 -9.60 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.51 -124.37 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] - - -Reaction step 14. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 14 7.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.56e-003 - Calcite 4.48e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.76e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.66e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.87e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.98e-005 5.48e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.07e-007 3.38e-008 6.73e-005 - Ca[13C]O[18O]2(s) 6.30e-010 6.93e-011 1.38e-007 - Ca[13C][18O]3(s) 4.31e-013 4.74e-014 9.46e-011 - Ca[14C]O3(s) 1.76e-015 1.14e-016 3.87e-013 - Ca[14C]O2[18O](s) 1.09e-017 7.03e-019 2.38e-015 - Ca[14C]O[18O]2(s) 2.23e-020 1.44e-021 4.89e-018 - Ca[14C][18O]3(s) 1.52e-023 9.88e-025 3.35e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9943 permil - R(13C) 1.10868e-002 -8.3553 permil - R(14C) 3.90860e-013 33.24 pmc - R(18O) H2O(l) 1.99518e-003 -4.9958 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9958 permil - R(13C) CO2(aq) 1.10074e-002 -15.452 permil - R(14C) CO2(aq) 3.85281e-013 32.765 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9958 permil - R(13C) HCO3- 1.11032e-002 -6.8866 permil - R(14C) HCO3- 3.92014e-013 33.338 pmc - R(18O) CO3-2 1.99518e-003 -4.9958 permil - R(13C) CO3-2 1.10873e-002 -8.3119 permil - R(14C) CO3-2 3.90890e-013 33.242 pmc - R(18O) Calcite 2.05262e-003 23.65 permil - R(13C) Calcite 1.11252e-002 -4.9196 permil - R(14C) Calcite 3.93569e-013 33.47 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2895e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6314e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.475e-005 6.456e-005 - [14C] 2.283e-015 2.276e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.225 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.784e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.312 -124.311 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.307e-040 - H2 2.653e-040 2.658e-040 -39.576 -39.575 0.001 (0) -O(0) 1.178e-013 - O2 5.868e-014 5.878e-014 -13.231 -13.231 0.001 (0) - O[18O] 2.342e-016 2.346e-016 -15.630 -15.630 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.270 -126.269 0.001 (0) -[13C](4) 6.475e-005 - H[13C]O3- 5.223e-005 4.778e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C][18O]O2- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) - H[13C]O[18O]O- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.558e-008 4.566e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.106e-008 2.176e-008 -7.508 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.859e-010 1.302e-010 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.726 -136.725 0.001 (0) -[14C](4) 2.283e-015 - H[14C]O3- 1.844e-015 1.687e-015 -14.734 -14.773 -0.039 (0) - [14C]O2 3.837e-016 3.843e-016 -15.416 -15.415 0.001 (0) - CaH[14C]O3+ 3.894e-017 3.572e-017 -16.410 -16.447 -0.037 (0) - H[14C][18O]O2- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) - H[14C]O[18O]O- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) - H[14C]O2[18O]- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) - Ca[14C]O3 2.135e-018 2.138e-018 -17.671 -17.670 0.001 (0) - [14C]O[18O] 1.595e-018 1.598e-018 -17.797 -17.796 0.001 (0) - [14C]O3-2 1.095e-018 7.671e-019 -17.961 -18.115 -0.155 (0) - CaH[14C]O2[18O]+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) - CaH[14C][18O]O2+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) - CaH[14C]O[18O]O+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) - Ca[14C]O2[18O] 1.278e-020 1.280e-020 -19.894 -19.893 0.001 (0) - H[14C]O[18O]2- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) - H[14C][18O]2O- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) - H[14C][18O]O[18O]- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) - [14C]O2[18O]-2 6.554e-021 4.592e-021 -20.183 -20.338 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.346e-016 - O[18O] 2.342e-016 2.346e-016 -15.630 -15.630 0.001 (0) - [18O]2 2.336e-019 2.340e-019 -18.632 -18.631 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.41 -126.27 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 - [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 - [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -16.34 -18.63 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.62 -6.92 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.41 -4.22 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.45 -124.31 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.34 -13.23 -2.89 O2 - O[18O](g) -13.04 -15.93 -2.89 O[18O] - - -Reaction step 15. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 15 7.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.06e-003 - Calcite 4.97e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.06e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.28e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.30e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.53e-005 5.49e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.41e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 6.99e-010 6.93e-011 1.38e-007 - Ca[13C][18O]3(s) 4.78e-013 4.74e-014 9.46e-011 - Ca[14C]O3(s) 1.87e-015 1.04e-016 3.69e-013 - Ca[14C]O2[18O](s) 1.15e-017 6.39e-019 2.27e-015 - Ca[14C]O[18O]2(s) 2.36e-020 1.31e-021 4.67e-018 - Ca[14C][18O]3(s) 1.61e-023 8.97e-025 3.19e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9941 permil - R(13C) 1.10904e-002 -8.0364 permil - R(14C) 3.72937e-013 31.715 pmc - R(18O) H2O(l) 1.99518e-003 -4.9957 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9957 permil - R(13C) CO2(aq) 1.10110e-002 -15.135 permil - R(14C) CO2(aq) 3.67615e-013 31.263 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9957 permil - R(13C) HCO3- 1.11068e-002 -6.5673 permil - R(14C) HCO3- 3.74039e-013 31.809 pmc - R(18O) CO3-2 1.99518e-003 -4.9957 permil - R(13C) CO3-2 1.10908e-002 -7.993 permil - R(14C) CO3-2 3.72966e-013 31.718 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11288e-002 -4.5996 permil - R(14C) Calcite 3.75522e-013 31.935 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6998e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.477e-005 6.458e-005 - [14C] 2.178e-015 2.172e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.800e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.976 -123.975 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.438e-040 - H2 3.219e-040 3.224e-040 -39.492 -39.492 0.001 (0) -O(0) 8.006e-014 - O2 3.987e-014 3.994e-014 -13.399 -13.399 0.001 (0) - O[18O] 1.591e-016 1.594e-016 -15.798 -15.798 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.934 -125.934 0.001 (0) -[13C](4) 6.477e-005 - H[13C]O3- 5.224e-005 4.780e-005 -4.282 -4.321 -0.039 (0) - [13C]O2 1.097e-005 1.098e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C]O[18O]O- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) - H[13C]O2[18O]- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) - H[13C][18O]O2- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) - Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.560e-008 4.567e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.107e-008 2.177e-008 -7.508 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.625e-010 3.631e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.731 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.411 -136.410 0.001 (0) -[14C](4) 2.178e-015 - H[14C]O3- 1.759e-015 1.610e-015 -14.755 -14.793 -0.039 (0) - [14C]O2 3.661e-016 3.667e-016 -15.436 -15.436 0.001 (0) - CaH[14C]O3+ 3.715e-017 3.408e-017 -16.430 -16.467 -0.037 (0) - H[14C][18O]O2- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) - H[14C]O[18O]O- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) - H[14C]O2[18O]- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) - Ca[14C]O3 2.037e-018 2.040e-018 -17.691 -17.690 0.001 (0) - [14C]O[18O] 1.522e-018 1.525e-018 -17.817 -17.817 0.001 (0) - [14C]O3-2 1.045e-018 7.319e-019 -17.981 -18.136 -0.155 (0) - CaH[14C]O2[18O]+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) - CaH[14C][18O]O2+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) - CaH[14C]O[18O]O+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) - Ca[14C]O2[18O] 1.219e-020 1.221e-020 -19.914 -19.913 0.001 (0) - H[14C][18O]2O- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) - H[14C][18O]O[18O]- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) - H[14C]O[18O]2- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) - [14C]O2[18O]-2 6.254e-021 4.381e-021 -20.204 -20.358 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.594e-016 - O[18O] 1.591e-016 1.594e-016 -15.798 -15.798 0.001 (0) - [18O]2 1.587e-019 1.590e-019 -18.799 -18.799 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -133.55 -136.41 -2.86 [14C]H4 - [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 - [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.50 -12.34 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.64 -6.94 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.43 -4.24 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.33 -9.64 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.12 -123.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] - - -Reaction step 16. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 16 8.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 5.56e-003 - Calcite 5.46e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.36e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 6.90e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.72e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 6.08e-005 5.49e-006 1.09e-002 - Ca[13C]O2[18O](s) 3.74e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 7.68e-010 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 5.26e-013 4.75e-014 9.46e-011 - Ca[14C]O3(s) 1.96e-015 9.46e-017 3.53e-013 - Ca[14C]O2[18O](s) 1.21e-017 5.83e-019 2.17e-015 - Ca[14C]O[18O]2(s) 2.48e-020 1.20e-021 4.46e-018 - Ca[14C][18O]3(s) 1.70e-023 8.18e-025 3.05e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.994 permil - R(13C) 1.10936e-002 -7.7455 permil - R(14C) 3.56587e-013 30.325 pmc - R(18O) H2O(l) 1.99518e-003 -4.9955 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9955 permil - R(13C) CO2(aq) 1.10142e-002 -14.847 permil - R(14C) CO2(aq) 3.51497e-013 29.892 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9955 permil - R(13C) HCO3- 1.11100e-002 -6.2759 permil - R(14C) HCO3- 3.57640e-013 30.414 pmc - R(18O) CO3-2 1.99518e-003 -4.9955 permil - R(13C) CO3-2 1.10941e-002 -7.702 permil - R(14C) CO3-2 3.56614e-013 30.327 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11320e-002 -4.3077 permil - R(14C) Calcite 3.59058e-013 30.535 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6652e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.479e-005 6.460e-005 - [14C] 2.083e-015 2.076e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.227 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.815e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.327 -124.326 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.260e-040 - H2 2.630e-040 2.634e-040 -39.580 -39.579 0.001 (0) -O(0) 1.199e-013 - O2 5.974e-014 5.983e-014 -13.224 -13.223 0.001 (0) - O[18O] 2.384e-016 2.388e-016 -15.623 -15.622 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.285 -126.285 0.001 (0) -[13C](4) 6.479e-005 - H[13C]O3- 5.226e-005 4.781e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) - H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) - H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.561e-008 4.569e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.108e-008 2.177e-008 -7.508 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) - [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.781 -136.781 0.001 (0) -[14C](4) 2.083e-015 - H[14C]O3- 1.682e-015 1.539e-015 -14.774 -14.813 -0.039 (0) - [14C]O2 3.500e-016 3.506e-016 -15.456 -15.455 0.001 (0) - CaH[14C]O3+ 3.552e-017 3.259e-017 -16.449 -16.487 -0.037 (0) - H[14C][18O]O2- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) - H[14C]O[18O]O- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) - H[14C]O2[18O]- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) - Ca[14C]O3 1.947e-018 1.951e-018 -17.711 -17.710 0.001 (0) - [14C]O[18O] 1.456e-018 1.458e-018 -17.837 -17.836 0.001 (0) - [14C]O3-2 9.990e-019 6.998e-019 -18.000 -18.155 -0.155 (0) - CaH[14C]O2[18O]+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) - CaH[14C][18O]O2+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) - CaH[14C]O[18O]O+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) - Ca[14C]O2[18O] 1.166e-020 1.168e-020 -19.933 -19.933 0.001 (0) - H[14C][18O]O[18O]- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) - H[14C]O[18O]2- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) - H[14C][18O]2O- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) - [14C]O2[18O]-2 5.980e-021 4.189e-021 -20.223 -20.378 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.388e-016 - O[18O] 2.384e-016 2.388e-016 -15.623 -15.622 0.001 (0) - [18O]2 2.378e-019 2.382e-019 -18.624 -18.623 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.42 -126.28 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -133.92 -136.78 -2.86 [14C]H4 - [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 - [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] - [18O]2(g) -16.33 -18.62 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.52 -12.36 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.47 -124.33 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] - - -Reaction step 17. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 17 8.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 6.06e-003 - Calcite 5.95e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.67e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 7.52e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 5.15e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 6.63e-005 5.49e-006 1.09e-002 - Ca[13C]O2[18O](s) 4.08e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 8.38e-010 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 5.73e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.05e-015 8.67e-017 3.38e-013 - Ca[14C]O2[18O](s) 1.26e-017 5.34e-019 2.08e-015 - Ca[14C]O[18O]2(s) 2.59e-020 1.10e-021 4.27e-018 - Ca[14C][18O]3(s) 1.77e-023 7.50e-025 2.92e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9939 permil - R(13C) 1.10966e-002 -7.4789 permil - R(14C) 3.41609e-013 29.051 pmc - R(18O) H2O(l) 1.99518e-003 -4.9954 permil - R(18O) OH- 1.92122e-003 -41.883 permil - R(18O) H3O+ 2.04132e-003 18.012 permil - R(18O) O2(aq) 1.99518e-003 -4.9954 permil - R(13C) CO2(aq) 1.10172e-002 -14.582 permil - R(14C) CO2(aq) 3.36734e-013 28.637 pmc - R(18O) CO2(aq) 2.07915e-003 36.878 permil - R(18O) HCO3- 1.99518e-003 -4.9954 permil - R(13C) HCO3- 1.11130e-002 -6.0089 permil - R(14C) HCO3- 3.42618e-013 29.137 pmc - R(18O) CO3-2 1.99518e-003 -4.9954 permil - R(13C) CO3-2 1.10971e-002 -7.4354 permil - R(14C) CO3-2 3.41636e-013 29.053 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11350e-002 -4.0402 permil - R(14C) Calcite 3.43977e-013 29.253 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.481e-005 6.462e-005 - [14C] 1.995e-015 1.989e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.230 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.822e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.354 -124.353 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.180e-040 - H2 2.590e-040 2.594e-040 -39.587 -39.586 0.001 (0) -O(0) 1.237e-013 - O2 6.158e-014 6.168e-014 -13.211 -13.210 0.001 (0) - O[18O] 2.457e-016 2.461e-016 -15.610 -15.609 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.312 -126.311 0.001 (0) -[13C](4) 6.481e-005 - H[13C]O3- 5.227e-005 4.782e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 (0) - H[13C][18O]O2- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 (0) - [13C]O[18O] 4.562e-008 4.570e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) - Ca[13C]O2[18O] 3.627e-010 3.633e-010 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.826 -136.826 0.001 (0) -[14C](4) 1.995e-015 - H[14C]O3- 1.612e-015 1.474e-015 -14.793 -14.831 -0.039 (0) - [14C]O2 3.353e-016 3.359e-016 -15.475 -15.474 0.001 (0) - CaH[14C]O3+ 3.403e-017 3.122e-017 -16.468 -16.506 -0.037 (0) - H[14C][18O]O2- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) - H[14C]O[18O]O- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) - H[14C]O2[18O]- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) - Ca[14C]O3 1.866e-018 1.869e-018 -17.729 -17.728 0.001 (0) - [14C]O[18O] 1.394e-018 1.397e-018 -17.856 -17.855 0.001 (0) - [14C]O3-2 9.570e-019 6.704e-019 -18.019 -18.174 -0.155 (0) - CaH[14C]O2[18O]+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) - CaH[14C][18O]O2+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) - CaH[14C]O[18O]O+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) - Ca[14C]O2[18O] 1.117e-020 1.119e-020 -19.952 -19.951 0.001 (0) - H[14C]O[18O]2- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) - H[14C][18O]2O- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) - H[14C][18O]O[18O]- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) - [14C]O2[18O]-2 5.728e-021 4.013e-021 -20.242 -20.397 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.462e-016 - O[18O] 2.457e-016 2.461e-016 -15.610 -15.609 0.001 (0) - [18O]2 2.451e-019 2.455e-019 -18.611 -18.610 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.45 -126.31 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -133.97 -136.83 -2.86 [14C]H4 - [14C]O2(g) -14.01 -15.47 -1.47 [14C]O2 - [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] - [18O]2(g) -16.32 -18.61 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.53 -12.38 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.68 -6.98 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.47 -4.28 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.37 -9.68 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.49 -124.35 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.32 -13.21 -2.89 O2 - O[18O](g) -13.02 -15.91 -2.89 O[18O] - - -Reaction step 18. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 18 9.0000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 6.56e-003 - Calcite 6.44e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 3.97e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 8.15e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 5.57e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 7.18e-005 5.49e-006 1.09e-002 - Ca[13C]O2[18O](s) 4.42e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 9.07e-010 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 6.21e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.13e-015 7.97e-017 3.24e-013 - Ca[14C]O2[18O](s) 1.31e-017 4.91e-019 2.00e-015 - Ca[14C]O[18O]2(s) 2.69e-020 1.01e-021 4.10e-018 - Ca[14C][18O]3(s) 1.84e-023 6.89e-025 2.81e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9937 permil - R(13C) 1.10993e-002 -7.2338 permil - R(14C) 3.27839e-013 27.88 pmc - R(18O) H2O(l) 1.99518e-003 -4.9952 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9952 permil - R(13C) CO2(aq) 1.10199e-002 -14.339 permil - R(14C) CO2(aq) 3.23160e-013 27.482 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9952 permil - R(13C) HCO3- 1.11158e-002 -5.7634 permil - R(14C) HCO3- 3.28808e-013 27.963 pmc - R(18O) CO3-2 1.99518e-003 -4.9952 permil - R(13C) CO3-2 1.10998e-002 -7.1903 permil - R(14C) CO3-2 3.27865e-013 27.882 pmc - R(18O) Calcite 2.05262e-003 23.651 permil - R(13C) Calcite 1.11378e-002 -3.7942 permil - R(14C) Calcite 3.30111e-013 28.073 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6039e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.482e-005 6.463e-005 - [14C] 1.915e-015 1.909e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.241 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.839e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.438 -124.437 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.935e-040 - H2 2.467e-040 2.472e-040 -39.608 -39.607 0.001 (0) -O(0) 1.363e-013 - O2 6.786e-014 6.797e-014 -13.168 -13.168 0.001 (0) - O[18O] 2.708e-016 2.712e-016 -15.567 -15.567 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.396 -126.395 0.001 (0) -[13C](4) 6.482e-005 - H[13C]O3- 5.229e-005 4.783e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.563e-008 4.571e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.929 -136.928 0.001 (0) -[14C](4) 1.915e-015 - H[14C]O3- 1.547e-015 1.415e-015 -14.811 -14.849 -0.039 (0) - [14C]O2 3.218e-016 3.223e-016 -15.492 -15.492 0.001 (0) - CaH[14C]O3+ 3.266e-017 2.996e-017 -16.486 -16.523 -0.037 (0) - H[14C][18O]O2- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) - H[14C]O[18O]O- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) - H[14C]O2[18O]- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) - Ca[14C]O3 1.790e-018 1.793e-018 -17.747 -17.746 0.001 (0) - [14C]O[18O] 1.338e-018 1.340e-018 -17.873 -17.873 0.001 (0) - [14C]O3-2 9.185e-019 6.434e-019 -18.037 -18.192 -0.155 (0) - CaH[14C]O2[18O]+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) - CaH[14C][18O]O2+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) - CaH[14C]O[18O]O+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) - Ca[14C]O2[18O] 1.072e-020 1.073e-020 -19.970 -19.969 0.001 (0) - H[14C][18O]2O- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) - H[14C][18O]O[18O]- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) - H[14C]O[18O]2- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) - [14C]O2[18O]-2 5.497e-021 3.851e-021 -20.260 -20.414 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.713e-016 - O[18O] 2.708e-016 2.712e-016 -15.567 -15.567 0.001 (0) - [18O]2 2.701e-019 2.706e-019 -18.568 -18.568 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -134.07 -136.93 -2.86 [14C]H4 - [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 - [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -16.28 -18.57 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.28 -13.17 -2.89 O2 - O[18O](g) -12.98 -15.87 -2.89 O[18O] - - -Reaction step 19. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 19 9.5000e-003 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 7.06e-003 - Calcite 6.94e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 4.27e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 8.77e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 6.00e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 7.73e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 4.76e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 9.77e-010 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 6.68e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.20e-015 7.35e-017 3.12e-013 - Ca[14C]O2[18O](s) 1.36e-017 4.53e-019 1.92e-015 - Ca[14C]O[18O]2(s) 2.78e-020 9.29e-022 3.94e-018 - Ca[14C][18O]3(s) 1.90e-023 6.36e-025 2.70e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9936 permil - R(13C) 1.11019e-002 -7.0076 permil - R(14C) 3.15136e-013 26.8 pmc - R(18O) H2O(l) 1.99518e-003 -4.9951 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9951 permil - R(13C) CO2(aq) 1.10224e-002 -14.114 permil - R(14C) CO2(aq) 3.10639e-013 26.417 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9951 permil - R(13C) HCO3- 1.11183e-002 -5.537 permil - R(14C) HCO3- 3.16067e-013 26.879 pmc - R(18O) CO3-2 1.99518e-003 -4.9951 permil - R(13C) CO3-2 1.11023e-002 -6.9641 permil - R(14C) CO3-2 3.15161e-013 26.802 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11403e-002 -3.5673 permil - R(14C) Calcite 3.17321e-013 26.986 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2337e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7356e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.484e-005 6.465e-005 - [14C] 1.840e-015 1.835e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.254 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.835e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.542 -124.542 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.647e-040 - H2 2.323e-040 2.327e-040 -39.634 -39.633 0.001 (0) -O(0) 1.537e-013 - O2 7.653e-014 7.666e-014 -13.116 -13.115 0.001 (0) - O[18O] 3.054e-016 3.059e-016 -15.515 -15.514 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.500 -126.499 0.001 (0) -[13C](4) 6.484e-005 - H[13C]O3- 5.230e-005 4.785e-005 -4.282 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.099e-005 -4.960 -4.959 0.001 (0) - CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) - H[13C][18O]O2- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) - Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.564e-008 4.572e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.110e-008 2.179e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.629e-010 3.635e-010 -9.440 -9.440 0.001 (0) - H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.050 -137.049 0.001 (0) -[14C](4) 1.840e-015 - H[14C]O3- 1.487e-015 1.360e-015 -14.828 -14.866 -0.039 (0) - [14C]O2 3.093e-016 3.099e-016 -15.510 -15.509 0.001 (0) - CaH[14C]O3+ 3.139e-017 2.880e-017 -16.503 -16.541 -0.037 (0) - H[14C][18O]O2- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) - H[14C]O[18O]O- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) - H[14C]O2[18O]- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) - Ca[14C]O3 1.721e-018 1.724e-018 -17.764 -17.763 0.001 (0) - [14C]O[18O] 1.286e-018 1.288e-018 -17.891 -17.890 0.001 (0) - [14C]O3-2 8.829e-019 6.185e-019 -18.054 -18.209 -0.155 (0) - CaH[14C]O2[18O]+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) - CaH[14C][18O]O2+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) - CaH[14C]O[18O]O+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) - Ca[14C]O2[18O] 1.030e-020 1.032e-020 -19.987 -19.986 0.001 (0) - H[14C][18O]O[18O]- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) - H[14C]O[18O]2- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) - H[14C][18O]2O- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) - [14C]O2[18O]-2 5.284e-021 3.702e-021 -20.277 -20.432 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.060e-016 - O[18O] 3.054e-016 3.059e-016 -15.515 -15.514 0.001 (0) - [18O]2 3.047e-019 3.052e-019 -18.516 -18.515 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 - [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 - [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] - [18O]2(g) -16.23 -18.52 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.57 -12.41 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.72 -7.01 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.51 -4.31 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.40 -9.71 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.68 -124.54 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.48 -39.63 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.22 -13.12 -2.89 O2 - O[18O](g) -12.92 -15.82 -2.89 O[18O] - - -Reaction step 20. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 20 1.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 7.56e-003 - Calcite 7.43e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 4.57e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 9.39e-008 6.21e-009 1.24e-005 - CaC[18O]3(s) 6.42e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 8.28e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 5.10e-007 3.38e-008 6.74e-005 - Ca[13C]O[18O]2(s) 1.05e-009 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 7.16e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.27e-015 6.80e-017 3.00e-013 - Ca[14C]O2[18O](s) 1.40e-017 4.19e-019 1.85e-015 - Ca[14C]O[18O]2(s) 2.87e-020 8.60e-022 3.80e-018 - Ca[14C][18O]3(s) 1.96e-023 5.88e-025 2.60e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9934 permil - R(13C) 1.11042e-002 -6.7983 permil - R(14C) 3.03381e-013 25.8 pmc - R(18O) H2O(l) 1.99518e-003 -4.995 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.995 permil - R(13C) CO2(aq) 1.10247e-002 -13.906 permil - R(14C) CO2(aq) 2.99051e-013 25.432 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.995 permil - R(13C) HCO3- 1.11206e-002 -5.3273 permil - R(14C) HCO3- 3.04277e-013 25.876 pmc - R(18O) CO3-2 1.99518e-003 -4.995 permil - R(13C) CO3-2 1.11047e-002 -6.7548 permil - R(14C) CO3-2 3.03405e-013 25.802 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11427e-002 -3.3572 permil - R(14C) Calcite 3.05484e-013 25.979 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7041e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.485e-005 6.466e-005 - [14C] 1.772e-015 1.767e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.277 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.849e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.730 -124.729 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.171e-040 - H2 2.086e-040 2.089e-040 -39.681 -39.680 0.001 (0) -O(0) 1.907e-013 - O2 9.497e-014 9.513e-014 -13.022 -13.022 0.001 (0) - O[18O] 3.790e-016 3.796e-016 -15.421 -15.421 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.688 -126.687 0.001 (0) -[13C](4) 6.485e-005 - H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) - [13C]O[18O] 4.565e-008 4.573e-008 -7.341 -7.340 0.001 (0) - [13C]O3-2 3.111e-008 2.179e-008 -7.507 -7.662 -0.155 (0) - CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.254 -137.253 0.001 (0) -[14C](4) 1.772e-015 - H[14C]O3- 1.431e-015 1.309e-015 -14.844 -14.883 -0.039 (0) - [14C]O2 2.978e-016 2.983e-016 -15.526 -15.525 0.001 (0) - CaH[14C]O3+ 3.022e-017 2.772e-017 -16.520 -16.557 -0.037 (0) - H[14C][18O]O2- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) - H[14C]O[18O]O- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) - H[14C]O2[18O]- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) - Ca[14C]O3 1.657e-018 1.660e-018 -17.781 -17.780 0.001 (0) - [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.906 0.001 (0) - [14C]O3-2 8.499e-019 5.954e-019 -18.071 -18.225 -0.155 (0) - CaH[14C]O2[18O]+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) - CaH[14C][18O]O2+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) - CaH[14C]O[18O]O+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) - Ca[14C]O2[18O] 9.917e-021 9.933e-021 -20.004 -20.003 0.001 (0) - H[14C]O[18O]2- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) - H[14C][18O]2O- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) - H[14C][18O]O[18O]- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) - [14C]O2[18O]-2 5.087e-021 3.564e-021 -20.294 -20.448 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.797e-016 - O[18O] 3.790e-016 3.796e-016 -15.421 -15.421 0.001 (0) - [18O]2 3.781e-019 3.787e-019 -18.422 -18.422 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -134.39 -137.25 -2.86 [14C]H4 - [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 - [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -16.13 -18.42 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.87 -124.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.13 -13.02 -2.89 O2 - O[18O](g) -12.83 -15.72 -2.89 O[18O] - - -Reaction step 21. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 21 1.0500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 8.06e-003 - Calcite 7.92e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 4.88e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.00e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 6.85e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 8.82e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 5.43e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.12e-009 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 7.63e-013 4.75e-014 9.47e-011 - Ca[14C]O3(s) 2.33e-015 6.31e-017 2.89e-013 - Ca[14C]O2[18O](s) 1.44e-017 3.89e-019 1.78e-015 - Ca[14C]O[18O]2(s) 2.95e-020 7.98e-022 3.66e-018 - Ca[14C][18O]3(s) 2.02e-023 5.46e-025 2.50e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9933 permil - R(13C) 1.11064e-002 -6.604 permil - R(14C) 2.92472e-013 24.872 pmc - R(18O) H2O(l) 1.99518e-003 -4.9948 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9948 permil - R(13C) CO2(aq) 1.10269e-002 -13.713 permil - R(14C) CO2(aq) 2.88297e-013 24.517 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9948 permil - R(13C) HCO3- 1.11228e-002 -5.1328 permil - R(14C) HCO3- 2.93335e-013 24.946 pmc - R(18O) CO3-2 1.99518e-003 -4.9948 permil - R(13C) CO3-2 1.11069e-002 -6.5605 permil - R(14C) CO3-2 2.92494e-013 24.874 pmc - R(18O) Calcite 2.05263e-003 23.651 permil - R(13C) Calcite 1.11448e-002 -3.1623 permil - R(14C) Calcite 2.94499e-013 25.045 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.72e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.486e-005 6.467e-005 - [14C] 1.708e-015 1.703e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.266 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.842e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.638 -124.637 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.399e-040 - H2 2.200e-040 2.203e-040 -39.658 -39.657 0.001 (0) -O(0) 1.715e-013 - O2 8.539e-014 8.553e-014 -13.069 -13.068 0.001 (0) - O[18O] 3.408e-016 3.413e-016 -15.468 -15.467 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.595 -126.594 0.001 (0) -[13C](4) 6.486e-005 - H[13C]O3- 5.232e-005 4.786e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.566e-008 4.574e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.111e-008 2.180e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.885 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.178 -137.177 0.001 (0) -[14C](4) 1.708e-015 - H[14C]O3- 1.380e-015 1.262e-015 -14.860 -14.899 -0.039 (0) - [14C]O2 2.871e-016 2.876e-016 -15.542 -15.541 0.001 (0) - CaH[14C]O3+ 2.914e-017 2.673e-017 -16.536 -16.573 -0.037 (0) - H[14C][18O]O2- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) - H[14C]O[18O]O- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) - H[14C]O2[18O]- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) - Ca[14C]O3 1.597e-018 1.600e-018 -17.797 -17.796 0.001 (0) - [14C]O[18O] 1.194e-018 1.196e-018 -17.923 -17.922 0.001 (0) - [14C]O3-2 8.194e-019 5.740e-019 -18.087 -18.241 -0.155 (0) - CaH[14C]O2[18O]+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) - CaH[14C][18O]O2+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) - CaH[14C]O[18O]O+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) - Ca[14C]O2[18O] 9.560e-021 9.576e-021 -20.020 -20.019 0.001 (0) - H[14C][18O]2O- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) - H[14C][18O]O[18O]- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) - H[14C]O[18O]2- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) - [14C]O2[18O]-2 4.904e-021 3.436e-021 -20.309 -20.464 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.414e-016 - O[18O] 3.408e-016 3.413e-016 -15.468 -15.467 0.001 (0) - [18O]2 3.399e-019 3.405e-019 -18.469 -18.468 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.73 -126.59 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 - [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 - [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] - [18O]2(g) -16.18 -18.47 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.60 -12.45 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.75 -7.05 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.54 -4.35 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.44 -9.75 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.78 -124.64 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.07 -2.89 O2 - O[18O](g) -12.88 -15.77 -2.89 O[18O] - - -Reaction step 22. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 22 1.1000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 8.56e-003 - Calcite 8.41e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 5.18e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.06e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 7.27e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 9.37e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 5.77e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.18e-009 6.94e-011 1.38e-007 - Ca[13C][18O]3(s) 8.11e-013 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.39e-015 5.88e-017 2.79e-013 - Ca[14C]O2[18O](s) 1.47e-017 3.62e-019 1.72e-015 - Ca[14C]O[18O]2(s) 3.02e-020 7.43e-022 3.53e-018 - Ca[14C][18O]3(s) 2.07e-023 5.08e-025 2.42e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9932 permil - R(13C) 1.11084e-002 -6.4232 permil - R(14C) 2.82319e-013 24.009 pmc - R(18O) H2O(l) 1.99518e-003 -4.9947 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9947 permil - R(13C) CO2(aq) 1.10289e-002 -13.534 permil - R(14C) CO2(aq) 2.78290e-013 23.666 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9947 permil - R(13C) HCO3- 1.11248e-002 -4.9517 permil - R(14C) HCO3- 2.83153e-013 24.08 pmc - R(18O) CO3-2 1.99518e-003 -4.9947 permil - R(13C) CO3-2 1.11089e-002 -6.3797 permil - R(14C) CO3-2 2.82341e-013 24.011 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11469e-002 -2.9809 permil - R(14C) Calcite 2.84276e-013 24.175 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.663e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.487e-005 6.468e-005 - [14C] 1.649e-015 1.644e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.279 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.851e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.746 -124.746 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.132e-040 - H2 2.066e-040 2.069e-040 -39.685 -39.684 0.001 (0) -O(0) 1.944e-013 - O2 9.679e-014 9.695e-014 -13.014 -13.013 0.001 (0) - O[18O] 3.862e-016 3.869e-016 -15.413 -15.412 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.704 -126.703 0.001 (0) -[13C](4) 6.487e-005 - H[13C]O3- 5.233e-005 4.787e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.567e-008 4.575e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.662 -0.155 (0) - CaH[13C]O[18O]O+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.302 -137.301 0.001 (0) -[14C](4) 1.649e-015 - H[14C]O3- 1.332e-015 1.218e-015 -14.876 -14.914 -0.039 (0) - [14C]O2 2.771e-016 2.776e-016 -15.557 -15.557 0.001 (0) - CaH[14C]O3+ 2.812e-017 2.580e-017 -16.551 -16.588 -0.037 (0) - H[14C][18O]O2- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) - H[14C]O[18O]O- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) - H[14C]O2[18O]- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) - Ca[14C]O3 1.542e-018 1.544e-018 -17.812 -17.811 0.001 (0) - [14C]O[18O] 1.152e-018 1.154e-018 -17.938 -17.938 0.001 (0) - [14C]O3-2 7.909e-019 5.541e-019 -18.102 -18.256 -0.155 (0) - CaH[14C]O2[18O]+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) - CaH[14C][18O]O2+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) - CaH[14C]O[18O]O+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) - Ca[14C]O2[18O] 9.229e-021 9.244e-021 -20.035 -20.034 0.001 (0) - H[14C][18O]O[18O]- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) - H[14C]O[18O]2- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) - H[14C][18O]2O- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) - [14C]O2[18O]-2 4.734e-021 3.316e-021 -20.325 -20.479 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.870e-016 - O[18O] 3.862e-016 3.869e-016 -15.413 -15.412 0.001 (0) - [18O]2 3.853e-019 3.859e-019 -18.414 -18.413 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.84 -126.70 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.44 -137.30 -2.86 [14C]H4 - [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 - [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -16.12 -18.41 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.62 -12.46 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.76 -7.06 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.55 -4.36 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.45 -9.76 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.89 -124.75 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.53 -39.68 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.12 -13.01 -2.89 O2 - O[18O](g) -12.82 -15.71 -2.89 O[18O] - - -Reaction step 23. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 23 1.1500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 9.06e-003 - Calcite 8.90e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 5.48e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.13e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 7.70e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 9.92e-005 5.49e-006 1.10e-002 - Ca[13C]O2[18O](s) 6.11e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.25e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 8.58e-013 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.45e-015 5.48e-017 2.70e-013 - Ca[14C]O2[18O](s) 1.51e-017 3.38e-019 1.66e-015 - Ca[14C]O[18O]2(s) 3.09e-020 6.93e-022 3.41e-018 - Ca[14C][18O]3(s) 2.11e-023 4.74e-025 2.34e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.993 permil - R(13C) 1.11103e-002 -6.2545 permil - R(14C) 2.72848e-013 23.204 pmc - R(18O) H2O(l) 1.99518e-003 -4.9945 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99518e-003 -4.9945 permil - R(13C) CO2(aq) 1.10308e-002 -13.366 permil - R(14C) CO2(aq) 2.68954e-013 22.872 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99518e-003 -4.9945 permil - R(13C) HCO3- 1.11267e-002 -4.7828 permil - R(14C) HCO3- 2.73654e-013 23.272 pmc - R(18O) CO3-2 1.99518e-003 -4.9945 permil - R(13C) CO3-2 1.11108e-002 -6.211 permil - R(14C) CO3-2 2.72869e-013 23.205 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11488e-002 -2.8116 permil - R(14C) Calcite 2.74739e-013 23.364 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2832e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.729e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.489e-005 6.470e-005 - [14C] 1.593e-015 1.589e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.296 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.853e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.880 -124.879 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.826e-040 - H2 1.913e-040 1.916e-040 -39.718 -39.718 0.001 (0) -O(0) 2.266e-013 - O2 1.129e-013 1.131e-013 -12.947 -12.947 0.001 (0) - O[18O] 4.504e-016 4.511e-016 -15.346 -15.346 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.837 -126.837 0.001 (0) -[13C](4) 6.489e-005 - H[13C]O3- 5.234e-005 4.788e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.098e-005 1.100e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - H[13C][18O]O2- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.568e-008 4.575e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.450 -137.450 0.001 (0) -[14C](4) 1.593e-015 - H[14C]O3- 1.287e-015 1.178e-015 -14.890 -14.929 -0.039 (0) - [14C]O2 2.678e-016 2.683e-016 -15.572 -15.571 0.001 (0) - CaH[14C]O3+ 2.718e-017 2.493e-017 -16.566 -16.603 -0.037 (0) - H[14C][18O]O2- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) - H[14C]O[18O]O- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) - H[14C]O2[18O]- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) - Ca[14C]O3 1.490e-018 1.493e-018 -17.827 -17.826 0.001 (0) - [14C]O[18O] 1.114e-018 1.116e-018 -17.953 -17.953 0.001 (0) - [14C]O3-2 7.644e-019 5.355e-019 -18.117 -18.271 -0.155 (0) - CaH[14C]O2[18O]+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) - CaH[14C][18O]O2+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) - CaH[14C]O[18O]O+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) - Ca[14C]O2[18O] 8.919e-021 8.934e-021 -20.050 -20.049 0.001 (0) - H[14C]O[18O]2- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) - H[14C][18O]2O- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) - H[14C][18O]O[18O]- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) - [14C]O2[18O]-2 4.575e-021 3.205e-021 -20.340 -20.494 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.513e-016 - O[18O] 4.504e-016 4.511e-016 -15.346 -15.346 0.001 (0) - [18O]2 4.493e-019 4.501e-019 -18.347 -18.347 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 - [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 - [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.35 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.63 -12.48 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.78 -7.08 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.57 -4.38 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.47 -9.78 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.02 -124.88 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.57 -39.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.05 -12.95 -2.89 O2 - O[18O](g) -12.75 -15.65 -2.89 O[18O] - - -Reaction step 24. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 24 1.2000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 9.56e-003 - Calcite 9.39e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 5.78e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.19e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 8.12e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.05e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 6.45e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.32e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 9.06e-013 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.50e-015 5.13e-017 2.61e-013 - Ca[14C]O2[18O](s) 1.54e-017 3.16e-019 1.61e-015 - Ca[14C]O[18O]2(s) 3.16e-020 6.48e-022 3.30e-018 - Ca[14C][18O]3(s) 2.16e-023 4.43e-025 2.26e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9929 permil - R(13C) 1.11120e-002 -6.0968 permil - R(14C) 2.63992e-013 22.45 pmc - R(18O) H2O(l) 1.99519e-003 -4.9944 permil - R(18O) OH- 1.92122e-003 -41.882 permil - R(18O) H3O+ 2.04132e-003 18.013 permil - R(18O) O2(aq) 1.99519e-003 -4.9944 permil - R(13C) CO2(aq) 1.10325e-002 -13.21 permil - R(14C) CO2(aq) 2.60224e-013 22.13 pmc - R(18O) CO2(aq) 2.07915e-003 36.879 permil - R(18O) HCO3- 1.99519e-003 -4.9944 permil - R(13C) HCO3- 1.11285e-002 -4.6248 permil - R(14C) HCO3- 2.64772e-013 22.517 pmc - R(18O) CO3-2 1.99519e-003 -4.9944 permil - R(13C) CO3-2 1.11125e-002 -6.0532 permil - R(14C) CO3-2 2.64012e-013 22.452 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11505e-002 -2.6533 permil - R(14C) Calcite 2.65822e-013 22.606 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.255e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.652e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.490e-005 6.471e-005 - [14C] 1.542e-015 1.537e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.854e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.862 -124.861 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.866e-040 - H2 1.933e-040 1.936e-040 -39.714 -39.713 0.001 (0) -O(0) 2.220e-013 - O2 1.106e-013 1.108e-013 -12.956 -12.956 0.001 (0) - O[18O] 4.412e-016 4.419e-016 -15.355 -15.355 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.819 -126.819 0.001 (0) -[13C](4) 6.490e-005 - H[13C]O3- 5.234e-005 4.789e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.100e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.569e-008 4.576e-008 -7.340 -7.340 0.001 (0) - [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.447 -137.446 0.001 (0) -[14C](4) 1.542e-015 - H[14C]O3- 1.245e-015 1.139e-015 -14.905 -14.943 -0.039 (0) - [14C]O2 2.591e-016 2.596e-016 -15.586 -15.586 0.001 (0) - CaH[14C]O3+ 2.630e-017 2.412e-017 -16.580 -16.618 -0.037 (0) - H[14C][18O]O2- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) - H[14C]O[18O]O- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) - H[14C]O2[18O]- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) - Ca[14C]O3 1.442e-018 1.444e-018 -17.841 -17.840 0.001 (0) - [14C]O[18O] 1.078e-018 1.079e-018 -17.968 -17.967 0.001 (0) - [14C]O3-2 7.396e-019 5.181e-019 -18.131 -18.286 -0.155 (0) - CaH[14C]O2[18O]+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) - CaH[14C][18O]O2+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) - CaH[14C]O[18O]O+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) - Ca[14C]O2[18O] 8.629e-021 8.644e-021 -20.064 -20.063 0.001 (0) - H[14C][18O]2O- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) - H[14C][18O]O[18O]- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) - H[14C]O[18O]2- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) - [14C]O2[18O]-2 4.427e-021 3.101e-021 -20.354 -20.508 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.421e-016 - O[18O] 4.412e-016 4.419e-016 -15.355 -15.355 0.001 (0) - [18O]2 4.401e-019 4.409e-019 -18.356 -18.356 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 - [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 - [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] - [18O]2(g) -16.07 -18.36 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.65 -12.49 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.79 -7.09 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.58 -4.39 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.48 -9.79 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.00 -124.86 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.96 -2.89 O2 - O[18O](g) -12.76 -15.66 -2.89 O[18O] - - -Reaction step 25. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 25 1.2500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.01e-002 - Calcite 9.88e-003 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.09e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.25e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 8.55e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.10e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 6.79e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.39e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 9.53e-013 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.54e-015 4.80e-017 2.53e-013 - Ca[14C]O2[18O](s) 1.57e-017 2.96e-019 1.56e-015 - Ca[14C]O[18O]2(s) 3.22e-020 6.07e-022 3.20e-018 - Ca[14C][18O]3(s) 2.20e-023 4.15e-025 2.19e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9927 permil - R(13C) 1.11137e-002 -5.9489 permil - R(14C) 2.55692e-013 21.745 pmc - R(18O) H2O(l) 1.99519e-003 -4.9943 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9943 permil - R(13C) CO2(aq) 1.10342e-002 -13.063 permil - R(14C) CO2(aq) 2.52043e-013 21.434 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9943 permil - R(13C) HCO3- 1.11301e-002 -4.4767 permil - R(14C) HCO3- 2.56448e-013 21.809 pmc - R(18O) CO3-2 1.99519e-003 -4.9943 permil - R(13C) CO3-2 1.11142e-002 -5.9054 permil - R(14C) CO3-2 2.55712e-013 21.746 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11522e-002 -2.5049 permil - R(14C) Calcite 2.57465e-013 21.895 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6398e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.490e-005 6.472e-005 - [14C] 1.493e-015 1.489e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.301 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.858e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.919 -124.918 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.741e-040 - H2 1.871e-040 1.874e-040 -39.728 -39.727 0.001 (0) -O(0) 2.371e-013 - O2 1.181e-013 1.183e-013 -12.928 -12.927 0.001 (0) - O[18O] 4.712e-016 4.719e-016 -15.327 -15.326 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.876 -126.876 0.001 (0) -[13C](4) 6.490e-005 - H[13C]O3- 5.235e-005 4.790e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.305e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.518 -137.517 0.001 (0) -[14C](4) 1.493e-015 - H[14C]O3- 1.206e-015 1.104e-015 -14.919 -14.957 -0.039 (0) - [14C]O2 2.510e-016 2.514e-016 -15.600 -15.600 0.001 (0) - CaH[14C]O3+ 2.547e-017 2.337e-017 -16.594 -16.631 -0.037 (0) - H[14C][18O]O2- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) - H[14C]O[18O]O- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) - H[14C]O2[18O]- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) - Ca[14C]O3 1.396e-018 1.399e-018 -17.855 -17.854 0.001 (0) - [14C]O[18O] 1.044e-018 1.045e-018 -17.981 -17.981 0.001 (0) - [14C]O3-2 7.163e-019 5.018e-019 -18.145 -18.299 -0.155 (0) - CaH[14C]O2[18O]+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) - CaH[14C][18O]O2+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) - CaH[14C]O[18O]O+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) - Ca[14C]O2[18O] 8.358e-021 8.372e-021 -20.078 -20.077 0.001 (0) - H[14C][18O]O[18O]- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) - H[14C]O[18O]2- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) - H[14C][18O]2O- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) - [14C]O2[18O]-2 4.288e-021 3.004e-021 -20.368 -20.522 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.721e-016 - O[18O] 4.712e-016 4.719e-016 -15.327 -15.326 0.001 (0) - [18O]2 4.700e-019 4.708e-019 -18.328 -18.327 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -134.66 -137.52 -2.86 [14C]H4 - [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 - [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -16.04 -18.33 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.66 -12.51 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.81 -7.11 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.60 -4.41 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.50 -9.81 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.06 -124.92 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.58 -39.73 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.03 -12.93 -2.89 O2 - O[18O](g) -12.73 -15.63 -2.89 O[18O] - - -Reaction step 26. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 26 1.3000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.06e-002 - Calcite 1.04e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.39e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.31e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 8.97e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.16e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 7.13e-007 3.38e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.46e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.00e-012 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.59e-015 4.51e-017 2.45e-013 - Ca[14C]O2[18O](s) 1.59e-017 2.78e-019 1.51e-015 - Ca[14C]O[18O]2(s) 3.27e-020 5.70e-022 3.10e-018 - Ca[14C][18O]3(s) 2.24e-023 3.90e-025 2.12e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9926 permil - R(13C) 1.11152e-002 -5.8101 permil - R(14C) 2.47899e-013 21.082 pmc - R(18O) H2O(l) 1.99519e-003 -4.9941 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9941 permil - R(13C) CO2(aq) 1.10357e-002 -12.925 permil - R(14C) CO2(aq) 2.44361e-013 20.781 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9941 permil - R(13C) HCO3- 1.11317e-002 -4.3377 permil - R(14C) HCO3- 2.48631e-013 21.144 pmc - R(18O) CO3-2 1.99519e-003 -4.9941 permil - R(13C) CO3-2 1.11157e-002 -5.7665 permil - R(14C) CO3-2 2.47918e-013 21.083 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11538e-002 -2.3656 permil - R(14C) Calcite 2.49617e-013 21.228 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2498e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6596e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.491e-005 6.472e-005 - [14C] 1.448e-015 1.444e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.294 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.867e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.866 -124.865 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.857e-040 - H2 1.929e-040 1.932e-040 -39.715 -39.714 0.001 (0) -O(0) 2.231e-013 - O2 1.111e-013 1.113e-013 -12.954 -12.954 0.001 (0) - O[18O] 4.433e-016 4.440e-016 -15.353 -15.353 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.823 -126.823 0.001 (0) -[13C](4) 6.491e-005 - H[13C]O3- 5.236e-005 4.790e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.570e-008 4.577e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.114e-008 2.181e-008 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.478 -137.477 0.001 (0) -[14C](4) 1.448e-015 - H[14C]O3- 1.169e-015 1.070e-015 -14.932 -14.971 -0.039 (0) - [14C]O2 2.433e-016 2.437e-016 -15.614 -15.613 0.001 (0) - CaH[14C]O3+ 2.470e-017 2.265e-017 -16.607 -16.645 -0.037 (0) - H[14C][18O]O2- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) - H[14C]O[18O]O- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) - H[14C]O2[18O]- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) - Ca[14C]O3 1.354e-018 1.356e-018 -17.868 -17.868 0.001 (0) - [14C]O[18O] 1.012e-018 1.014e-018 -17.995 -17.994 0.001 (0) - [14C]O3-2 6.945e-019 4.865e-019 -18.158 -18.313 -0.155 (0) - CaH[14C]O2[18O]+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) - CaH[14C][18O]O2+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) - CaH[14C]O[18O]O+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) - Ca[14C]O2[18O] 8.103e-021 8.117e-021 -20.091 -20.091 0.001 (0) - H[14C]O[18O]2- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) - H[14C][18O]2O- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) - H[14C][18O]O[18O]- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) - [14C]O2[18O]-2 4.157e-021 2.912e-021 -20.381 -20.536 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.442e-016 - O[18O] 4.433e-016 4.440e-016 -15.353 -15.353 0.001 (0) - [18O]2 4.422e-019 4.429e-019 -18.354 -18.354 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -134.62 -137.48 -2.86 [14C]H4 - [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 - [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] - [18O]2(g) -16.06 -18.35 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.67 -12.52 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.82 -7.12 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.61 -4.42 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.51 -9.82 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -122.01 -124.87 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.06 -12.95 -2.89 O2 - O[18O](g) -12.76 -15.65 -2.89 O[18O] - - -Reaction step 27. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 27 1.3500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.11e-002 - Calcite 1.09e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.69e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.37e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 9.40e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.21e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 7.46e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.53e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.05e-012 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.63e-015 4.24e-017 2.38e-013 - Ca[14C]O2[18O](s) 1.62e-017 2.61e-019 1.47e-015 - Ca[14C]O[18O]2(s) 3.33e-020 5.36e-022 3.01e-018 - Ca[14C][18O]3(s) 2.28e-023 3.67e-025 2.06e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9925 permil - R(13C) 1.11167e-002 -5.6794 permil - R(14C) 2.40566e-013 20.458 pmc - R(18O) H2O(l) 1.99519e-003 -4.994 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.994 permil - R(13C) CO2(aq) 1.10371e-002 -12.795 permil - R(14C) CO2(aq) 2.37133e-013 20.166 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.994 permil - R(13C) HCO3- 1.11332e-002 -4.2068 permil - R(14C) HCO3- 2.41277e-013 20.519 pmc - R(18O) CO3-2 1.99519e-003 -4.994 permil - R(13C) CO3-2 1.11172e-002 -5.6359 permil - R(14C) CO3-2 2.40585e-013 20.46 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11552e-002 -2.2345 permil - R(14C) Calcite 2.42234e-013 20.6 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2754e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5735e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.492e-005 6.473e-005 - [14C] 1.405e-015 1.401e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.290 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.880e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.835 -124.834 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.927e-040 - H2 1.963e-040 1.967e-040 -39.707 -39.706 0.001 (0) -O(0) 2.152e-013 - O2 1.072e-013 1.074e-013 -12.970 -12.969 0.001 (0) - O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.792 -126.791 0.001 (0) -[13C](4) 6.492e-005 - H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.570e-008 4.578e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.460 -137.459 0.001 (0) -[14C](4) 1.405e-015 - H[14C]O3- 1.135e-015 1.038e-015 -14.945 -14.984 -0.039 (0) - [14C]O2 2.361e-016 2.365e-016 -15.627 -15.626 0.001 (0) - CaH[14C]O3+ 2.396e-017 2.198e-017 -16.620 -16.658 -0.037 (0) - H[14C][18O]O2- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) - H[14C]O[18O]O- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) - H[14C]O2[18O]- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) - Ca[14C]O3 1.314e-018 1.316e-018 -17.881 -17.881 0.001 (0) - [14C]O[18O] 9.820e-019 9.836e-019 -18.008 -18.007 0.001 (0) - [14C]O3-2 6.739e-019 4.721e-019 -18.171 -18.326 -0.155 (0) - CaH[14C]O2[18O]+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) - CaH[14C][18O]O2+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) - CaH[14C]O[18O]O+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) - Ca[14C]O2[18O] 7.864e-021 7.877e-021 -20.104 -20.104 0.001 (0) - H[14C][18O]2O- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) - H[14C][18O]O[18O]- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) - H[14C]O[18O]2- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) - [14C]O2[18O]-2 4.034e-021 2.826e-021 -20.394 -20.549 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.286e-016 - O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 (0) - [18O]2 4.267e-019 4.274e-019 -18.370 -18.369 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 - [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 - [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -16.08 -18.37 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.69 -12.53 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.83 -7.13 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.62 -4.43 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.52 -9.83 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.97 -124.83 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.56 -39.71 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.08 -12.97 -2.89 O2 - O[18O](g) -12.78 -15.67 -2.89 O[18O] - - -Reaction step 28. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 28 1.4000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.16e-002 - Calcite 1.14e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 6.99e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.44e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 9.82e-011 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.27e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 7.80e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.60e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.10e-012 4.75e-014 9.48e-011 - Ca[14C]O3(s) 2.67e-015 4.00e-017 2.31e-013 - Ca[14C]O2[18O](s) 1.65e-017 2.46e-019 1.42e-015 - Ca[14C]O[18O]2(s) 3.38e-020 5.06e-022 2.92e-018 - Ca[14C][18O]3(s) 2.31e-023 3.46e-025 2.00e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9923 permil - R(13C) 1.11181e-002 -5.5563 permil - R(14C) 2.33655e-013 19.871 pmc - R(18O) H2O(l) 1.99519e-003 -4.9939 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9939 permil - R(13C) CO2(aq) 1.10385e-002 -12.673 permil - R(14C) CO2(aq) 2.30320e-013 19.587 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9939 permil - R(13C) HCO3- 1.11345e-002 -4.0835 permil - R(14C) HCO3- 2.34345e-013 19.929 pmc - R(18O) CO3-2 1.99519e-003 -4.9939 permil - R(13C) CO3-2 1.11186e-002 -5.5127 permil - R(14C) CO3-2 2.33673e-013 19.872 pmc - R(18O) Calcite 2.05263e-003 23.652 permil - R(13C) Calcite 1.11566e-002 -2.1109 permil - R(14C) Calcite 2.35275e-013 20.008 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.266e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5883e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.493e-005 6.474e-005 - [14C] 1.365e-015 1.361e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.280 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.878e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.752 -124.751 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.120e-040 - H2 2.060e-040 2.063e-040 -39.686 -39.685 0.001 (0) -O(0) 1.955e-013 - O2 9.738e-014 9.754e-014 -13.012 -13.011 0.001 (0) - O[18O] 3.886e-016 3.892e-016 -15.411 -15.410 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.709 -126.708 0.001 (0) -[13C](4) 6.493e-005 - H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.571e-008 4.579e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.389 -137.389 0.001 (0) -[14C](4) 1.365e-015 - H[14C]O3- 1.102e-015 1.008e-015 -14.958 -14.996 -0.039 (0) - [14C]O2 2.294e-016 2.297e-016 -15.639 -15.639 0.001 (0) - CaH[14C]O3+ 2.328e-017 2.135e-017 -16.633 -16.671 -0.037 (0) - H[14C][18O]O2- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) - H[14C]O[18O]O- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) - H[14C]O2[18O]- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) - Ca[14C]O3 1.276e-018 1.278e-018 -17.894 -17.893 0.001 (0) - [14C]O[18O] 9.537e-019 9.553e-019 -18.021 -18.020 0.001 (0) - [14C]O3-2 6.546e-019 4.586e-019 -18.184 -18.339 -0.155 (0) - CaH[14C]O2[18O]+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) - CaH[14C][18O]O2+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) - CaH[14C]O[18O]O+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) - Ca[14C]O2[18O] 7.638e-021 7.650e-021 -20.117 -20.116 0.001 (0) - H[14C][18O]O[18O]- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) - H[14C]O[18O]2- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) - H[14C][18O]2O- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) - [14C]O2[18O]-2 3.918e-021 2.745e-021 -20.407 -20.561 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.893e-016 - O[18O] 3.886e-016 3.892e-016 -15.411 -15.410 0.001 (0) - [18O]2 3.876e-019 3.883e-019 -18.412 -18.411 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -134.53 -137.39 -2.86 [14C]H4 - [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 - [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] - [18O]2(g) -16.12 -18.41 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.70 -12.54 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.85 -7.14 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.64 -4.44 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.89 -124.75 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.12 -13.01 -2.89 O2 - O[18O](g) -12.82 -15.71 -2.89 O[18O] - - -Reaction step 29. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 29 1.4500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.21e-002 - Calcite 1.18e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 7.30e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.50e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.02e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.32e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 8.14e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.67e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.14e-012 4.76e-014 9.48e-011 - Ca[14C]O3(s) 2.71e-015 3.78e-017 2.25e-013 - Ca[14C]O2[18O](s) 1.67e-017 2.33e-019 1.38e-015 - Ca[14C]O[18O]2(s) 3.43e-020 4.77e-022 2.84e-018 - Ca[14C][18O]3(s) 2.34e-023 3.27e-025 1.94e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9922 permil - R(13C) 1.11194e-002 -5.44 permil - R(14C) 2.27130e-013 19.316 pmc - R(18O) H2O(l) 1.99519e-003 -4.9937 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9937 permil - R(13C) CO2(aq) 1.10398e-002 -12.558 permil - R(14C) CO2(aq) 2.23888e-013 19.04 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9937 permil - R(13C) HCO3- 1.11358e-002 -3.967 permil - R(14C) HCO3- 2.27801e-013 19.373 pmc - R(18O) CO3-2 1.99519e-003 -4.9937 permil - R(13C) CO3-2 1.11199e-002 -5.3964 permil - R(14C) CO3-2 2.27148e-013 19.317 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11579e-002 -1.9942 permil - R(14C) Calcite 2.28704e-013 19.45 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7109e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.494e-005 6.475e-005 - [14C] 1.326e-015 1.323e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.274 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.861e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.700 -124.700 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.243e-040 - H2 2.121e-040 2.125e-040 -39.673 -39.673 0.001 (0) -O(0) 1.843e-013 - O2 9.180e-014 9.195e-014 -13.037 -13.036 0.001 (0) - O[18O] 3.663e-016 3.669e-016 -15.436 -15.435 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.657 -126.657 0.001 (0) -[13C](4) 6.494e-005 - H[13C]O3- 5.238e-005 4.792e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) - Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.572e-008 4.579e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.440 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) - [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.350 -137.350 0.001 (0) -[14C](4) 1.326e-015 - H[14C]O3- 1.071e-015 9.803e-016 -14.970 -15.009 -0.039 (0) - [14C]O2 2.230e-016 2.233e-016 -15.652 -15.651 0.001 (0) - CaH[14C]O3+ 2.263e-017 2.076e-017 -16.645 -16.683 -0.037 (0) - H[14C][18O]O2- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) - H[14C]O[18O]O- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) - H[14C]O2[18O]- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) - Ca[14C]O3 1.240e-018 1.242e-018 -17.906 -17.906 0.001 (0) - [14C]O[18O] 9.271e-019 9.286e-019 -18.033 -18.032 0.001 (0) - [14C]O3-2 6.363e-019 4.458e-019 -18.196 -18.351 -0.155 (0) - CaH[14C]O2[18O]+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) - CaH[14C][18O]O2+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) - CaH[14C]O[18O]O+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) - Ca[14C]O2[18O] 7.424e-021 7.437e-021 -20.129 -20.129 0.001 (0) - H[14C]O[18O]2- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) - H[14C][18O]2O- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) - H[14C][18O]O[18O]- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) - [14C]O2[18O]-2 3.809e-021 2.668e-021 -20.419 -20.574 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.670e-016 - O[18O] 3.663e-016 3.669e-016 -15.436 -15.435 0.001 (0) - [18O]2 3.654e-019 3.660e-019 -18.437 -18.436 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -134.49 -137.35 -2.86 [14C]H4 - [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 - [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] - [18O]2(g) -16.15 -18.44 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.71 -12.56 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.86 -7.16 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.65 -4.46 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.55 -9.86 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.04 -2.89 O2 - O[18O](g) -12.84 -15.74 -2.89 O[18O] - - -Reaction step 30. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 30 1.5000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.26e-002 - Calcite 1.23e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 7.60e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.56e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.07e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.38e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 8.48e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.74e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.19e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.75e-015 3.57e-017 2.19e-013 - Ca[14C]O2[18O](s) 1.69e-017 2.20e-019 1.35e-015 - Ca[14C]O[18O]2(s) 3.47e-020 4.51e-022 2.76e-018 - Ca[14C][18O]3(s) 2.37e-023 3.09e-025 1.89e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9921 permil - R(13C) 1.11206e-002 -5.3301 permil - R(14C) 2.20960e-013 18.791 pmc - R(18O) H2O(l) 1.99519e-003 -4.9936 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9936 permil - R(13C) CO2(aq) 1.10410e-002 -12.448 permil - R(14C) CO2(aq) 2.17806e-013 18.523 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9936 permil - R(13C) HCO3- 1.11371e-002 -3.8569 permil - R(14C) HCO3- 2.21612e-013 18.846 pmc - R(18O) CO3-2 1.99519e-003 -4.9936 permil - R(13C) CO3-2 1.11211e-002 -5.2865 permil - R(14C) CO3-2 2.20977e-013 18.792 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11591e-002 -1.8839 permil - R(14C) Calcite 2.22491e-013 18.921 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5933e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.494e-005 6.476e-005 - [14C] 1.290e-015 1.287e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.267 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.858e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.647 -124.646 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.375e-040 - H2 2.188e-040 2.191e-040 -39.660 -39.659 0.001 (0) -O(0) 1.733e-013 - O2 8.633e-014 8.647e-014 -13.064 -13.063 0.001 (0) - O[18O] 3.445e-016 3.450e-016 -15.463 -15.462 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.604 -126.603 0.001 (0) -[13C](4) 6.494e-005 - H[13C]O3- 5.238e-005 4.793e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.309 -137.308 0.001 (0) -[14C](4) 1.290e-015 - H[14C]O3- 1.042e-015 9.536e-016 -14.982 -15.021 -0.039 (0) - [14C]O2 2.169e-016 2.173e-016 -15.664 -15.663 0.001 (0) - CaH[14C]O3+ 2.201e-017 2.019e-017 -16.657 -16.695 -0.037 (0) - H[14C][18O]O2- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) - H[14C]O[18O]O- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) - H[14C]O2[18O]- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) - Ca[14C]O3 1.207e-018 1.209e-018 -17.918 -17.918 0.001 (0) - [14C]O[18O] 9.019e-019 9.034e-019 -18.045 -18.044 0.001 (0) - [14C]O3-2 6.190e-019 4.336e-019 -18.208 -18.363 -0.155 (0) - CaH[14C]O2[18O]+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) - CaH[14C][18O]O2+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) - CaH[14C]O[18O]O+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) - Ca[14C]O2[18O] 7.223e-021 7.235e-021 -20.141 -20.141 0.001 (0) - H[14C][18O]2O- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) - H[14C][18O]O[18O]- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) - H[14C]O[18O]2- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) - [14C]O2[18O]-2 3.705e-021 2.596e-021 -20.431 -20.586 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.452e-016 - O[18O] 3.445e-016 3.450e-016 -15.463 -15.462 0.001 (0) - [18O]2 3.436e-019 3.442e-019 -18.464 -18.463 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.74 -126.60 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 - [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 - [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.72 -12.57 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.87 -7.17 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.66 -4.47 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] - - -Reaction step 31. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 31 1.5500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.31e-002 - Calcite 1.28e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 7.90e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.62e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.11e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.43e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 8.82e-007 3.39e-008 6.75e-005 - Ca[13C]O[18O]2(s) 1.81e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.24e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.78e-015 3.38e-017 2.13e-013 - Ca[14C]O2[18O](s) 1.71e-017 2.08e-019 1.31e-015 - Ca[14C]O[18O]2(s) 3.51e-020 4.28e-022 2.69e-018 - Ca[14C][18O]3(s) 2.40e-023 2.93e-025 1.84e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9919 permil - R(13C) 1.11218e-002 -5.2259 permil - R(14C) 2.15115e-013 18.294 pmc - R(18O) H2O(l) 1.99519e-003 -4.9934 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.014 permil - R(18O) O2(aq) 1.99519e-003 -4.9934 permil - R(13C) CO2(aq) 1.10422e-002 -12.345 permil - R(14C) CO2(aq) 2.12045e-013 18.033 pmc - R(18O) CO2(aq) 2.07915e-003 36.88 permil - R(18O) HCO3- 1.99519e-003 -4.9934 permil - R(13C) HCO3- 1.11382e-002 -3.7526 permil - R(14C) HCO3- 2.15751e-013 18.348 pmc - R(18O) CO3-2 1.99519e-003 -4.9934 permil - R(13C) CO3-2 1.11223e-002 -5.1823 permil - R(14C) CO3-2 2.15132e-013 18.295 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11603e-002 -1.7794 permil - R(14C) Calcite 2.16606e-013 18.421 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7621e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.495e-005 6.476e-005 - [14C] 1.256e-015 1.253e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.245 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.847e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.470 -124.470 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.844e-040 - H2 2.422e-040 2.426e-040 -39.616 -39.615 0.001 (0) -O(0) 1.414e-013 - O2 7.043e-014 7.055e-014 -13.152 -13.152 0.001 (0) - O[18O] 2.811e-016 2.815e-016 -15.551 -15.551 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.427 -126.426 0.001 (0) -[13C](4) 6.495e-005 - H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O2[18O]- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.573e-008 4.580e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.144 -137.143 0.001 (0) -[14C](4) 1.256e-015 - H[14C]O3- 1.015e-015 9.284e-016 -14.994 -15.032 -0.039 (0) - [14C]O2 2.112e-016 2.115e-016 -15.675 -15.675 0.001 (0) - CaH[14C]O3+ 2.143e-017 1.966e-017 -16.669 -16.706 -0.037 (0) - H[14C][18O]O2- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) - H[14C]O[18O]O- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) - H[14C]O2[18O]- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) - Ca[14C]O3 1.175e-018 1.177e-018 -17.930 -17.929 0.001 (0) - [14C]O[18O] 8.781e-019 8.795e-019 -18.056 -18.056 0.001 (0) - [14C]O3-2 6.026e-019 4.222e-019 -18.220 -18.375 -0.155 (0) - CaH[14C]O2[18O]+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) - CaH[14C][18O]O2+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) - CaH[14C]O[18O]O+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) - Ca[14C]O2[18O] 7.032e-021 7.043e-021 -20.153 -20.152 0.001 (0) - H[14C][18O]O[18O]- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) - H[14C]O[18O]2- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) - H[14C][18O]2O- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) - [14C]O2[18O]-2 3.607e-021 2.527e-021 -20.443 -20.597 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.816e-016 - O[18O] 2.811e-016 2.815e-016 -15.551 -15.551 0.001 (0) - [18O]2 2.804e-019 2.808e-019 -18.552 -18.552 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 - [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 - [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -16.26 -18.55 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.73 -12.58 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.88 -7.18 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.67 -4.48 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.57 -9.88 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.61 -124.47 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.15 -2.89 O2 - O[18O](g) -12.96 -15.85 -2.89 O[18O] - - -Reaction step 32. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 32 1.6000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.36e-002 - Calcite 1.33e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 8.20e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.68e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.15e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.49e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 9.16e-007 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 1.88e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.29e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.81e-015 3.21e-017 2.07e-013 - Ca[14C]O2[18O](s) 1.73e-017 1.98e-019 1.28e-015 - Ca[14C]O[18O]2(s) 3.55e-020 4.05e-022 2.62e-018 - Ca[14C][18O]3(s) 2.43e-023 2.77e-025 1.79e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9918 permil - R(13C) 1.11229e-002 -5.1271 permil - R(14C) 2.09572e-013 17.822 pmc - R(18O) H2O(l) 1.99519e-003 -4.9933 permil - R(18O) OH- 1.92122e-003 -41.881 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9933 permil - R(13C) CO2(aq) 1.10433e-002 -12.247 permil - R(14C) CO2(aq) 2.06581e-013 17.568 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9933 permil - R(13C) HCO3- 1.11394e-002 -3.6537 permil - R(14C) HCO3- 2.10191e-013 17.875 pmc - R(18O) CO3-2 1.99519e-003 -4.9933 permil - R(13C) CO3-2 1.11234e-002 -5.0835 permil - R(14C) CO3-2 2.09588e-013 17.824 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11614e-002 -1.6802 permil - R(14C) Calcite 2.11025e-013 17.946 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7646e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.496e-005 6.477e-005 - [14C] 1.224e-015 1.220e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.235 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.833e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.394 -124.394 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.060e-040 - H2 2.530e-040 2.534e-040 -39.597 -39.596 0.001 (0) -O(0) 1.296e-013 - O2 6.454e-014 6.465e-014 -13.190 -13.189 0.001 (0) - O[18O] 2.575e-016 2.580e-016 -15.589 -15.588 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.351 -126.351 0.001 (0) -[13C](4) 6.496e-005 - H[13C]O3- 5.240e-005 4.793e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C][18O]O2- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) - [13C]O[18O] 4.573e-008 4.580e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.079 -137.079 0.001 (0) -[14C](4) 1.224e-015 - H[14C]O3- 9.887e-016 9.045e-016 -15.005 -15.044 -0.039 (0) - [14C]O2 2.057e-016 2.061e-016 -15.687 -15.686 0.001 (0) - CaH[14C]O3+ 2.088e-017 1.915e-017 -16.680 -16.718 -0.037 (0) - H[14C][18O]O2- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) - H[14C]O[18O]O- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) - H[14C]O2[18O]- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) - Ca[14C]O3 1.144e-018 1.146e-018 -17.941 -17.941 0.001 (0) - [14C]O[18O] 8.554e-019 8.568e-019 -18.068 -18.067 0.001 (0) - [14C]O3-2 5.871e-019 4.113e-019 -18.231 -18.386 -0.155 (0) - CaH[14C]O2[18O]+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) - CaH[14C][18O]O2+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) - CaH[14C]O[18O]O+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) - Ca[14C]O2[18O] 6.850e-021 6.862e-021 -20.164 -20.164 0.001 (0) - H[14C]O[18O]2- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) - H[14C][18O]2O- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) - H[14C][18O]O[18O]- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) - [14C]O2[18O]-2 3.514e-021 2.462e-021 -20.454 -20.609 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.581e-016 - O[18O] 2.575e-016 2.580e-016 -15.589 -15.588 0.001 (0) - [18O]2 2.569e-019 2.573e-019 -18.590 -18.589 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.49 -126.35 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -134.22 -137.08 -2.86 [14C]H4 - [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 - [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] - [18O]2(g) -16.30 -18.59 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.75 -12.59 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.89 -7.19 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.68 -4.49 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.58 -9.89 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.53 -124.39 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.30 -13.19 -2.89 O2 - O[18O](g) -13.00 -15.89 -2.89 O[18O] - - -Reaction step 33. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 33 1.6500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.41e-002 - Calcite 1.38e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 8.51e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.75e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.19e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.54e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 9.50e-007 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 1.95e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.33e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.84e-015 3.05e-017 2.02e-013 - Ca[14C]O2[18O](s) 1.75e-017 1.88e-019 1.25e-015 - Ca[14C]O[18O]2(s) 3.59e-020 3.85e-022 2.56e-018 - Ca[14C][18O]3(s) 2.46e-023 2.64e-025 1.75e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9916 permil - R(13C) 1.11239e-002 -5.0333 permil - R(14C) 2.04308e-013 17.375 pmc - R(18O) H2O(l) 1.99519e-003 -4.9932 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9932 permil - R(13C) CO2(aq) 1.10443e-002 -12.154 permil - R(14C) CO2(aq) 2.01392e-013 17.127 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9932 permil - R(13C) HCO3- 1.11404e-002 -3.5597 permil - R(14C) HCO3- 2.04911e-013 17.426 pmc - R(18O) CO3-2 1.99519e-003 -4.9932 permil - R(13C) CO3-2 1.11244e-002 -4.9897 permil - R(14C) CO3-2 2.04324e-013 17.376 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11625e-002 -1.5861 permil - R(14C) Calcite 2.05724e-013 17.495 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2391e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6591e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.496e-005 6.477e-005 - [14C] 1.193e-015 1.190e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.227 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.816e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.329 -124.328 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.254e-040 - H2 2.627e-040 2.632e-040 -39.581 -39.580 0.001 (0) -O(0) 1.202e-013 - O2 5.986e-014 5.995e-014 -13.223 -13.222 0.001 (0) - O[18O] 2.388e-016 2.392e-016 -15.622 -15.621 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.286 -126.285 0.001 (0) -[13C](4) 6.496e-005 - H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.994 -0.037 (0) - H[13C]O[18O]O- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.573e-008 4.581e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) - Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.025 -137.024 0.001 (0) -[14C](4) 1.193e-015 - H[14C]O3- 9.638e-016 8.818e-016 -15.016 -15.055 -0.039 (0) - [14C]O2 2.006e-016 2.009e-016 -15.698 -15.697 0.001 (0) - CaH[14C]O3+ 2.035e-017 1.867e-017 -16.691 -16.729 -0.037 (0) - H[14C][18O]O2- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) - H[14C]O[18O]O- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) - H[14C]O2[18O]- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) - Ca[14C]O3 1.116e-018 1.118e-018 -17.952 -17.952 0.001 (0) - [14C]O[18O] 8.340e-019 8.353e-019 -18.079 -18.078 0.001 (0) - [14C]O3-2 5.724e-019 4.010e-019 -18.242 -18.397 -0.155 (0) - CaH[14C]O2[18O]+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) - CaH[14C][18O]O2+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) - CaH[14C]O[18O]O+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) - Ca[14C]O2[18O] 6.678e-021 6.689e-021 -20.175 -20.175 0.001 (0) - H[14C][18O]2O- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) - H[14C][18O]O[18O]- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) - H[14C]O[18O]2- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) - [14C]O2[18O]-2 3.426e-021 2.400e-021 -20.465 -20.620 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.393e-016 - O[18O] 2.388e-016 2.392e-016 -15.622 -15.621 0.001 (0) - [18O]2 2.383e-019 2.387e-019 -18.623 -18.622 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 - [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 - [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -16.33 -18.62 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.76 -12.60 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.90 -7.20 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.69 -4.50 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.59 -9.90 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.47 -124.33 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] - - -Reaction step 34. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 34 1.7000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.46e-002 - Calcite 1.43e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 8.81e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.81e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.24e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.60e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 9.84e-007 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.02e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.38e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.87e-015 2.90e-017 1.97e-013 - Ca[14C]O2[18O](s) 1.77e-017 1.78e-019 1.21e-015 - Ca[14C]O[18O]2(s) 3.63e-020 3.66e-022 2.49e-018 - Ca[14C][18O]3(s) 2.48e-023 2.51e-025 1.71e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9915 permil - R(13C) 1.11249e-002 -4.944 permil - R(14C) 1.99301e-013 16.949 pmc - R(18O) H2O(l) 1.99519e-003 -4.993 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.993 permil - R(13C) CO2(aq) 1.10453e-002 -12.065 permil - R(14C) CO2(aq) 1.96457e-013 16.707 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.993 permil - R(13C) HCO3- 1.11414e-002 -3.4703 permil - R(14C) HCO3- 1.99890e-013 16.999 pmc - R(18O) CO3-2 1.99519e-003 -4.993 permil - R(13C) CO3-2 1.11254e-002 -4.9004 permil - R(14C) CO3-2 1.99317e-013 16.95 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11635e-002 -1.4965 permil - R(14C) Calcite 2.00683e-013 17.066 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6798e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.497e-005 6.478e-005 - [14C] 1.164e-015 1.161e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.200 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.802e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.108 -124.107 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.968e-040 - H2 2.984e-040 2.989e-040 -39.525 -39.524 0.001 (0) -O(0) 9.317e-014 - O2 4.640e-014 4.648e-014 -13.333 -13.333 0.001 (0) - O[18O] 1.852e-016 1.855e-016 -15.732 -15.732 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.065 -126.064 0.001 (0) -[13C](4) 6.497e-005 - H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.814 -136.814 0.001 (0) -[14C](4) 1.164e-015 - H[14C]O3- 9.402e-016 8.602e-016 -15.027 -15.065 -0.039 (0) - [14C]O2 1.956e-016 1.960e-016 -15.709 -15.708 0.001 (0) - CaH[14C]O3+ 1.985e-017 1.821e-017 -16.702 -16.740 -0.037 (0) - H[14C][18O]O2- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) - H[14C]O[18O]O- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) - H[14C]O2[18O]- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) - Ca[14C]O3 1.088e-018 1.090e-018 -17.963 -17.962 0.001 (0) - [14C]O[18O] 8.135e-019 8.149e-019 -18.090 -18.089 0.001 (0) - [14C]O3-2 5.583e-019 3.911e-019 -18.253 -18.408 -0.155 (0) - CaH[14C]O2[18O]+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) - CaH[14C][18O]O2+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) - CaH[14C]O[18O]O+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) - Ca[14C]O2[18O] 6.515e-021 6.525e-021 -20.186 -20.185 0.001 (0) - H[14C][18O]O[18O]- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) - H[14C]O[18O]2- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) - H[14C][18O]2O- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) - [14C]O2[18O]-2 3.342e-021 2.341e-021 -20.476 -20.631 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.855e-016 - O[18O] 1.852e-016 1.855e-016 -15.732 -15.732 0.001 (0) - [18O]2 1.847e-019 1.850e-019 -18.734 -18.733 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 - [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 - [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] - [18O]2(g) -16.44 -18.73 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.77 -12.61 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.92 -7.21 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.25 -124.11 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.44 -13.33 -2.89 O2 - O[18O](g) -13.14 -16.03 -2.89 O[18O] - - -Reaction step 35. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 35 1.7500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.51e-002 - Calcite 1.48e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 9.11e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.87e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.28e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.65e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.02e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.09e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.43e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.90e-015 2.76e-017 1.93e-013 - Ca[14C]O2[18O](s) 1.79e-017 1.70e-019 1.19e-015 - Ca[14C]O[18O]2(s) 3.66e-020 3.49e-022 2.43e-018 - Ca[14C][18O]3(s) 2.51e-023 2.39e-025 1.67e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9914 permil - R(13C) 1.11259e-002 -4.8591 permil - R(14C) 1.94534e-013 16.544 pmc - R(18O) H2O(l) 1.99519e-003 -4.9929 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9929 permil - R(13C) CO2(aq) 1.10463e-002 -11.981 permil - R(14C) CO2(aq) 1.91758e-013 16.307 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9929 permil - R(13C) HCO3- 1.11424e-002 -3.3852 permil - R(14C) HCO3- 1.95109e-013 16.592 pmc - R(18O) CO3-2 1.99519e-003 -4.9929 permil - R(13C) CO3-2 1.11264e-002 -4.8155 permil - R(14C) CO3-2 1.94549e-013 16.545 pmc - R(18O) Calcite 2.05263e-003 23.653 permil - R(13C) Calcite 1.11644e-002 -1.4113 permil - R(14C) Calcite 1.95883e-013 16.658 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.745e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.498e-005 6.479e-005 - [14C] 1.136e-015 1.133e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.203 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.808e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.138 -124.138 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.864e-040 - H2 2.932e-040 2.937e-040 -39.533 -39.532 0.001 (0) -O(0) 9.650e-014 - O2 4.806e-014 4.814e-014 -13.318 -13.318 0.001 (0) - O[18O] 1.918e-016 1.921e-016 -15.717 -15.717 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.095 -126.094 0.001 (0) -[13C](4) 6.498e-005 - H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.574e-008 4.582e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.183e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.856 -136.855 0.001 (0) -[14C](4) 1.136e-015 - H[14C]O3- 9.177e-016 8.396e-016 -15.037 -15.076 -0.039 (0) - [14C]O2 1.910e-016 1.913e-016 -15.719 -15.718 0.001 (0) - CaH[14C]O3+ 1.938e-017 1.778e-017 -16.713 -16.750 -0.037 (0) - H[14C][18O]O2- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) - H[14C]O[18O]O- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) - H[14C]O2[18O]- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) - Ca[14C]O3 1.062e-018 1.064e-018 -17.974 -17.973 0.001 (0) - [14C]O[18O] 7.941e-019 7.954e-019 -18.100 -18.099 0.001 (0) - [14C]O3-2 5.450e-019 3.818e-019 -18.264 -18.418 -0.155 (0) - CaH[14C]O2[18O]+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) - CaH[14C][18O]O2+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) - CaH[14C]O[18O]O+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) - Ca[14C]O2[18O] 6.359e-021 6.369e-021 -20.197 -20.196 0.001 (0) - H[14C]O[18O]2- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) - H[14C][18O]2O- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) - H[14C][18O]O[18O]- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) - [14C]O2[18O]-2 3.262e-021 2.285e-021 -20.487 -20.641 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.922e-016 - O[18O] 1.918e-016 1.921e-016 -15.717 -15.717 0.001 (0) - [18O]2 1.913e-019 1.916e-019 -18.718 -18.718 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -133.99 -136.85 -2.86 [14C]H4 - [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 - [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] - [18O]2(g) -16.43 -18.72 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.78 -12.62 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.93 -7.22 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.72 -4.52 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.61 -9.92 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.28 -124.14 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.43 -13.32 -2.89 O2 - O[18O](g) -13.13 -16.02 -2.89 O[18O] - - -Reaction step 36. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 36 1.8000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.56e-002 - Calcite 1.53e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 9.42e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.93e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.32e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.71e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.05e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.16e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.48e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.93e-015 2.63e-017 1.88e-013 - Ca[14C]O2[18O](s) 1.80e-017 1.62e-019 1.16e-015 - Ca[14C]O[18O]2(s) 3.70e-020 3.32e-022 2.38e-018 - Ca[14C][18O]3(s) 2.53e-023 2.27e-025 1.63e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9912 permil - R(13C) 1.11268e-002 -4.7781 permil - R(14C) 1.89990e-013 16.157 pmc - R(18O) H2O(l) 1.99519e-003 -4.9927 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9927 permil - R(13C) CO2(aq) 1.10472e-002 -11.9 permil - R(14C) CO2(aq) 1.87278e-013 15.927 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9927 permil - R(13C) HCO3- 1.11433e-002 -3.3041 permil - R(14C) HCO3- 1.90551e-013 16.205 pmc - R(18O) CO3-2 1.99519e-003 -4.9927 permil - R(13C) CO3-2 1.11273e-002 -4.7344 permil - R(14C) CO3-2 1.90005e-013 16.158 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11653e-002 -1.33 permil - R(14C) Calcite 1.91307e-013 16.269 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2214e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6727e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.498e-005 6.479e-005 - [14C] 1.110e-015 1.106e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.176 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.795e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.921 -123.920 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.646e-040 - H2 3.323e-040 3.328e-040 -39.478 -39.478 0.001 (0) -O(0) 7.513e-014 - O2 3.742e-014 3.748e-014 -13.427 -13.426 0.001 (0) - O[18O] 1.493e-016 1.496e-016 -15.826 -15.825 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.878 -125.877 0.001 (0) -[13C](4) 6.498e-005 - H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.648 -136.648 0.001 (0) -[14C](4) 1.110e-015 - H[14C]O3- 8.963e-016 8.200e-016 -15.048 -15.086 -0.039 (0) - [14C]O2 1.865e-016 1.868e-016 -15.729 -15.729 0.001 (0) - CaH[14C]O3+ 1.893e-017 1.736e-017 -16.723 -16.760 -0.037 (0) - H[14C][18O]O2- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) - H[14C]O[18O]O- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) - H[14C]O2[18O]- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) - Ca[14C]O3 1.038e-018 1.039e-018 -17.984 -17.983 0.001 (0) - [14C]O[18O] 7.755e-019 7.768e-019 -18.110 -18.110 0.001 (0) - [14C]O3-2 5.322e-019 3.729e-019 -18.274 -18.428 -0.155 (0) - CaH[14C]O2[18O]+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) - CaH[14C][18O]O2+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) - CaH[14C]O[18O]O+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) - Ca[14C]O2[18O] 6.210e-021 6.221e-021 -20.207 -20.206 0.001 (0) - H[14C][18O]2O- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) - H[14C][18O]O[18O]- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) - H[14C]O[18O]2- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) - [14C]O2[18O]-2 3.186e-021 2.232e-021 -20.497 -20.651 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.496e-016 - O[18O] 1.493e-016 1.496e-016 -15.826 -15.825 0.001 (0) - [18O]2 1.490e-019 1.492e-019 -18.827 -18.826 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.02 -125.88 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 - [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 - [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] - [18O]2(g) -16.54 -18.83 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.79 -12.63 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.94 -7.23 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.73 -4.53 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.62 -9.93 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.06 -123.92 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.53 -13.43 -2.89 O2 - O[18O](g) -13.23 -16.13 -2.89 O[18O] - - -Reaction step 37. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 37 1.8500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.61e-002 - Calcite 1.58e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 9.72e-005 3.03e-006 6.05e-003 - CaCO[18O]2(s) 1.99e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.36e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.76e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.09e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.23e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.52e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.95e-015 2.51e-017 1.84e-013 - Ca[14C]O2[18O](s) 1.82e-017 1.55e-019 1.13e-015 - Ca[14C]O[18O]2(s) 3.73e-020 3.17e-022 2.32e-018 - Ca[14C][18O]3(s) 2.55e-023 2.17e-025 1.59e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9911 permil - R(13C) 1.11276e-002 -4.7007 permil - R(14C) 1.85653e-013 15.788 pmc - R(18O) H2O(l) 1.99519e-003 -4.9926 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9926 permil - R(13C) CO2(aq) 1.10480e-002 -11.824 permil - R(14C) CO2(aq) 1.83003e-013 15.563 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9926 permil - R(13C) HCO3- 1.11441e-002 -3.2267 permil - R(14C) HCO3- 1.86202e-013 15.835 pmc - R(18O) CO3-2 1.99519e-003 -4.9926 permil - R(13C) CO3-2 1.11281e-002 -4.6571 permil - R(14C) CO3-2 1.85667e-013 15.79 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11662e-002 -1.2524 permil - R(14C) Calcite 1.86940e-013 15.898 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7013e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.499e-005 6.480e-005 - [14C] 1.084e-015 1.081e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.205 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.783e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.152 -124.151 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.818e-040 - H2 2.909e-040 2.914e-040 -39.536 -39.536 0.001 (0) -O(0) 9.803e-014 - O2 4.882e-014 4.890e-014 -13.311 -13.311 0.001 (0) - O[18O] 1.948e-016 1.951e-016 -15.710 -15.710 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.109 -126.108 0.001 (0) -[13C](4) 6.499e-005 - H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.889 -136.889 0.001 (0) -[14C](4) 1.084e-015 - H[14C]O3- 8.758e-016 8.013e-016 -15.058 -15.096 -0.039 (0) - [14C]O2 1.822e-016 1.825e-016 -15.739 -15.739 0.001 (0) - CaH[14C]O3+ 1.849e-017 1.697e-017 -16.733 -16.770 -0.037 (0) - H[14C][18O]O2- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) - H[14C]O[18O]O- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) - H[14C]O2[18O]- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) - Ca[14C]O3 1.014e-018 1.016e-018 -17.994 -17.993 0.001 (0) - [14C]O[18O] 7.578e-019 7.591e-019 -18.120 -18.120 0.001 (0) - [14C]O3-2 5.201e-019 3.644e-019 -18.284 -18.438 -0.155 (0) - CaH[14C]O2[18O]+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) - CaH[14C][18O]O2+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) - CaH[14C]O[18O]O+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) - Ca[14C]O2[18O] 6.069e-021 6.079e-021 -20.217 -20.216 0.001 (0) - H[14C][18O]O[18O]- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) - H[14C]O[18O]2- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) - H[14C][18O]2O- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) - [14C]O2[18O]-2 3.113e-021 2.181e-021 -20.507 -20.661 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.952e-016 - O[18O] 1.948e-016 1.951e-016 -15.710 -15.710 0.001 (0) - [18O]2 1.943e-019 1.947e-019 -18.711 -18.711 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 - [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 - [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.29 -124.15 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] - - -Reaction step 38. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 38 1.9000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.66e-002 - Calcite 1.63e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.00e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.06e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.41e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.82e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.12e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.30e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.57e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 2.97e-015 2.40e-017 1.80e-013 - Ca[14C]O2[18O](s) 1.83e-017 1.48e-019 1.11e-015 - Ca[14C]O[18O]2(s) 3.76e-020 3.03e-022 2.27e-018 - Ca[14C][18O]3(s) 2.57e-023 2.07e-025 1.55e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9909 permil - R(13C) 1.11285e-002 -4.6269 permil - R(14C) 1.81510e-013 15.436 pmc - R(18O) H2O(l) 1.99519e-003 -4.9925 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.015 permil - R(18O) O2(aq) 1.99519e-003 -4.9925 permil - R(13C) CO2(aq) 1.10488e-002 -11.75 permil - R(14C) CO2(aq) 1.78919e-013 15.216 pmc - R(18O) CO2(aq) 2.07915e-003 36.881 permil - R(18O) HCO3- 1.99519e-003 -4.9925 permil - R(13C) HCO3- 1.11450e-002 -3.1527 permil - R(14C) HCO3- 1.82046e-013 15.482 pmc - R(18O) CO3-2 1.99519e-003 -4.9925 permil - R(13C) CO3-2 1.11290e-002 -4.5833 permil - R(14C) CO3-2 1.81524e-013 15.437 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11670e-002 -1.1783 permil - R(14C) Calcite 1.82768e-013 15.543 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.261e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8243e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.499e-005 6.480e-005 - [14C] 1.060e-015 1.057e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.242 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.768e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.446 -124.445 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.913e-040 - H2 2.457e-040 2.461e-040 -39.610 -39.609 0.001 (0) -O(0) 1.375e-013 - O2 6.845e-014 6.857e-014 -13.165 -13.164 0.001 (0) - O[18O] 2.732e-016 2.736e-016 -15.564 -15.563 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.402 -126.401 0.001 (0) -[13C](4) 6.499e-005 - H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) - Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.575e-008 4.583e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.193 -137.192 0.001 (0) -[14C](4) 1.060e-015 - H[14C]O3- 8.563e-016 7.834e-016 -15.067 -15.106 -0.039 (0) - [14C]O2 1.782e-016 1.785e-016 -15.749 -15.748 0.001 (0) - CaH[14C]O3+ 1.808e-017 1.659e-017 -16.743 -16.780 -0.037 (0) - H[14C][18O]O2- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) - H[14C]O[18O]O- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) - H[14C]O2[18O]- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) - Ca[14C]O3 9.912e-019 9.929e-019 -18.004 -18.003 0.001 (0) - [14C]O[18O] 7.409e-019 7.421e-019 -18.130 -18.130 0.001 (0) - [14C]O3-2 5.085e-019 3.562e-019 -18.294 -18.448 -0.155 (0) - CaH[14C]O2[18O]+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) - CaH[14C][18O]O2+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) - CaH[14C]O[18O]O+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) - Ca[14C]O2[18O] 5.933e-021 5.943e-021 -20.227 -20.226 0.001 (0) - H[14C]O[18O]2- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) - H[14C][18O]2O- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) - H[14C][18O]O[18O]- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) - [14C]O2[18O]-2 3.044e-021 2.132e-021 -20.517 -20.671 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.737e-016 - O[18O] 2.732e-016 2.736e-016 -15.564 -15.563 0.001 (0) - [18O]2 2.725e-019 2.729e-019 -18.565 -18.564 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 - [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 - [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.81 -12.65 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.96 -7.25 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.75 -4.55 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.64 -9.95 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] - - -Reaction step 39. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 39 1.9500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.71e-002 - Calcite 1.68e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.03e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.12e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.45e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.87e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.15e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.37e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.62e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 3.00e-015 2.29e-017 1.76e-013 - Ca[14C]O2[18O](s) 1.85e-017 1.41e-019 1.08e-015 - Ca[14C]O[18O]2(s) 3.79e-020 2.90e-022 2.22e-018 - Ca[14C][18O]3(s) 2.59e-023 1.98e-025 1.52e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9908 permil - R(13C) 1.11293e-002 -4.5562 permil - R(14C) 1.77548e-013 15.099 pmc - R(18O) H2O(l) 1.99519e-003 -4.9923 permil - R(18O) OH- 1.92122e-003 -41.88 permil - R(18O) H3O+ 2.04132e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9923 permil - R(13C) CO2(aq) 1.10496e-002 -11.68 permil - R(14C) CO2(aq) 1.75013e-013 14.884 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9923 permil - R(13C) HCO3- 1.11457e-002 -3.0819 permil - R(14C) HCO3- 1.78072e-013 15.144 pmc - R(18O) CO3-2 1.99519e-003 -4.9923 permil - R(13C) CO3-2 1.11297e-002 -4.5126 permil - R(14C) CO3-2 1.77561e-013 15.1 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11678e-002 -1.1074 permil - R(14C) Calcite 1.78778e-013 15.204 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.3027e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7083e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.499e-005 6.480e-005 - [14C] 1.037e-015 1.034e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.263 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.777e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.619 -124.618 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.446e-040 - H2 2.223e-040 2.227e-040 -39.653 -39.652 0.001 (0) -O(0) 1.679e-013 - O2 8.360e-014 8.374e-014 -13.078 -13.077 0.001 (0) - O[18O] 3.336e-016 3.342e-016 -15.477 -15.476 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.576 -126.575 0.001 (0) -[13C](4) 6.499e-005 - H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.376 -137.375 0.001 (0) -[14C](4) 1.037e-015 - H[14C]O3- 8.376e-016 7.663e-016 -15.077 -15.116 -0.039 (0) - [14C]O2 1.743e-016 1.746e-016 -15.759 -15.758 0.001 (0) - CaH[14C]O3+ 1.769e-017 1.622e-017 -16.752 -16.790 -0.037 (0) - H[14C][18O]O2- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) - H[14C]O[18O]O- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) - H[14C]O2[18O]- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) - Ca[14C]O3 9.696e-019 9.712e-019 -18.013 -18.013 0.001 (0) - [14C]O[18O] 7.247e-019 7.259e-019 -18.140 -18.139 0.001 (0) - [14C]O3-2 4.974e-019 3.484e-019 -18.303 -18.458 -0.155 (0) - CaH[14C]O2[18O]+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) - CaH[14C][18O]O2+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) - CaH[14C]O[18O]O+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) - Ca[14C]O2[18O] 5.804e-021 5.813e-021 -20.236 -20.236 0.001 (0) - H[14C][18O]2O- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) - H[14C][18O]O[18O]- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) - H[14C]O[18O]2- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) - [14C]O2[18O]-2 2.977e-021 2.086e-021 -20.526 -20.681 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.343e-016 - O[18O] 3.336e-016 3.342e-016 -15.477 -15.476 0.001 (0) - [18O]2 3.328e-019 3.333e-019 -18.478 -18.477 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -134.52 -137.38 -2.86 [14C]H4 - [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 - [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.82 -12.66 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.97 -7.26 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.76 -4.56 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.65 -9.96 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.08 -2.89 O2 - O[18O](g) -12.88 -15.78 -2.89 O[18O] - - -Reaction step 40. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 40 2.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.76e-002 - Calcite 1.73e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.06e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.18e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.49e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.93e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.19e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.44e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.67e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 3.02e-015 2.20e-017 1.72e-013 - Ca[14C]O2[18O](s) 1.86e-017 1.35e-019 1.06e-015 - Ca[14C]O[18O]2(s) 3.82e-020 2.77e-022 2.17e-018 - Ca[14C][18O]3(s) 2.61e-023 1.90e-025 1.49e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9907 permil - R(13C) 1.11300e-002 -4.4886 permil - R(14C) 1.73754e-013 14.776 pmc - R(18O) H2O(l) 1.99519e-003 -4.9922 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9922 permil - R(13C) CO2(aq) 1.10504e-002 -11.613 permil - R(14C) CO2(aq) 1.71275e-013 14.566 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9922 permil - R(13C) HCO3- 1.11465e-002 -3.0142 permil - R(14C) HCO3- 1.74268e-013 14.82 pmc - R(18O) CO3-2 1.99519e-003 -4.9922 permil - R(13C) CO3-2 1.11305e-002 -4.445 permil - R(14C) CO3-2 1.73768e-013 14.778 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11686e-002 -1.0395 permil - R(14C) Calcite 1.74959e-013 14.879 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2521e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7919e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.500e-005 6.481e-005 - [14C] 1.015e-015 1.012e-015 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.247 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.770e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.490 -124.489 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.789e-040 - H2 2.394e-040 2.398e-040 -39.621 -39.620 0.001 (0) -O(0) 1.447e-013 - O2 7.206e-014 7.218e-014 -13.142 -13.142 0.001 (0) - O[18O] 2.875e-016 2.880e-016 -15.541 -15.541 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.447 -126.446 0.001 (0) -[13C](4) 6.500e-005 - H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) - [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.256 -137.256 0.001 (0) -[14C](4) 1.015e-015 - H[14C]O3- 8.197e-016 7.499e-016 -15.086 -15.125 -0.039 (0) - [14C]O2 1.706e-016 1.708e-016 -15.768 -15.767 0.001 (0) - CaH[14C]O3+ 1.731e-017 1.588e-017 -16.762 -16.799 -0.037 (0) - H[14C][18O]O2- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) - H[14C]O[18O]O- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) - H[14C]O2[18O]- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) - Ca[14C]O3 9.489e-019 9.504e-019 -18.023 -18.022 0.001 (0) - [14C]O[18O] 7.092e-019 7.104e-019 -18.149 -18.148 0.001 (0) - [14C]O3-2 4.868e-019 3.410e-019 -18.313 -18.467 -0.155 (0) - CaH[14C]O2[18O]+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) - CaH[14C][18O]O2+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) - CaH[14C]O[18O]O+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) - Ca[14C]O2[18O] 5.680e-021 5.689e-021 -20.246 -20.245 0.001 (0) - H[14C][18O]O[18O]- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) - H[14C]O[18O]2- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) - H[14C][18O]2O- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) - [14C]O2[18O]-2 2.914e-021 2.041e-021 -20.536 -20.690 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.881e-016 - O[18O] 2.875e-016 2.880e-016 -15.541 -15.541 0.001 (0) - [18O]2 2.868e-019 2.873e-019 -18.542 -18.542 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.59 -126.45 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.40 -137.26 -2.86 [14C]H4 - [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 - [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -16.25 -18.54 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.83 -12.67 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.98 -7.27 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.76 -4.57 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.66 -9.97 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.63 -124.49 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.25 -13.14 -2.89 O2 - O[18O](g) -12.95 -15.84 -2.89 O[18O] - - -Reaction step 41. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 41 2.0500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.81e-002 - Calcite 1.77e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.09e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.24e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.53e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 1.98e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.22e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.51e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.71e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 3.04e-015 2.10e-017 1.68e-013 - Ca[14C]O2[18O](s) 1.87e-017 1.30e-019 1.04e-015 - Ca[14C]O[18O]2(s) 3.84e-020 2.66e-022 2.13e-018 - Ca[14C][18O]3(s) 2.63e-023 1.82e-025 1.46e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9905 permil - R(13C) 1.11307e-002 -4.4238 permil - R(14C) 1.70120e-013 14.467 pmc - R(18O) H2O(l) 1.99519e-003 -4.9921 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9921 permil - R(13C) CO2(aq) 1.10511e-002 -11.549 permil - R(14C) CO2(aq) 1.67692e-013 14.261 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9921 permil - R(13C) HCO3- 1.11472e-002 -2.9493 permil - R(14C) HCO3- 1.70623e-013 14.51 pmc - R(18O) CO3-2 1.99519e-003 -4.9921 permil - R(13C) CO3-2 1.11312e-002 -4.3802 permil - R(14C) CO3-2 1.70133e-013 14.468 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11693e-002 -0.9745 permil - R(14C) Calcite 1.71299e-013 14.568 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2745e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5772e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.500e-005 6.481e-005 - [14C] 9.935e-016 9.906e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.259 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.767e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.584 -124.583 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.538e-040 - H2 2.269e-040 2.273e-040 -39.644 -39.643 0.001 (0) -O(0) 1.611e-013 - O2 8.025e-014 8.038e-014 -13.096 -13.095 0.001 (0) - O[18O] 3.202e-016 3.207e-016 -15.495 -15.494 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.540 -126.539 0.001 (0) -[13C](4) 6.500e-005 - H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.359 -137.358 0.001 (0) -[14C](4) 9.935e-016 - H[14C]O3- 8.025e-016 7.342e-016 -15.096 -15.134 -0.039 (0) - [14C]O2 1.670e-016 1.673e-016 -15.777 -15.777 0.001 (0) - CaH[14C]O3+ 1.695e-017 1.555e-017 -16.771 -16.808 -0.037 (0) - H[14C][18O]O2- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) - H[14C]O[18O]O- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) - H[14C]O2[18O]- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) - Ca[14C]O3 9.290e-019 9.306e-019 -18.032 -18.031 0.001 (0) - [14C]O[18O] 6.944e-019 6.955e-019 -18.158 -18.158 0.001 (0) - [14C]O3-2 4.766e-019 3.339e-019 -18.322 -18.476 -0.155 (0) - CaH[14C]O2[18O]+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) - CaH[14C][18O]O2+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) - CaH[14C]O[18O]O+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) - Ca[14C]O2[18O] 5.561e-021 5.570e-021 -20.255 -20.254 0.001 (0) - H[14C]O[18O]2- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) - H[14C][18O]2O- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) - H[14C][18O]O[18O]- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) - [14C]O2[18O]-2 2.853e-021 1.998e-021 -20.545 -20.699 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.209e-016 - O[18O] 3.202e-016 3.207e-016 -15.495 -15.494 0.001 (0) - [18O]2 3.195e-019 3.200e-019 -18.496 -18.495 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.68 -126.54 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 - [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 - [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -16.20 -18.49 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.72 -124.58 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.49 -39.64 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.20 -13.09 -2.89 O2 - O[18O](g) -12.90 -15.79 -2.89 O[18O] - - -Reaction step 42. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 42 2.1000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.86e-002 - Calcite 1.82e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.12e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.31e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.58e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.04e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.25e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.58e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.76e-012 4.76e-014 9.49e-011 - Ca[14C]O3(s) 3.06e-015 2.02e-017 1.65e-013 - Ca[14C]O2[18O](s) 1.88e-017 1.24e-019 1.02e-015 - Ca[14C]O[18O]2(s) 3.87e-020 2.55e-022 2.08e-018 - Ca[14C][18O]3(s) 2.65e-023 1.74e-025 1.43e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9904 permil - R(13C) 1.11314e-002 -4.3617 permil - R(14C) 1.66635e-013 14.171 pmc - R(18O) H2O(l) 1.99519e-003 -4.9919 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9919 permil - R(13C) CO2(aq) 1.10518e-002 -11.487 permil - R(14C) CO2(aq) 1.64256e-013 13.969 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9919 permil - R(13C) HCO3- 1.11479e-002 -2.8871 permil - R(14C) HCO3- 1.67127e-013 14.213 pmc - R(18O) CO3-2 1.99519e-003 -4.9919 permil - R(13C) CO3-2 1.11319e-002 -4.318 permil - R(14C) CO3-2 1.66647e-013 14.172 pmc - R(18O) Calcite 2.05263e-003 23.654 permil - R(13C) Calcite 1.11700e-002 -0.91214 permil - R(14C) Calcite 1.67789e-013 14.269 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7263e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.501e-005 6.482e-005 - [14C] 9.731e-016 9.703e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.254 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.757e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.548 -124.547 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.633e-040 - H2 2.316e-040 2.320e-040 -39.635 -39.634 0.001 (0) -O(0) 1.546e-013 - O2 7.699e-014 7.712e-014 -13.114 -13.113 0.001 (0) - O[18O] 3.072e-016 3.077e-016 -15.513 -15.512 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.504 -126.503 0.001 (0) -[13C](4) 6.501e-005 - H[13C]O3- 5.244e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.332 -137.331 0.001 (0) -[14C](4) 9.731e-016 - H[14C]O3- 7.861e-016 7.192e-016 -15.105 -15.143 -0.039 (0) - [14C]O2 1.636e-016 1.638e-016 -15.786 -15.786 0.001 (0) - CaH[14C]O3+ 1.660e-017 1.523e-017 -16.780 -16.817 -0.037 (0) - H[14C][18O]O2- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) - H[14C]O[18O]O- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) - H[14C]O2[18O]- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) - Ca[14C]O3 9.100e-019 9.115e-019 -18.041 -18.040 0.001 (0) - [14C]O[18O] 6.802e-019 6.813e-019 -18.167 -18.167 0.001 (0) - [14C]O3-2 4.668e-019 3.270e-019 -18.331 -18.485 -0.155 (0) - CaH[14C]O2[18O]+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) - CaH[14C][18O]O2+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) - CaH[14C]O[18O]O+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) - Ca[14C]O2[18O] 5.447e-021 5.456e-021 -20.264 -20.263 0.001 (0) - H[14C][18O]2O- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) - H[14C][18O]O[18O]- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) - H[14C]O[18O]2- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) - [14C]O2[18O]-2 2.794e-021 1.957e-021 -20.554 -20.708 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.078e-016 - O[18O] 3.072e-016 3.077e-016 -15.513 -15.512 0.001 (0) - [18O]2 3.065e-019 3.070e-019 -18.514 -18.513 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.47 -137.33 -2.86 [14C]H4 - [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 - [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -16.22 -18.51 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.85 -12.69 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -14.99 -7.29 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.78 -4.59 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.68 -9.99 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.69 -124.55 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.48 -39.63 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.22 -13.11 -2.89 O2 - O[18O](g) -12.92 -15.81 -2.89 O[18O] - - -Reaction step 43. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 43 2.1500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.91e-002 - Calcite 1.87e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.15e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.37e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.62e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.09e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.29e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.64e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.81e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.08e-015 1.94e-017 1.62e-013 - Ca[14C]O2[18O](s) 1.90e-017 1.19e-019 9.95e-016 - Ca[14C]O[18O]2(s) 3.89e-020 2.45e-022 2.04e-018 - Ca[14C][18O]3(s) 2.66e-023 1.67e-025 1.40e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9903 permil - R(13C) 1.11321e-002 -4.302 permil - R(14C) 1.63289e-013 13.886 pmc - R(18O) H2O(l) 1.99519e-003 -4.9918 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9918 permil - R(13C) CO2(aq) 1.10524e-002 -11.428 permil - R(14C) CO2(aq) 1.60959e-013 13.688 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9918 permil - R(13C) HCO3- 1.11486e-002 -2.8273 permil - R(14C) HCO3- 1.63771e-013 13.927 pmc - R(18O) CO3-2 1.99519e-003 -4.9918 permil - R(13C) CO3-2 1.11326e-002 -4.2584 permil - R(14C) CO3-2 1.63302e-013 13.888 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11707e-002 -0.85228 permil - R(14C) Calcite 1.64421e-013 13.983 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6983e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.501e-005 6.482e-005 - [14C] 9.536e-016 9.508e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.275 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.770e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.708 -124.708 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.224e-040 - H2 2.112e-040 2.115e-040 -39.675 -39.675 0.001 (0) -O(0) 1.860e-013 - O2 9.263e-014 9.278e-014 -13.033 -13.033 0.001 (0) - O[18O] 3.696e-016 3.702e-016 -15.432 -15.432 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.665 -126.664 0.001 (0) -[13C](4) 6.501e-005 - H[13C]O3- 5.244e-005 4.797e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.584e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.884 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.502 -137.501 0.001 (0) -[14C](4) 9.536e-016 - H[14C]O3- 7.703e-016 7.047e-016 -15.113 -15.152 -0.039 (0) - [14C]O2 1.603e-016 1.605e-016 -15.795 -15.794 0.001 (0) - CaH[14C]O3+ 1.627e-017 1.492e-017 -16.789 -16.826 -0.037 (0) - H[14C][18O]O2- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) - H[14C]O[18O]O- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) - H[14C]O2[18O]- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) - Ca[14C]O3 8.917e-019 8.932e-019 -18.050 -18.049 0.001 (0) - [14C]O[18O] 6.665e-019 6.676e-019 -18.176 -18.175 0.001 (0) - [14C]O3-2 4.574e-019 3.205e-019 -18.340 -18.494 -0.155 (0) - CaH[14C]O2[18O]+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) - CaH[14C][18O]O2+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) - CaH[14C]O[18O]O+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) - Ca[14C]O2[18O] 5.338e-021 5.346e-021 -20.273 -20.272 0.001 (0) - H[14C][18O]O[18O]- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) - H[14C]O[18O]2- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) - H[14C][18O]2O- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) - [14C]O2[18O]-2 2.738e-021 1.918e-021 -20.563 -20.717 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.704e-016 - O[18O] 3.696e-016 3.702e-016 -15.432 -15.432 0.001 (0) - [18O]2 3.687e-019 3.693e-019 -18.433 -18.433 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 - [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 - [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -16.14 -18.43 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.85 -12.70 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.00 -7.30 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.79 -4.60 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.69 -10.00 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.85 -124.71 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.03 -2.89 O2 - O[18O](g) -12.84 -15.73 -2.89 O[18O] - - -Reaction step 44. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 44 2.2000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 1.96e-002 - Calcite 1.92e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.18e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.43e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.66e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.15e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.32e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.71e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.86e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.10e-015 1.86e-017 1.58e-013 - Ca[14C]O2[18O](s) 1.91e-017 1.15e-019 9.76e-016 - Ca[14C]O[18O]2(s) 3.92e-020 2.35e-022 2.00e-018 - Ca[14C][18O]3(s) 2.68e-023 1.61e-025 1.37e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9901 permil - R(13C) 1.11327e-002 -4.2447 permil - R(14C) 1.60075e-013 13.613 pmc - R(18O) H2O(l) 1.99519e-003 -4.9916 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9916 permil - R(13C) CO2(aq) 1.10531e-002 -11.371 permil - R(14C) CO2(aq) 1.57791e-013 13.419 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9916 permil - R(13C) HCO3- 1.11492e-002 -2.7699 permil - R(14C) HCO3- 1.60548e-013 13.653 pmc - R(18O) CO3-2 1.99519e-003 -4.9916 permil - R(13C) CO3-2 1.11332e-002 -4.2011 permil - R(14C) CO3-2 1.60088e-013 13.614 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11713e-002 -0.79477 permil - R(14C) Calcite 1.61185e-013 13.707 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6361e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.501e-005 6.482e-005 - [14C] 9.348e-016 9.321e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.268 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.766e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.655 -124.654 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.355e-040 - H2 2.177e-040 2.181e-040 -39.662 -39.661 0.001 (0) -O(0) 1.750e-013 - O2 8.714e-014 8.728e-014 -13.060 -13.059 0.001 (0) - O[18O] 3.477e-016 3.483e-016 -15.459 -15.458 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.612 -126.611 0.001 (0) -[13C](4) 6.501e-005 - H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.457 -137.456 0.001 (0) -[14C](4) 9.348e-016 - H[14C]O3- 7.551e-016 6.909e-016 -15.122 -15.161 -0.039 (0) - [14C]O2 1.571e-016 1.574e-016 -15.804 -15.803 0.001 (0) - CaH[14C]O3+ 1.595e-017 1.463e-017 -16.797 -16.835 -0.037 (0) - H[14C][18O]O2- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) - H[14C]O[18O]O- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) - H[14C]O2[18O]- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) - Ca[14C]O3 8.742e-019 8.756e-019 -18.058 -18.058 0.001 (0) - [14C]O[18O] 6.534e-019 6.545e-019 -18.185 -18.184 0.001 (0) - [14C]O3-2 4.484e-019 3.142e-019 -18.348 -18.503 -0.155 (0) - CaH[14C]O2[18O]+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) - CaH[14C][18O]O2+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) - CaH[14C]O[18O]O+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) - Ca[14C]O2[18O] 5.232e-021 5.241e-021 -20.281 -20.281 0.001 (0) - H[14C]O[18O]2- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) - H[14C][18O]2O- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) - H[14C][18O]O[18O]- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) - [14C]O2[18O]-2 2.684e-021 1.880e-021 -20.571 -20.726 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.484e-016 - O[18O] 3.477e-016 3.483e-016 -15.459 -15.458 0.001 (0) - [18O]2 3.469e-019 3.474e-019 -18.460 -18.459 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 - [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 - [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] - [18O]2(g) -16.17 -18.46 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.86 -12.71 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.01 -7.31 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.80 -4.61 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.70 -10.01 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.79 -124.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.17 -13.06 -2.89 O2 - O[18O](g) -12.87 -15.76 -2.89 O[18O] - - -Reaction step 45. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 45 2.2500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.01e-002 - Calcite 1.97e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.21e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.49e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.70e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.20e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.36e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.78e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.90e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.12e-015 1.79e-017 1.55e-013 - Ca[14C]O2[18O](s) 1.92e-017 1.10e-019 9.57e-016 - Ca[14C]O[18O]2(s) 3.94e-020 2.26e-022 1.96e-018 - Ca[14C][18O]3(s) 2.69e-023 1.55e-025 1.34e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.99 permil - R(13C) 1.11334e-002 -4.1896 permil - R(14C) 1.56985e-013 13.35 pmc - R(18O) H2O(l) 1.99519e-003 -4.9915 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.016 permil - R(18O) O2(aq) 1.99519e-003 -4.9915 permil - R(13C) CO2(aq) 1.10537e-002 -11.316 permil - R(14C) CO2(aq) 1.54745e-013 13.16 pmc - R(18O) CO2(aq) 2.07916e-003 36.882 permil - R(18O) HCO3- 1.99519e-003 -4.9915 permil - R(13C) HCO3- 1.11498e-002 -2.7148 permil - R(14C) HCO3- 1.57449e-013 13.39 pmc - R(18O) CO3-2 1.99519e-003 -4.9915 permil - R(13C) CO3-2 1.11338e-002 -4.146 permil - R(14C) CO3-2 1.56998e-013 13.351 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11719e-002 -0.73948 permil - R(14C) Calcite 1.58073e-013 13.443 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2814e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7665e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.502e-005 6.483e-005 - [14C] 9.168e-016 9.141e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.240 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.764e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.428 -124.427 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.963e-040 - H2 2.482e-040 2.486e-040 -39.605 -39.605 0.001 (0) -O(0) 1.347e-013 - O2 6.709e-014 6.720e-014 -13.173 -13.173 0.001 (0) - O[18O] 2.677e-016 2.682e-016 -15.572 -15.572 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.385 -126.384 0.001 (0) -[13C](4) 6.502e-005 - H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.238 -137.238 0.001 (0) -[14C](4) 9.168e-016 - H[14C]O3- 7.406e-016 6.775e-016 -15.130 -15.169 -0.039 (0) - [14C]O2 1.541e-016 1.544e-016 -15.812 -15.811 0.001 (0) - CaH[14C]O3+ 1.564e-017 1.435e-017 -16.806 -16.843 -0.037 (0) - H[14C][18O]O2- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) - H[14C]O[18O]O- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) - H[14C]O2[18O]- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) - Ca[14C]O3 8.573e-019 8.587e-019 -18.067 -18.066 0.001 (0) - [14C]O[18O] 6.408e-019 6.418e-019 -18.193 -18.193 0.001 (0) - [14C]O3-2 4.398e-019 3.081e-019 -18.357 -18.511 -0.155 (0) - CaH[14C]O2[18O]+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) - CaH[14C][18O]O2+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) - CaH[14C]O[18O]O+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) - Ca[14C]O2[18O] 5.131e-021 5.140e-021 -20.290 -20.289 0.001 (0) - H[14C][18O]2O- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) - H[14C][18O]O[18O]- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) - H[14C]O[18O]2- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) - [14C]O2[18O]-2 2.632e-021 1.844e-021 -20.580 -20.734 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.683e-016 - O[18O] 2.677e-016 2.682e-016 -15.572 -15.572 0.001 (0) - [18O]2 2.671e-019 2.675e-019 -18.573 -18.573 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.52 -126.38 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 - [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 - [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -16.28 -18.57 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.57 -124.43 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.28 -13.17 -2.89 O2 - O[18O](g) -12.98 -15.87 -2.89 O[18O] - - -Reaction step 46. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 46 2.3000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.06e-002 - Calcite 2.02e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.24e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.55e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.75e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.26e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.39e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.85e-009 6.95e-011 1.39e-007 - Ca[13C][18O]3(s) 1.95e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.13e-015 1.72e-017 1.52e-013 - Ca[14C]O2[18O](s) 1.93e-017 1.06e-019 9.39e-016 - Ca[14C]O[18O]2(s) 3.96e-020 2.17e-022 1.93e-018 - Ca[14C][18O]3(s) 2.71e-023 1.49e-025 1.32e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9898 permil - R(13C) 1.11340e-002 -4.1366 permil - R(14C) 1.54013e-013 13.098 pmc - R(18O) H2O(l) 1.99519e-003 -4.9914 permil - R(18O) OH- 1.92122e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9914 permil - R(13C) CO2(aq) 1.10543e-002 -11.264 permil - R(14C) CO2(aq) 1.51815e-013 12.911 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9914 permil - R(13C) HCO3- 1.11504e-002 -2.6617 permil - R(14C) HCO3- 1.54468e-013 13.136 pmc - R(18O) CO3-2 1.99519e-003 -4.9914 permil - R(13C) CO3-2 1.11344e-002 -4.0929 permil - R(14C) CO3-2 1.54025e-013 13.099 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11725e-002 -0.68629 permil - R(14C) Calcite 1.55080e-013 13.188 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6407e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.502e-005 6.483e-005 - [14C] 8.994e-016 8.968e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.241 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.764e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.441 -124.441 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.926e-040 - H2 2.463e-040 2.467e-040 -39.609 -39.608 0.001 (0) -O(0) 1.368e-013 - O2 6.812e-014 6.823e-014 -13.167 -13.166 0.001 (0) - O[18O] 2.718e-016 2.723e-016 -15.566 -15.565 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.398 -126.397 0.001 (0) -[13C](4) 6.502e-005 - H[13C]O3- 5.245e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.260 -137.259 0.001 (0) -[14C](4) 8.994e-016 - H[14C]O3- 7.265e-016 6.647e-016 -15.139 -15.177 -0.039 (0) - [14C]O2 1.512e-016 1.514e-016 -15.821 -15.820 0.001 (0) - CaH[14C]O3+ 1.534e-017 1.407e-017 -16.814 -16.852 -0.037 (0) - H[14C][18O]O2- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) - H[14C]O[18O]O- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) - H[14C]O2[18O]- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) - Ca[14C]O3 8.411e-019 8.425e-019 -18.075 -18.074 0.001 (0) - [14C]O[18O] 6.287e-019 6.297e-019 -18.202 -18.201 0.001 (0) - [14C]O3-2 4.315e-019 3.023e-019 -18.365 -18.520 -0.155 (0) - CaH[14C]O2[18O]+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) - CaH[14C][18O]O2+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) - CaH[14C]O[18O]O+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) - Ca[14C]O2[18O] 5.034e-021 5.043e-021 -20.298 -20.297 0.001 (0) - H[14C][18O]O[18O]- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) - H[14C]O[18O]2- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) - H[14C][18O]2O- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) - [14C]O2[18O]-2 2.583e-021 1.809e-021 -20.588 -20.743 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.724e-016 - O[18O] 2.718e-016 2.723e-016 -15.566 -15.565 0.001 (0) - [18O]2 2.712e-019 2.716e-019 -18.567 -18.566 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -134.40 -137.26 -2.86 [14C]H4 - [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 - [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] - [18O]2(g) -16.28 -18.57 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.88 -12.73 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.03 -7.33 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.82 -4.63 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.17 -2.89 O2 - O[18O](g) -12.97 -15.87 -2.89 O[18O] - - -Reaction step 47. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 47 2.3500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.11e-002 - Calcite 2.07e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.27e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.62e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.79e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.31e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.42e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.92e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.00e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.15e-015 1.66e-017 1.50e-013 - Ca[14C]O2[18O](s) 1.94e-017 1.02e-019 9.21e-016 - Ca[14C]O[18O]2(s) 3.98e-020 2.09e-022 1.89e-018 - Ca[14C][18O]3(s) 2.72e-023 1.43e-025 1.29e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9897 permil - R(13C) 1.11345e-002 -4.0855 permil - R(14C) 1.51151e-013 12.854 pmc - R(18O) H2O(l) 1.99519e-003 -4.9912 permil - R(18O) OH- 1.92123e-003 -41.879 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9912 permil - R(13C) CO2(aq) 1.10548e-002 -11.213 permil - R(14C) CO2(aq) 1.48993e-013 12.671 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9912 permil - R(13C) HCO3- 1.11510e-002 -2.6105 permil - R(14C) HCO3- 1.51597e-013 12.892 pmc - R(18O) CO3-2 1.99519e-003 -4.9912 permil - R(13C) CO3-2 1.11350e-002 -4.0419 permil - R(14C) CO3-2 1.51162e-013 12.855 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11731e-002 -0.63507 permil - R(14C) Calcite 1.52198e-013 12.943 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2911e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6326e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.827e-016 8.801e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.232 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.767e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.368 -124.367 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.139e-040 - H2 2.569e-040 2.574e-040 -39.590 -39.589 0.001 (0) -O(0) 1.257e-013 - O2 6.258e-014 6.268e-014 -13.204 -13.203 0.001 (0) - O[18O] 2.497e-016 2.501e-016 -15.603 -15.602 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.324 -126.323 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.245e-005 4.798e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.194 -137.194 0.001 (0) -[14C](4) 8.827e-016 - H[14C]O3- 7.130e-016 6.523e-016 -15.147 -15.186 -0.039 (0) - [14C]O2 1.484e-016 1.486e-016 -15.829 -15.828 0.001 (0) - CaH[14C]O3+ 1.506e-017 1.381e-017 -16.822 -16.860 -0.037 (0) - H[14C][18O]O2- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) - H[14C]O[18O]O- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) - H[14C]O2[18O]- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) - Ca[14C]O3 8.254e-019 8.268e-019 -18.083 -18.083 0.001 (0) - [14C]O[18O] 6.170e-019 6.180e-019 -18.210 -18.209 0.001 (0) - [14C]O3-2 4.234e-019 2.966e-019 -18.373 -18.528 -0.155 (0) - CaH[14C]O2[18O]+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) - CaH[14C][18O]O2+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) - CaH[14C]O[18O]O+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) - Ca[14C]O2[18O] 4.941e-021 4.949e-021 -20.306 -20.305 0.001 (0) - H[14C]O[18O]2- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) - H[14C][18O]2O- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) - H[14C][18O]O[18O]- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) - [14C]O2[18O]-2 2.535e-021 1.776e-021 -20.596 -20.751 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.502e-016 - O[18O] 2.497e-016 2.501e-016 -15.603 -15.602 0.001 (0) - [18O]2 2.491e-019 2.495e-019 -18.604 -18.603 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 - [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 - [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.89 -12.73 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.04 -7.33 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.83 -4.63 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.51 -124.37 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.20 -2.89 O2 - O[18O](g) -13.01 -15.90 -2.89 O[18O] - - -Reaction step 48. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 48 2.4000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.16e-002 - Calcite 2.12e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.30e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.68e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.83e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.37e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.46e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 2.99e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.05e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.17e-015 1.60e-017 1.47e-013 - Ca[14C]O2[18O](s) 1.95e-017 9.83e-020 9.04e-016 - Ca[14C]O[18O]2(s) 4.00e-020 2.02e-022 1.86e-018 - Ca[14C][18O]3(s) 2.74e-023 1.38e-025 1.27e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99519e-003 -4.9896 permil - R(13C) 1.11351e-002 -4.0364 permil - R(14C) 1.48393e-013 12.62 pmc - R(18O) H2O(l) 1.99519e-003 -4.9911 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9911 permil - R(13C) CO2(aq) 1.10554e-002 -11.164 permil - R(14C) CO2(aq) 1.46275e-013 12.44 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9911 permil - R(13C) HCO3- 1.11516e-002 -2.5613 permil - R(14C) HCO3- 1.48831e-013 12.657 pmc - R(18O) CO3-2 1.99519e-003 -4.9911 permil - R(13C) CO3-2 1.11356e-002 -3.9927 permil - R(14C) CO3-2 1.48404e-013 12.621 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11737e-002 -0.58571 permil - R(14C) Calcite 1.49421e-013 12.707 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2458e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7222e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.666e-016 8.641e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.225 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.753e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.310 -124.310 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.311e-040 - H2 2.655e-040 2.660e-040 -39.576 -39.575 0.001 (0) -O(0) 1.177e-013 - O2 5.860e-014 5.869e-014 -13.232 -13.231 0.001 (0) - O[18O] 2.338e-016 2.342e-016 -15.631 -15.630 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.267 -126.266 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.145 -137.145 0.001 (0) -[14C](4) 8.666e-016 - H[14C]O3- 7.000e-016 6.404e-016 -15.155 -15.194 -0.039 (0) - [14C]O2 1.457e-016 1.459e-016 -15.837 -15.836 0.001 (0) - CaH[14C]O3+ 1.478e-017 1.356e-017 -16.830 -16.868 -0.037 (0) - H[14C][18O]O2- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) - H[14C]O[18O]O- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) - H[14C]O2[18O]- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) - Ca[14C]O3 8.104e-019 8.117e-019 -18.091 -18.091 0.001 (0) - [14C]O[18O] 6.057e-019 6.067e-019 -18.218 -18.217 0.001 (0) - [14C]O3-2 4.157e-019 2.912e-019 -18.381 -18.536 -0.155 (0) - CaH[14C]O2[18O]+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) - CaH[14C][18O]O2+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) - CaH[14C]O[18O]O+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) - Ca[14C]O2[18O] 4.851e-021 4.859e-021 -20.314 -20.313 0.001 (0) - H[14C][18O]2O- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) - H[14C][18O]O[18O]- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) - H[14C]O[18O]2- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) - [14C]O2[18O]-2 2.488e-021 1.743e-021 -20.604 -20.759 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.343e-016 - O[18O] 2.338e-016 2.342e-016 -15.631 -15.630 0.001 (0) - [18O]2 2.333e-019 2.336e-019 -18.632 -18.631 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.41 -126.27 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 - [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 - [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -16.34 -18.63 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.90 -12.74 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.04 -7.34 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.83 -4.64 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.73 -10.04 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.45 -124.31 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.34 -13.23 -2.89 O2 - O[18O](g) -13.04 -15.93 -2.89 O[18O] - - -Reaction step 49. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 49 2.4500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.21e-002 - Calcite 2.17e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.33e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.74e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.87e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.42e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.49e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.06e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.09e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.18e-015 1.54e-017 1.44e-013 - Ca[14C]O2[18O](s) 1.96e-017 9.48e-020 8.88e-016 - Ca[14C]O[18O]2(s) 4.02e-020 1.95e-022 1.82e-018 - Ca[14C][18O]3(s) 2.75e-023 1.33e-025 1.25e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9894 permil - R(13C) 1.11356e-002 -3.9889 permil - R(14C) 1.45734e-013 12.394 pmc - R(18O) H2O(l) 1.99519e-003 -4.9909 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9909 permil - R(13C) CO2(aq) 1.10559e-002 -11.117 permil - R(14C) CO2(aq) 1.43654e-013 12.217 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9909 permil - R(13C) HCO3- 1.11521e-002 -2.5138 permil - R(14C) HCO3- 1.46164e-013 12.43 pmc - R(18O) CO3-2 1.99519e-003 -4.9909 permil - R(13C) CO3-2 1.11361e-002 -3.9453 permil - R(14C) CO3-2 1.45745e-013 12.394 pmc - R(18O) Calcite 2.05263e-003 23.655 permil - R(13C) Calcite 1.11742e-002 -0.53813 permil - R(14C) Calcite 1.46744e-013 12.479 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7544e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.511e-016 8.486e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.236 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.755e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.402 -124.401 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.038e-040 - H2 2.519e-040 2.523e-040 -39.599 -39.598 0.001 (0) -O(0) 1.307e-013 - O2 6.510e-014 6.521e-014 -13.186 -13.186 0.001 (0) - O[18O] 2.598e-016 2.602e-016 -15.585 -15.585 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.358 -126.358 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.245 -137.244 0.001 (0) -[14C](4) 8.511e-016 - H[14C]O3- 6.875e-016 6.290e-016 -15.163 -15.201 -0.039 (0) - [14C]O2 1.431e-016 1.433e-016 -15.845 -15.844 0.001 (0) - CaH[14C]O3+ 1.452e-017 1.332e-017 -16.838 -16.876 -0.037 (0) - H[14C][18O]O2- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) - H[14C]O[18O]O- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) - H[14C]O2[18O]- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) - Ca[14C]O3 7.959e-019 7.972e-019 -18.099 -18.098 0.001 (0) - [14C]O[18O] 5.949e-019 5.958e-019 -18.226 -18.225 0.001 (0) - [14C]O3-2 4.083e-019 2.860e-019 -18.389 -18.544 -0.155 (0) - CaH[14C]O2[18O]+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) - CaH[14C][18O]O2+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) - CaH[14C]O[18O]O+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) - Ca[14C]O2[18O] 4.764e-021 4.772e-021 -20.322 -20.321 0.001 (0) - H[14C][18O]O[18O]- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) - H[14C]O[18O]2- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) - H[14C][18O]2O- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) - [14C]O2[18O]-2 2.444e-021 1.712e-021 -20.612 -20.767 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.603e-016 - O[18O] 2.598e-016 2.602e-016 -15.585 -15.585 0.001 (0) - [18O]2 2.591e-019 2.596e-019 -18.586 -18.586 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 - [14C]O2(g) -14.38 -15.84 -1.47 [14C]O2 - [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -16.30 -18.59 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.90 -12.75 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.54 -124.40 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.45 -39.60 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.29 -13.19 -2.89 O2 - O[18O](g) -12.99 -15.89 -2.89 O[18O] - - -Reaction step 50. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 50 2.5000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.26e-002 - Calcite 2.22e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.37e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.80e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.92e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.48e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.53e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.13e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.14e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.20e-015 1.48e-017 1.42e-013 - Ca[14C]O2[18O](s) 1.97e-017 9.14e-020 8.73e-016 - Ca[14C]O[18O]2(s) 4.04e-020 1.88e-022 1.79e-018 - Ca[14C][18O]3(s) 2.76e-023 1.28e-025 1.23e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9893 permil - R(13C) 1.11361e-002 -3.9432 permil - R(14C) 1.43168e-013 12.175 pmc - R(18O) H2O(l) 1.99519e-003 -4.9908 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9908 permil - R(13C) CO2(aq) 1.10564e-002 -11.072 permil - R(14C) CO2(aq) 1.41125e-013 12.002 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9908 permil - R(13C) HCO3- 1.11526e-002 -2.468 permil - R(14C) HCO3- 1.43591e-013 12.211 pmc - R(18O) CO3-2 1.99519e-003 -4.9908 permil - R(13C) CO3-2 1.11366e-002 -3.8995 permil - R(14C) CO3-2 1.43179e-013 12.176 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11747e-002 -0.49222 permil - R(14C) Calcite 1.44161e-013 12.26 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7867e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.503e-005 6.484e-005 - [14C] 8.361e-016 8.337e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.244 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.770e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.462 -124.462 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.866e-040 - H2 2.433e-040 2.437e-040 -39.614 -39.613 0.001 (0) -O(0) 1.401e-013 - O2 6.979e-014 6.991e-014 -13.156 -13.155 0.001 (0) - O[18O] 2.785e-016 2.790e-016 -15.555 -15.554 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.419 -126.418 0.001 (0) -[13C](4) 6.503e-005 - H[13C]O3- 5.246e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.185e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.313 -137.312 0.001 (0) -[14C](4) 8.361e-016 - H[14C]O3- 6.754e-016 6.179e-016 -15.170 -15.209 -0.039 (0) - [14C]O2 1.405e-016 1.408e-016 -15.852 -15.852 0.001 (0) - CaH[14C]O3+ 1.426e-017 1.308e-017 -16.846 -16.883 -0.037 (0) - H[14C][18O]O2- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) - H[14C]O[18O]O- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) - H[14C]O2[18O]- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) - Ca[14C]O3 7.818e-019 7.831e-019 -18.107 -18.106 0.001 (0) - [14C]O[18O] 5.844e-019 5.853e-019 -18.233 -18.233 0.001 (0) - [14C]O3-2 4.011e-019 2.810e-019 -18.397 -18.551 -0.155 (0) - CaH[14C]O2[18O]+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) - CaH[14C][18O]O2+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) - CaH[14C]O[18O]O+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) - Ca[14C]O2[18O] 4.680e-021 4.688e-021 -20.330 -20.329 0.001 (0) - H[14C]O[18O]2- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) - H[14C][18O]2O- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) - H[14C][18O]O[18O]- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) - [14C]O2[18O]-2 2.401e-021 1.682e-021 -20.620 -20.774 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.791e-016 - O[18O] 2.785e-016 2.790e-016 -15.555 -15.554 0.001 (0) - [18O]2 2.778e-019 2.783e-019 -18.556 -18.556 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 - [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 - [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.91 -12.76 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.06 -7.36 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.85 -4.66 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.60 -124.46 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.16 -2.89 O2 - O[18O](g) -12.96 -15.86 -2.89 O[18O] - - -Reaction step 51. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 51 2.5500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.31e-002 - Calcite 2.27e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.40e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.86e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 1.96e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.53e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.56e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.20e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.19e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.21e-015 1.43e-017 1.39e-013 - Ca[14C]O2[18O](s) 1.98e-017 8.83e-020 8.57e-016 - Ca[14C]O[18O]2(s) 4.06e-020 1.81e-022 1.76e-018 - Ca[14C][18O]3(s) 2.78e-023 1.24e-025 1.20e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9891 permil - R(13C) 1.11366e-002 -3.899 permil - R(14C) 1.40692e-013 11.965 pmc - R(18O) H2O(l) 1.99519e-003 -4.9907 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9907 permil - R(13C) CO2(aq) 1.10569e-002 -11.028 permil - R(14C) CO2(aq) 1.38684e-013 11.794 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9907 permil - R(13C) HCO3- 1.11531e-002 -2.4237 permil - R(14C) HCO3- 1.41107e-013 12 pmc - R(18O) CO3-2 1.99519e-003 -4.9907 permil - R(13C) CO3-2 1.11371e-002 -3.8554 permil - R(14C) CO3-2 1.40703e-013 11.966 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11752e-002 -0.44789 permil - R(14C) Calcite 1.41667e-013 12.048 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2171e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.746e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.504e-005 6.485e-005 - [14C] 8.216e-016 8.192e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.246 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.777e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.484 -124.483 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.807e-040 - H2 2.403e-040 2.407e-040 -39.619 -39.618 0.001 (0) -O(0) 1.436e-013 - O2 7.152e-014 7.164e-014 -13.146 -13.145 0.001 (0) - O[18O] 2.854e-016 2.859e-016 -15.545 -15.544 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.440 -126.439 0.001 (0) -[13C](4) 6.504e-005 - H[13C]O3- 5.246e-005 4.799e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) -[14C](4) 8.216e-016 - H[14C]O3- 6.637e-016 6.072e-016 -15.178 -15.217 -0.039 (0) - [14C]O2 1.381e-016 1.383e-016 -15.860 -15.859 0.001 (0) - CaH[14C]O3+ 1.402e-017 1.286e-017 -16.853 -16.891 -0.037 (0) - H[14C][18O]O2- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) - H[14C]O[18O]O- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) - H[14C]O2[18O]- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) - Ca[14C]O3 7.683e-019 7.696e-019 -18.114 -18.114 0.001 (0) - [14C]O[18O] 5.743e-019 5.752e-019 -18.241 -18.240 0.001 (0) - [14C]O3-2 3.941e-019 2.761e-019 -18.404 -18.559 -0.155 (0) - CaH[14C]O2[18O]+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) - CaH[14C][18O]O2+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) - CaH[14C]O[18O]O+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) - Ca[14C]O2[18O] 4.599e-021 4.606e-021 -20.337 -20.337 0.001 (0) - H[14C][18O]2O- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) - H[14C][18O]O[18O]- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) - H[14C]O[18O]2- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) - [14C]O2[18O]-2 2.359e-021 1.653e-021 -20.627 -20.782 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.860e-016 - O[18O] 2.854e-016 2.859e-016 -15.545 -15.544 0.001 (0) - [18O]2 2.847e-019 2.852e-019 -18.546 -18.545 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.58 -126.44 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 - [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 - [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] - [18O]2(g) -16.25 -18.54 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.92 -12.76 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.07 -7.36 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.86 -4.66 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.62 -124.48 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.25 -13.14 -2.89 O2 - O[18O](g) -12.95 -15.84 -2.89 O[18O] - - -Reaction step 52. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 52 2.6000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.36e-002 - Calcite 2.32e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.43e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.93e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.00e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.59e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.59e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.27e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.24e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.22e-015 1.38e-017 1.37e-013 - Ca[14C]O2[18O](s) 1.99e-017 8.53e-020 8.43e-016 - Ca[14C]O[18O]2(s) 4.08e-020 1.75e-022 1.73e-018 - Ca[14C][18O]3(s) 2.79e-023 1.20e-025 1.18e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.989 permil - R(13C) 1.11371e-002 -3.8563 permil - R(14C) 1.38299e-013 11.761 pmc - R(18O) H2O(l) 1.99519e-003 -4.9905 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.017 permil - R(18O) O2(aq) 1.99519e-003 -4.9905 permil - R(13C) CO2(aq) 1.10574e-002 -10.985 permil - R(14C) CO2(aq) 1.36326e-013 11.593 pmc - R(18O) CO2(aq) 2.07916e-003 36.883 permil - R(18O) HCO3- 1.99519e-003 -4.9905 permil - R(13C) HCO3- 1.11536e-002 -2.381 permil - R(14C) HCO3- 1.38708e-013 11.796 pmc - R(18O) CO3-2 1.99519e-003 -4.9905 permil - R(13C) CO3-2 1.11376e-002 -3.8127 permil - R(14C) CO3-2 1.38310e-013 11.762 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11757e-002 -0.40507 permil - R(14C) Calcite 1.39258e-013 11.843 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6303e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.504e-005 6.485e-005 - [14C] 8.077e-016 8.053e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.254 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.796e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.543 -124.542 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.645e-040 - H2 2.323e-040 2.326e-040 -39.634 -39.633 0.001 (0) -O(0) 1.538e-013 - O2 7.659e-014 7.672e-014 -13.116 -13.115 0.001 (0) - O[18O] 3.056e-016 3.061e-016 -15.515 -15.514 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.499 -126.499 0.001 (0) -[13C](4) 6.504e-005 - H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.409 -137.408 0.001 (0) -[14C](4) 8.077e-016 - H[14C]O3- 6.524e-016 5.969e-016 -15.185 -15.224 -0.039 (0) - [14C]O2 1.358e-016 1.360e-016 -15.867 -15.867 0.001 (0) - CaH[14C]O3+ 1.378e-017 1.264e-017 -16.861 -16.898 -0.037 (0) - H[14C][18O]O2- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) - H[14C]O[18O]O- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) - H[14C]O2[18O]- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) - Ca[14C]O3 7.553e-019 7.565e-019 -18.122 -18.121 0.001 (0) - [14C]O[18O] 5.645e-019 5.654e-019 -18.248 -18.248 0.001 (0) - [14C]O3-2 3.874e-019 2.714e-019 -18.412 -18.566 -0.155 (0) - CaH[14C]O2[18O]+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) - CaH[14C][18O]O2+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) - CaH[14C]O[18O]O+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) - Ca[14C]O2[18O] 4.521e-021 4.528e-021 -20.345 -20.344 0.001 (0) - H[14C][18O]O[18O]- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) - H[14C]O[18O]2- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) - H[14C][18O]2O- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) - [14C]O2[18O]-2 2.319e-021 1.625e-021 -20.635 -20.789 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.062e-016 - O[18O] 3.056e-016 3.061e-016 -15.515 -15.514 0.001 (0) - [18O]2 3.049e-019 3.054e-019 -18.516 -18.515 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 - [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 - [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -16.22 -18.52 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.93 -12.77 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.07 -7.37 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.86 -4.67 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.76 -10.07 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.68 -124.54 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.48 -39.63 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.22 -13.12 -2.89 O2 - O[18O](g) -12.92 -15.82 -2.89 O[18O] - - -Reaction step 53. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 53 2.6500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.41e-002 - Calcite 2.36e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.46e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 2.99e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.04e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.64e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.63e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.34e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.29e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.24e-015 1.34e-017 1.35e-013 - Ca[14C]O2[18O](s) 1.99e-017 8.24e-020 8.29e-016 - Ca[14C]O[18O]2(s) 4.09e-020 1.69e-022 1.70e-018 - Ca[14C][18O]3(s) 2.80e-023 1.16e-025 1.16e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9889 permil - R(13C) 1.11375e-002 -3.8151 permil - R(14C) 1.35987e-013 11.565 pmc - R(18O) H2O(l) 1.99519e-003 -4.9904 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9904 permil - R(13C) CO2(aq) 1.10578e-002 -10.944 permil - R(14C) CO2(aq) 1.34046e-013 11.4 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9904 permil - R(13C) HCO3- 1.11540e-002 -2.3397 permil - R(14C) HCO3- 1.36389e-013 11.599 pmc - R(18O) CO3-2 1.99519e-003 -4.9904 permil - R(13C) CO3-2 1.11380e-002 -3.7714 permil - R(14C) CO3-2 1.35998e-013 11.566 pmc - R(18O) Calcite 2.05263e-003 23.656 permil - R(13C) Calcite 1.11761e-002 -0.36369 permil - R(14C) Calcite 1.36930e-013 11.645 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2775e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.648e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.504e-005 6.485e-005 - [14C] 7.942e-016 7.918e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.213 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.790e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.213 -124.212 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.617e-040 - H2 2.808e-040 2.813e-040 -39.552 -39.551 0.001 (0) -O(0) 1.052e-013 - O2 5.238e-014 5.247e-014 -13.281 -13.280 0.001 (0) - O[18O] 2.090e-016 2.094e-016 -15.680 -15.679 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.169 -126.169 0.001 (0) -[13C](4) 6.504e-005 - H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.086 -137.085 0.001 (0) -[14C](4) 7.942e-016 - H[14C]O3- 6.415e-016 5.869e-016 -15.193 -15.231 -0.039 (0) - [14C]O2 1.335e-016 1.337e-016 -15.875 -15.874 0.001 (0) - CaH[14C]O3+ 1.355e-017 1.243e-017 -16.868 -16.906 -0.037 (0) - H[14C][18O]O2- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) - H[14C]O[18O]O- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) - H[14C]O2[18O]- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) - Ca[14C]O3 7.426e-019 7.439e-019 -18.129 -18.129 0.001 (0) - [14C]O[18O] 5.551e-019 5.560e-019 -18.256 -18.255 0.001 (0) - [14C]O3-2 3.810e-019 2.669e-019 -18.419 -18.574 -0.155 (0) - CaH[14C]O2[18O]+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) - CaH[14C][18O]O2+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) - CaH[14C]O[18O]O+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) - Ca[14C]O2[18O] 4.445e-021 4.452e-021 -20.352 -20.351 0.001 (0) - H[14C]O[18O]2- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) - H[14C][18O]2O- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) - H[14C][18O]O[18O]- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) - [14C]O2[18O]-2 2.280e-021 1.597e-021 -20.642 -20.797 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.095e-016 - O[18O] 2.090e-016 2.094e-016 -15.680 -15.679 0.001 (0) - [18O]2 2.085e-019 2.089e-019 -18.681 -18.680 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.31 -126.17 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 - [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 - [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -16.39 -18.68 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.93 -12.78 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.08 -7.38 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.87 -4.68 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.77 -10.08 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.35 -124.21 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.39 -13.28 -2.89 O2 - O[18O](g) -13.09 -15.98 -2.89 O[18O] - - -Reaction step 54. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 54 2.7000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.46e-002 - Calcite 2.41e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.49e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.05e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.09e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.70e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.66e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.41e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.33e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.25e-015 1.29e-017 1.32e-013 - Ca[14C]O2[18O](s) 2.00e-017 7.97e-020 8.15e-016 - Ca[14C]O[18O]2(s) 4.11e-020 1.64e-022 1.67e-018 - Ca[14C][18O]3(s) 2.81e-023 1.12e-025 1.14e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9887 permil - R(13C) 1.11380e-002 -3.7752 permil - R(14C) 1.33751e-013 11.374 pmc - R(18O) H2O(l) 1.99519e-003 -4.9903 permil - R(18O) OH- 1.92123e-003 -41.878 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9903 permil - R(13C) CO2(aq) 1.10583e-002 -10.905 permil - R(14C) CO2(aq) 1.31842e-013 11.212 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9903 permil - R(13C) HCO3- 1.11545e-002 -2.2998 permil - R(14C) HCO3- 1.34146e-013 11.408 pmc - R(18O) CO3-2 1.99519e-003 -4.9903 permil - R(13C) CO3-2 1.11385e-002 -3.7315 permil - R(14C) CO3-2 1.33761e-013 11.375 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.11766e-002 -0.32366 permil - R(14C) Calcite 1.34678e-013 11.453 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6832e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.811e-016 7.788e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.244 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.795e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.462 -124.461 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 4.868e-040 - H2 2.434e-040 2.438e-040 -39.614 -39.613 0.001 (0) -O(0) 1.400e-013 - O2 6.974e-014 6.986e-014 -13.157 -13.156 0.001 (0) - O[18O] 2.783e-016 2.788e-016 -15.555 -15.555 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.418 -126.417 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.339 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) -[14C](4) 7.811e-016 - H[14C]O3- 6.310e-016 5.772e-016 -15.200 -15.239 -0.039 (0) - [14C]O2 1.313e-016 1.315e-016 -15.882 -15.881 0.001 (0) - CaH[14C]O3+ 1.332e-017 1.222e-017 -16.875 -16.913 -0.037 (0) - H[14C][18O]O2- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) - H[14C]O[18O]O- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) - H[14C]O2[18O]- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) - Ca[14C]O3 7.304e-019 7.316e-019 -18.136 -18.136 0.001 (0) - [14C]O[18O] 5.459e-019 5.468e-019 -18.263 -18.262 0.001 (0) - [14C]O3-2 3.747e-019 2.625e-019 -18.426 -18.581 -0.155 (0) - CaH[14C]O2[18O]+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) - CaH[14C][18O]O2+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) - CaH[14C]O[18O]O+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) - Ca[14C]O2[18O] 4.372e-021 4.379e-021 -20.359 -20.359 0.001 (0) - H[14C][18O]2O- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) - H[14C][18O]O[18O]- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) - H[14C]O[18O]2- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) - [14C]O2[18O]-2 2.243e-021 1.571e-021 -20.649 -20.804 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.789e-016 - O[18O] 2.783e-016 2.788e-016 -15.555 -15.555 0.001 (0) - [18O]2 2.776e-019 2.781e-019 -18.557 -18.556 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 - [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 - [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.60 -124.46 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.16 -2.89 O2 - O[18O](g) -12.96 -15.86 -2.89 O[18O] - - -Reaction step 55. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 55 2.7500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.51e-002 - Calcite 2.46e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.52e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.11e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.13e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.75e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.70e-006 3.39e-008 6.76e-005 - Ca[13C]O[18O]2(s) 3.48e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.38e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.26e-015 1.25e-017 1.30e-013 - Ca[14C]O2[18O](s) 2.01e-017 7.71e-020 8.02e-016 - Ca[14C]O[18O]2(s) 4.12e-020 1.58e-022 1.65e-018 - Ca[14C][18O]3(s) 2.82e-023 1.08e-025 1.13e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9886 permil - R(13C) 1.11384e-002 -3.7366 permil - R(14C) 1.31587e-013 11.19 pmc - R(18O) H2O(l) 1.99519e-003 -4.9901 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9901 permil - R(13C) CO2(aq) 1.10587e-002 -10.866 permil - R(14C) CO2(aq) 1.29709e-013 11.031 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9901 permil - R(13C) HCO3- 1.11549e-002 -2.2611 permil - R(14C) HCO3- 1.31975e-013 11.223 pmc - R(18O) CO3-2 1.99519e-003 -4.9901 permil - R(13C) CO3-2 1.11389e-002 -3.6929 permil - R(14C) CO3-2 1.31597e-013 11.191 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.11770e-002 -0.28493 permil - R(14C) Calcite 1.32499e-013 11.268 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6489e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.685e-016 7.662e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.214 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.797e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.225 -124.224 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.580e-040 - H2 2.790e-040 2.794e-040 -39.554 -39.554 0.001 (0) -O(0) 1.066e-013 - O2 5.308e-014 5.317e-014 -13.275 -13.274 0.001 (0) - O[18O] 2.118e-016 2.122e-016 -15.674 -15.673 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.181 -126.180 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.112 -137.111 0.001 (0) -[14C](4) 7.685e-016 - H[14C]O3- 6.208e-016 5.679e-016 -15.207 -15.246 -0.039 (0) - [14C]O2 1.292e-016 1.294e-016 -15.889 -15.888 0.001 (0) - CaH[14C]O3+ 1.311e-017 1.202e-017 -16.882 -16.920 -0.037 (0) - H[14C][18O]O2- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) - H[14C]O[18O]O- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) - H[14C]O2[18O]- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) - Ca[14C]O3 7.186e-019 7.198e-019 -18.144 -18.143 0.001 (0) - [14C]O[18O] 5.371e-019 5.380e-019 -18.270 -18.269 0.001 (0) - [14C]O3-2 3.686e-019 2.582e-019 -18.433 -18.588 -0.155 (0) - CaH[14C]O2[18O]+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) - CaH[14C][18O]O2+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) - CaH[14C]O[18O]O+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) - Ca[14C]O2[18O] 4.301e-021 4.308e-021 -20.366 -20.366 0.001 (0) - H[14C][18O]O[18O]- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) - H[14C]O[18O]2- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) - H[14C][18O]2O- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) - [14C]O2[18O]-2 2.206e-021 1.546e-021 -20.656 -20.811 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.122e-016 - O[18O] 2.118e-016 2.122e-016 -15.674 -15.673 0.001 (0) - [18O]2 2.113e-019 2.117e-019 -18.675 -18.674 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 - [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 - [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -16.38 -18.67 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.95 -12.79 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.10 -7.39 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.89 -4.69 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.36 -124.22 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.38 -13.27 -2.89 O2 - O[18O](g) -13.08 -15.97 -2.89 O[18O] - - -Reaction step 56. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 56 2.8000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.56e-002 - Calcite 2.51e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.55e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.17e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.17e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.81e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.73e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.55e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.43e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.28e-015 1.21e-017 1.28e-013 - Ca[14C]O2[18O](s) 2.02e-017 7.47e-020 7.89e-016 - Ca[14C]O[18O]2(s) 4.14e-020 1.53e-022 1.62e-018 - Ca[14C][18O]3(s) 2.83e-023 1.05e-025 1.11e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9885 permil - R(13C) 1.11388e-002 -3.6992 permil - R(14C) 1.29492e-013 11.012 pmc - R(18O) H2O(l) 1.99519e-003 -4.99 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.99 permil - R(13C) CO2(aq) 1.10591e-002 -10.829 permil - R(14C) CO2(aq) 1.27644e-013 10.855 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.99 permil - R(13C) HCO3- 1.11553e-002 -2.2237 permil - R(14C) HCO3- 1.29874e-013 11.045 pmc - R(18O) CO3-2 1.99519e-003 -4.99 permil - R(13C) CO3-2 1.11393e-002 -3.6556 permil - R(14C) CO3-2 1.29502e-013 11.013 pmc - R(18O) Calcite 2.05264e-003 23.656 permil - R(13C) Calcite 1.11774e-002 -0.24743 permil - R(14C) Calcite 1.30389e-013 11.089 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7242e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.562e-016 7.540e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.204 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.810e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.142 -124.142 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.851e-040 - H2 2.925e-040 2.930e-040 -39.534 -39.533 0.001 (0) -O(0) 9.694e-014 - O2 4.828e-014 4.836e-014 -13.316 -13.316 0.001 (0) - O[18O] 1.926e-016 1.930e-016 -15.715 -15.715 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.099 -126.098 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -137.036 -137.036 0.001 (0) -[14C](4) 7.562e-016 - H[14C]O3- 6.109e-016 5.589e-016 -15.214 -15.253 -0.039 (0) - [14C]O2 1.271e-016 1.273e-016 -15.896 -15.895 0.001 (0) - CaH[14C]O3+ 1.290e-017 1.183e-017 -16.889 -16.927 -0.037 (0) - H[14C][18O]O2- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) - H[14C]O[18O]O- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) - H[14C]O2[18O]- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) - Ca[14C]O3 7.072e-019 7.083e-019 -18.150 -18.150 0.001 (0) - [14C]O[18O] 5.286e-019 5.294e-019 -18.277 -18.276 0.001 (0) - [14C]O3-2 3.628e-019 2.541e-019 -18.440 -18.595 -0.155 (0) - CaH[14C]O2[18O]+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) - CaH[14C][18O]O2+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) - CaH[14C]O[18O]O+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) - Ca[14C]O2[18O] 4.233e-021 4.240e-021 -20.373 -20.373 0.001 (0) - H[14C]O[18O]2- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) - H[14C][18O]2O- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) - H[14C][18O]O[18O]- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) - [14C]O2[18O]-2 2.171e-021 1.521e-021 -20.663 -20.818 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.930e-016 - O[18O] 1.926e-016 1.930e-016 -15.715 -15.715 0.001 (0) - [18O]2 1.922e-019 1.925e-019 -18.716 -18.716 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.18 -137.04 -2.86 [14C]H4 - [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 - [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -16.43 -18.72 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.96 -12.80 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.10 -7.40 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.89 -4.70 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.79 -10.10 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.28 -124.14 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.32 -2.89 O2 - O[18O](g) -13.12 -16.02 -2.89 O[18O] - - -Reaction step 57. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 57 2.8500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.61e-002 - Calcite 2.56e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.58e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.24e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.21e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.86e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.76e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.62e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.48e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.29e-015 1.17e-017 1.26e-013 - Ca[14C]O2[18O](s) 2.02e-017 7.23e-020 7.77e-016 - Ca[14C]O[18O]2(s) 4.15e-020 1.48e-022 1.59e-018 - Ca[14C][18O]3(s) 2.84e-023 1.02e-025 1.09e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9883 permil - R(13C) 1.11392e-002 -3.663 permil - R(14C) 1.27462e-013 10.84 pmc - R(18O) H2O(l) 1.99519e-003 -4.9898 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9898 permil - R(13C) CO2(aq) 1.10595e-002 -10.793 permil - R(14C) CO2(aq) 1.25643e-013 10.685 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9898 permil - R(13C) HCO3- 1.11557e-002 -2.1874 permil - R(14C) HCO3- 1.27839e-013 10.872 pmc - R(18O) CO3-2 1.99519e-003 -4.9898 permil - R(13C) CO3-2 1.11397e-002 -3.6194 permil - R(14C) CO3-2 1.27472e-013 10.841 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11778e-002 -0.2111 permil - R(14C) Calcite 1.28346e-013 10.915 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.258e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7939e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.444e-016 7.422e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.197 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.793e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -124.087 -124.086 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.039e-040 - H2 3.019e-040 3.024e-040 -39.520 -39.519 0.001 (0) -O(0) 9.099e-014 - O2 4.531e-014 4.539e-014 -13.344 -13.343 0.001 (0) - O[18O] 1.808e-016 1.811e-016 -15.743 -15.742 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -126.043 -126.043 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.988 -136.987 0.001 (0) -[14C](4) 7.444e-016 - H[14C]O3- 6.013e-016 5.501e-016 -15.221 -15.260 -0.039 (0) - [14C]O2 1.251e-016 1.253e-016 -15.903 -15.902 0.001 (0) - CaH[14C]O3+ 1.270e-017 1.165e-017 -16.896 -16.934 -0.037 (0) - H[14C][18O]O2- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) - H[14C]O[18O]O- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) - H[14C]O2[18O]- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) - Ca[14C]O3 6.961e-019 6.972e-019 -18.157 -18.157 0.001 (0) - [14C]O[18O] 5.203e-019 5.211e-019 -18.284 -18.283 0.001 (0) - [14C]O3-2 3.571e-019 2.501e-019 -18.447 -18.602 -0.155 (0) - CaH[14C]O2[18O]+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) - CaH[14C][18O]O2+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) - CaH[14C]O[18O]O+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) - Ca[14C]O2[18O] 4.166e-021 4.173e-021 -20.380 -20.380 0.001 (0) - H[14C][18O]2O- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) - H[14C][18O]O[18O]- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) - H[14C]O[18O]2- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) - [14C]O2[18O]-2 2.137e-021 1.497e-021 -20.670 -20.825 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.812e-016 - O[18O] 1.808e-016 1.811e-016 -15.743 -15.742 0.001 (0) - [18O]2 1.804e-019 1.807e-019 -18.744 -18.743 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 - [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 - [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -16.45 -18.74 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.96 -12.81 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.11 -7.41 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.90 -4.71 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.23 -124.09 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.45 -13.34 -2.89 O2 - O[18O](g) -13.15 -16.04 -2.89 O[18O] - - -Reaction step 58. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 58 2.9000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.66e-002 - Calcite 2.61e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.61e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.30e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.26e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.92e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.80e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.69e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.52e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.30e-015 1.14e-017 1.24e-013 - Ca[14C]O2[18O](s) 2.03e-017 7.01e-020 7.65e-016 - Ca[14C]O[18O]2(s) 4.17e-020 1.44e-022 1.57e-018 - Ca[14C][18O]3(s) 2.85e-023 9.84e-026 1.07e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9882 permil - R(13C) 1.11396e-002 -3.628 permil - R(14C) 1.25496e-013 10.672 pmc - R(18O) H2O(l) 1.99519e-003 -4.9897 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9897 permil - R(13C) CO2(aq) 1.10599e-002 -10.759 permil - R(14C) CO2(aq) 1.23704e-013 10.52 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9897 permil - R(13C) HCO3- 1.11561e-002 -2.1523 permil - R(14C) HCO3- 1.25866e-013 10.704 pmc - R(18O) CO3-2 1.99519e-003 -4.9897 permil - R(13C) CO3-2 1.11401e-002 -3.5843 permil - R(14C) CO3-2 1.25505e-013 10.673 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11782e-002 -0.1759 permil - R(14C) Calcite 1.26365e-013 10.746 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.231e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7163e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.505e-005 6.486e-005 - [14C] 7.329e-016 7.307e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.143 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.773e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.654 -123.653 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.751e-040 - H2 3.875e-040 3.882e-040 -39.412 -39.411 0.001 (0) -O(0) 5.524e-014 - O2 2.751e-014 2.755e-014 -13.561 -13.560 0.001 (0) - O[18O] 1.098e-016 1.100e-016 -15.959 -15.959 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.610 -125.609 0.001 (0) -[13C](4) 6.505e-005 - H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.561 -136.561 0.001 (0) -[14C](4) 7.329e-016 - H[14C]O3- 5.920e-016 5.416e-016 -15.228 -15.266 -0.039 (0) - [14C]O2 1.232e-016 1.234e-016 -15.909 -15.909 0.001 (0) - CaH[14C]O3+ 1.250e-017 1.147e-017 -16.903 -16.941 -0.037 (0) - H[14C][18O]O2- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) - H[14C]O[18O]O- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) - H[14C]O2[18O]- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) - Ca[14C]O3 6.853e-019 6.865e-019 -18.164 -18.163 0.001 (0) - [14C]O[18O] 5.122e-019 5.131e-019 -18.291 -18.290 0.001 (0) - [14C]O3-2 3.516e-019 2.463e-019 -18.454 -18.609 -0.155 (0) - CaH[14C]O2[18O]+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) - CaH[14C][18O]O2+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) - CaH[14C]O[18O]O+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) - Ca[14C]O2[18O] 4.102e-021 4.109e-021 -20.387 -20.386 0.001 (0) - H[14C][18O]O[18O]- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) - H[14C]O[18O]2- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) - H[14C][18O]2O- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) - [14C]O2[18O]-2 2.104e-021 1.474e-021 -20.677 -20.831 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.100e-016 - O[18O] 1.098e-016 1.100e-016 -15.959 -15.959 0.001 (0) - [18O]2 1.095e-019 1.097e-019 -18.961 -18.960 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.75 -125.61 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -133.70 -136.56 -2.86 [14C]H4 - [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 - [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.96 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.97 -12.81 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.12 -7.41 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.91 -4.71 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.79 -123.65 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.26 -39.41 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.67 -13.56 -2.89 O2 - O[18O](g) -13.37 -16.26 -2.89 O[18O] - - -Reaction step 59. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 59 2.9500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.71e-002 - Calcite 2.66e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.64e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.36e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.30e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 2.97e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.83e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.76e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.57e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.31e-015 1.10e-017 1.22e-013 - Ca[14C]O2[18O](s) 2.04e-017 6.80e-020 7.53e-016 - Ca[14C]O[18O]2(s) 4.18e-020 1.40e-022 1.55e-018 - Ca[14C][18O]3(s) 2.86e-023 9.55e-026 1.06e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.988 permil - R(13C) 1.11400e-002 -3.5939 permil - R(14C) 1.23589e-013 10.51 pmc - R(18O) H2O(l) 1.99519e-003 -4.9896 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99519e-003 -4.9896 permil - R(13C) CO2(aq) 1.10603e-002 -10.725 permil - R(14C) CO2(aq) 1.21825e-013 10.36 pmc - R(18O) CO2(aq) 2.07916e-003 36.884 permil - R(18O) HCO3- 1.99519e-003 -4.9896 permil - R(13C) HCO3- 1.11565e-002 -2.1182 permil - R(14C) HCO3- 1.23954e-013 10.541 pmc - R(18O) CO3-2 1.99519e-003 -4.9896 permil - R(13C) CO3-2 1.11405e-002 -3.5503 permil - R(14C) CO3-2 1.23598e-013 10.511 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11786e-002 -0.14176 permil - R(14C) Calcite 1.24445e-013 10.583 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2862e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.677e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 7.217e-016 7.196e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.107 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.767e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.365 -123.364 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.154e-040 - H2 4.577e-040 4.584e-040 -39.339 -39.339 0.001 (0) -O(0) 3.960e-014 - O2 1.972e-014 1.975e-014 -13.705 -13.704 0.001 (0) - O[18O] 7.870e-017 7.883e-017 -16.104 -16.103 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.321 -125.320 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.279 -136.278 0.001 (0) -[14C](4) 7.217e-016 - H[14C]O3- 5.830e-016 5.334e-016 -15.234 -15.273 -0.039 (0) - [14C]O2 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) - CaH[14C]O3+ 1.231e-017 1.129e-017 -16.910 -16.947 -0.037 (0) - H[14C][18O]O2- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) - H[14C]O[18O]O- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) - H[14C]O2[18O]- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) - Ca[14C]O3 6.749e-019 6.760e-019 -18.171 -18.170 0.001 (0) - [14C]O[18O] 5.045e-019 5.053e-019 -18.297 -18.296 0.001 (0) - [14C]O3-2 3.462e-019 2.425e-019 -18.461 -18.615 -0.155 (0) - CaH[14C]O2[18O]+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) - CaH[14C][18O]O2+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) - CaH[14C]O[18O]O+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) - Ca[14C]O2[18O] 4.040e-021 4.046e-021 -20.394 -20.393 0.001 (0) - H[14C]O[18O]2- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) - H[14C][18O]2O- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) - H[14C][18O]O[18O]- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) - [14C]O2[18O]-2 2.072e-021 1.452e-021 -20.684 -20.838 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 7.885e-017 - O[18O] 7.870e-017 7.883e-017 -16.104 -16.103 0.001 (0) - [18O]2 7.851e-020 7.864e-020 -19.105 -19.104 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.46 -125.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 - [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 - [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -16.81 -19.10 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.12 -7.42 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.50 -123.36 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.81 -13.70 -2.89 O2 - O[18O](g) -13.51 -16.40 -2.89 O[18O] - - -Reaction step 60. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 60 3.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.76e-002 - Calcite 2.71e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.67e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.42e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.34e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.03e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.86e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.83e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.62e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.32e-015 1.07e-017 1.20e-013 - Ca[14C]O2[18O](s) 2.04e-017 6.59e-020 7.42e-016 - Ca[14C]O[18O]2(s) 4.20e-020 1.35e-022 1.52e-018 - Ca[14C][18O]3(s) 2.87e-023 9.26e-026 1.04e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9879 permil - R(13C) 1.11404e-002 -3.5609 permil - R(14C) 1.21739e-013 10.353 pmc - R(18O) H2O(l) 1.99520e-003 -4.9894 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.018 permil - R(18O) O2(aq) 1.99520e-003 -4.9894 permil - R(13C) CO2(aq) 1.10607e-002 -10.692 permil - R(14C) CO2(aq) 1.20001e-013 10.205 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9894 permil - R(13C) HCO3- 1.11569e-002 -2.0852 permil - R(14C) HCO3- 1.22098e-013 10.383 pmc - R(18O) CO3-2 1.99520e-003 -4.9894 permil - R(13C) CO3-2 1.11409e-002 -3.5173 permil - R(14C) CO3-2 1.21748e-013 10.354 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11790e-002 -0.10865 permil - R(14C) Calcite 1.22582e-013 10.425 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.263e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5642e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 7.109e-016 7.089e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.060 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.775e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.995 -122.995 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.132e-039 - H2 5.661e-040 5.670e-040 -39.247 -39.246 0.001 (0) -O(0) 2.589e-014 - O2 1.289e-014 1.291e-014 -13.890 -13.889 0.001 (0) - O[18O] 5.145e-017 5.153e-017 -16.289 -16.288 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.952 -124.951 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.916 -135.916 0.001 (0) -[14C](4) 7.109e-016 - H[14C]O3- 5.743e-016 5.254e-016 -15.241 -15.280 -0.039 (0) - [14C]O2 1.195e-016 1.197e-016 -15.923 -15.922 0.001 (0) - CaH[14C]O3+ 1.213e-017 1.112e-017 -16.916 -16.954 -0.037 (0) - H[14C][18O]O2- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) - H[14C]O[18O]O- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) - H[14C]O2[18O]- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) - Ca[14C]O3 6.648e-019 6.659e-019 -18.177 -18.177 0.001 (0) - [14C]O[18O] 4.969e-019 4.977e-019 -18.304 -18.303 0.001 (0) - [14C]O3-2 3.410e-019 2.389e-019 -18.467 -18.622 -0.155 (0) - CaH[14C]O2[18O]+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) - CaH[14C][18O]O2+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) - CaH[14C]O[18O]O+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) - Ca[14C]O2[18O] 3.979e-021 3.986e-021 -20.400 -20.399 0.001 (0) - H[14C][18O]2O- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) - H[14C][18O]O[18O]- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) - H[14C]O[18O]2- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) - [14C]O2[18O]-2 2.041e-021 1.430e-021 -20.690 -20.845 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 5.155e-017 - O[18O] 5.145e-017 5.153e-017 -16.289 -16.288 0.001 (0) - [18O]2 5.133e-020 5.141e-020 -19.290 -19.289 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.09 -124.95 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 - [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 - [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -17.00 -19.29 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.98 -12.83 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.13 -7.43 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.92 -4.73 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.13 -122.99 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.10 -39.25 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.00 -13.89 -2.89 O2 - O[18O](g) -13.70 -16.59 -2.89 O[18O] - - -Reaction step 61. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 61 3.0500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.81e-002 - Calcite 2.76e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.70e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.49e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.38e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.08e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.90e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.90e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.67e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.33e-015 1.04e-017 1.19e-013 - Ca[14C]O2[18O](s) 2.05e-017 6.40e-020 7.31e-016 - Ca[14C]O[18O]2(s) 4.21e-020 1.31e-022 1.50e-018 - Ca[14C][18O]3(s) 2.88e-023 8.99e-026 1.03e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9878 permil - R(13C) 1.11407e-002 -3.5289 permil - R(14C) 1.19943e-013 10.2 pmc - R(18O) H2O(l) 1.99520e-003 -4.9893 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.9893 permil - R(13C) CO2(aq) 1.10610e-002 -10.66 permil - R(14C) CO2(aq) 1.18231e-013 10.055 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9893 permil - R(13C) HCO3- 1.11572e-002 -2.0531 permil - R(14C) HCO3- 1.20298e-013 10.23 pmc - R(18O) CO3-2 1.99520e-003 -4.9893 permil - R(13C) CO3-2 1.11412e-002 -3.4852 permil - R(14C) CO3-2 1.19953e-013 10.201 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11793e-002 -0.07651 permil - R(14C) Calcite 1.20775e-013 10.271 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2591e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6069e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 7.005e-016 6.984e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.086 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.756e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.198 -123.198 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.007e-039 - H2 5.037e-040 5.045e-040 -39.298 -39.297 0.001 (0) -O(0) 3.270e-014 - O2 1.628e-014 1.631e-014 -13.788 -13.788 0.001 (0) - O[18O] 6.498e-017 6.509e-017 -16.187 -16.186 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.154 -125.154 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.126 -136.125 0.001 (0) -[14C](4) 7.005e-016 - H[14C]O3- 5.658e-016 5.177e-016 -15.247 -15.286 -0.039 (0) - [14C]O2 1.177e-016 1.179e-016 -15.929 -15.928 0.001 (0) - CaH[14C]O3+ 1.195e-017 1.096e-017 -16.923 -16.960 -0.037 (0) - H[14C][18O]O2- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) - H[14C]O[18O]O- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) - H[14C]O2[18O]- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) - Ca[14C]O3 6.550e-019 6.561e-019 -18.184 -18.183 0.001 (0) - [14C]O[18O] 4.896e-019 4.904e-019 -18.310 -18.309 0.001 (0) - [14C]O3-2 3.360e-019 2.354e-019 -18.474 -18.628 -0.155 (0) - CaH[14C]O2[18O]+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) - CaH[14C][18O]O2+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) - CaH[14C]O[18O]O+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) - Ca[14C]O2[18O] 3.921e-021 3.927e-021 -20.407 -20.406 0.001 (0) - H[14C][18O]O[18O]- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) - H[14C]O[18O]2- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) - H[14C][18O]2O- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) - [14C]O2[18O]-2 2.011e-021 1.409e-021 -20.697 -20.851 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.511e-017 - O[18O] 6.498e-017 6.509e-017 -16.187 -16.186 0.001 (0) - [18O]2 6.483e-020 6.493e-020 -19.188 -19.188 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.29 -125.15 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -133.26 -136.12 -2.86 [14C]H4 - [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 - [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -16.90 -19.19 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.99 -12.83 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.14 -7.43 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.93 -4.73 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.34 -123.20 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.15 -39.30 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.79 -2.89 O2 - O[18O](g) -13.60 -16.49 -2.89 O[18O] - - -Reaction step 62. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 62 3.1000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.86e-002 - Calcite 2.81e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.73e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.55e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.43e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.14e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.93e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 3.97e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.71e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.34e-015 1.01e-017 1.17e-013 - Ca[14C]O2[18O](s) 2.06e-017 6.21e-020 7.20e-016 - Ca[14C]O[18O]2(s) 4.22e-020 1.28e-022 1.48e-018 - Ca[14C][18O]3(s) 2.89e-023 8.73e-026 1.01e-021 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9876 permil - R(13C) 1.11411e-002 -3.4978 permil - R(14C) 1.18200e-013 10.052 pmc - R(18O) H2O(l) 1.99520e-003 -4.9891 permil - R(18O) OH- 1.92123e-003 -41.877 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.9891 permil - R(13C) CO2(aq) 1.10614e-002 -10.629 permil - R(14C) CO2(aq) 1.16513e-013 9.9085 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9891 permil - R(13C) HCO3- 1.11576e-002 -2.022 permil - R(14C) HCO3- 1.18549e-013 10.082 pmc - R(18O) CO3-2 1.99520e-003 -4.9891 permil - R(13C) CO3-2 1.11416e-002 -3.4541 permil - R(14C) CO3-2 1.18209e-013 10.053 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11797e-002 -0.045306 permil - R(14C) Calcite 1.19019e-013 10.122 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2747e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6361e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.487e-005 - [14C] 6.903e-016 6.883e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.980 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.760e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.355 -122.354 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.637e-039 - H2 8.186e-040 8.199e-040 -39.087 -39.086 0.001 (0) -O(0) 1.238e-014 - O2 6.166e-015 6.176e-015 -14.210 -14.209 0.001 (0) - O[18O] 2.460e-017 2.465e-017 -16.609 -16.608 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.311 -124.310 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.288 -135.288 0.001 (0) -[14C](4) 6.903e-016 - H[14C]O3- 5.576e-016 5.101e-016 -15.254 -15.292 -0.039 (0) - [14C]O2 1.160e-016 1.162e-016 -15.935 -15.935 0.001 (0) - CaH[14C]O3+ 1.177e-017 1.080e-017 -16.929 -16.967 -0.037 (0) - H[14C][18O]O2- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) - H[14C]O[18O]O- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) - H[14C]O2[18O]- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) - Ca[14C]O3 6.455e-019 6.466e-019 -18.190 -18.189 0.001 (0) - [14C]O[18O] 4.825e-019 4.833e-019 -18.317 -18.316 0.001 (0) - [14C]O3-2 3.311e-019 2.320e-019 -18.480 -18.635 -0.155 (0) - CaH[14C]O2[18O]+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) - CaH[14C][18O]O2+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) - CaH[14C]O[18O]O+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) - Ca[14C]O2[18O] 3.864e-021 3.870e-021 -20.413 -20.412 0.001 (0) - H[14C]O[18O]2- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) - H[14C][18O]2O- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) - H[14C][18O]O[18O]- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) - [14C]O2[18O]-2 1.982e-021 1.388e-021 -20.703 -20.857 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.465e-017 - O[18O] 2.460e-017 2.465e-017 -16.609 -16.608 0.001 (0) - [18O]2 2.455e-020 2.459e-020 -19.610 -19.609 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.45 -124.31 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -132.43 -135.29 -2.86 [14C]H4 - [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 - [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -17.32 -19.61 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -20.99 -12.84 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.14 -7.44 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.93 -4.74 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.83 -10.14 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.49 -122.35 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.94 -39.09 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.32 -14.21 -2.89 O2 - O[18O](g) -14.02 -16.91 -2.89 O[18O] - - -Reaction step 63. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 63 3.1500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.91e-002 - Calcite 2.86e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.76e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.61e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.47e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.19e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 1.97e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.04e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.76e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.35e-015 9.80e-018 1.15e-013 - Ca[14C]O2[18O](s) 2.06e-017 6.03e-020 7.10e-016 - Ca[14C]O[18O]2(s) 4.23e-020 1.24e-022 1.46e-018 - Ca[14C][18O]3(s) 2.90e-023 8.48e-026 9.97e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9875 permil - R(13C) 1.11414e-002 -3.4676 permil - R(14C) 1.16507e-013 9.908 pmc - R(18O) H2O(l) 1.99520e-003 -4.989 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.989 permil - R(13C) CO2(aq) 1.10617e-002 -10.599 permil - R(14C) CO2(aq) 1.14844e-013 9.7666 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.989 permil - R(13C) HCO3- 1.11579e-002 -1.9917 permil - R(14C) HCO3- 1.16851e-013 9.9373 pmc - R(18O) CO3-2 1.99520e-003 -4.989 permil - R(13C) CO3-2 1.11419e-002 -3.4239 permil - R(14C) CO3-2 1.16516e-013 9.9088 pmc - R(18O) Calcite 2.05264e-003 23.657 permil - R(13C) Calcite 1.11800e-002 -0.014995 permil - R(14C) Calcite 1.17314e-013 9.9767 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6157e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.506e-005 6.488e-005 - [14C] 6.804e-016 6.784e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.852 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.767e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.327 -121.326 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.958e-039 - H2 1.479e-039 1.481e-039 -38.830 -38.829 0.001 (0) -O(0) 3.793e-015 - O2 1.889e-015 1.892e-015 -14.724 -14.723 0.001 (0) - O[18O] 7.538e-018 7.550e-018 -17.123 -17.122 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -123.283 -123.283 0.001 (0) -[13C](4) 6.506e-005 - H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.267 -134.266 0.001 (0) -[14C](4) 6.804e-016 - H[14C]O3- 5.496e-016 5.028e-016 -15.260 -15.299 -0.039 (0) - [14C]O2 1.144e-016 1.146e-016 -15.942 -15.941 0.001 (0) - CaH[14C]O3+ 1.161e-017 1.065e-017 -16.935 -16.973 -0.037 (0) - H[14C][18O]O2- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) - H[14C]O[18O]O- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) - H[14C]O2[18O]- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) - Ca[14C]O3 6.362e-019 6.373e-019 -18.196 -18.196 0.001 (0) - [14C]O[18O] 4.756e-019 4.763e-019 -18.323 -18.322 0.001 (0) - [14C]O3-2 3.264e-019 2.286e-019 -18.486 -18.641 -0.155 (0) - CaH[14C]O2[18O]+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) - CaH[14C][18O]O2+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) - CaH[14C]O[18O]O+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) - Ca[14C]O2[18O] 3.808e-021 3.815e-021 -20.419 -20.419 0.001 (0) - H[14C][18O]2O- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) - H[14C][18O]O[18O]- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) - H[14C]O[18O]2- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) - [14C]O2[18O]-2 1.954e-021 1.369e-021 -20.709 -20.864 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 7.553e-018 - O[18O] 7.538e-018 7.550e-018 -17.123 -17.122 0.001 (0) - [18O]2 7.519e-021 7.532e-021 -20.124 -20.123 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.42 -123.28 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -131.41 -134.27 -2.86 [14C]H4 - [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 - [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] - [18O]2(g) -17.83 -20.12 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.00 -12.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.47 -121.33 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.68 -38.83 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.83 -14.72 -2.89 O2 - O[18O](g) -14.53 -17.42 -2.89 O[18O] - - -Reaction step 64. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 64 3.2000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 2.96e-002 - Calcite 2.91e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.79e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.67e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.51e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.25e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.00e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.11e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.81e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.36e-015 9.52e-018 1.14e-013 - Ca[14C]O2[18O](s) 2.07e-017 5.86e-020 7.00e-016 - Ca[14C]O[18O]2(s) 4.25e-020 1.20e-022 1.44e-018 - Ca[14C][18O]3(s) 2.91e-023 8.24e-026 9.83e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9873 permil - R(13C) 1.11418e-002 -3.4383 permil - R(14C) 1.14862e-013 9.7681 pmc - R(18O) H2O(l) 1.99520e-003 -4.9889 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.9889 permil - R(13C) CO2(aq) 1.10620e-002 -10.57 permil - R(14C) CO2(aq) 1.13222e-013 9.6287 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9889 permil - R(13C) HCO3- 1.11583e-002 -1.9623 permil - R(14C) HCO3- 1.15201e-013 9.7969 pmc - R(18O) CO3-2 1.99520e-003 -4.9889 permil - R(13C) CO3-2 1.11422e-002 -3.3946 permil - R(14C) CO3-2 1.14870e-013 9.7688 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11804e-002 0.014461 permil - R(14C) Calcite 1.15658e-013 9.8358 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6519e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.708e-016 6.688e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.955 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.779e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.149 -122.148 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.843e-039 - H2 9.214e-040 9.229e-040 -39.036 -39.035 0.001 (0) -O(0) 9.772e-015 - O2 4.867e-015 4.875e-015 -14.313 -14.312 0.001 (0) - O[18O] 1.942e-017 1.945e-017 -16.712 -16.711 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.105 -124.105 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.095 -135.095 0.001 (0) -[14C](4) 6.708e-016 - H[14C]O3- 5.418e-016 4.957e-016 -15.266 -15.305 -0.039 (0) - [14C]O2 1.127e-016 1.129e-016 -15.948 -15.947 0.001 (0) - CaH[14C]O3+ 1.144e-017 1.050e-017 -16.941 -16.979 -0.037 (0) - H[14C][18O]O2- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) - H[14C]O[18O]O- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) - H[14C]O2[18O]- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) - Ca[14C]O3 6.273e-019 6.283e-019 -18.203 -18.202 0.001 (0) - [14C]O[18O] 4.688e-019 4.696e-019 -18.329 -18.328 0.001 (0) - [14C]O3-2 3.218e-019 2.254e-019 -18.492 -18.647 -0.155 (0) - CaH[14C]O2[18O]+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) - CaH[14C][18O]O2+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) - CaH[14C]O[18O]O+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) - Ca[14C]O2[18O] 3.755e-021 3.761e-021 -20.425 -20.425 0.001 (0) - H[14C][18O]O[18O]- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) - H[14C]O[18O]2- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) - H[14C][18O]2O- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) - [14C]O2[18O]-2 1.926e-021 1.349e-021 -20.715 -20.870 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.946e-017 - O[18O] 1.942e-017 1.945e-017 -16.712 -16.711 0.001 (0) - [18O]2 1.937e-020 1.940e-020 -19.713 -19.712 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.24 -124.10 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -132.23 -135.09 -2.86 [14C]H4 - [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 - [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -17.42 -19.71 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.85 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.29 -122.15 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.88 -39.03 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.42 -14.31 -2.89 O2 - O[18O](g) -14.12 -17.01 -2.89 O[18O] - - -Reaction step 65. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 65 3.2500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.01e-002 - Calcite 2.95e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.82e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.73e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.55e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.30e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.03e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.17e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.86e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.37e-015 9.26e-018 1.12e-013 - Ca[14C]O2[18O](s) 2.07e-017 5.70e-020 6.90e-016 - Ca[14C]O[18O]2(s) 4.26e-020 1.17e-022 1.42e-018 - Ca[14C][18O]3(s) 2.91e-023 8.01e-026 9.69e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9872 permil - R(13C) 1.11421e-002 -3.4097 permil - R(14C) 1.13262e-013 9.632 pmc - R(18O) H2O(l) 1.99520e-003 -4.9887 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(18O) O2(aq) 1.99520e-003 -4.9887 permil - R(13C) CO2(aq) 1.10623e-002 -10.542 permil - R(14C) CO2(aq) 1.11646e-013 9.4946 pmc - R(18O) CO2(aq) 2.07916e-003 36.885 permil - R(18O) HCO3- 1.99520e-003 -4.9887 permil - R(13C) HCO3- 1.11586e-002 -1.9337 permil - R(14C) HCO3- 1.13597e-013 9.6605 pmc - R(18O) CO3-2 1.99520e-003 -4.9887 permil - R(13C) CO3-2 1.11426e-002 -3.366 permil - R(14C) CO3-2 1.13271e-013 9.6328 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11807e-002 0.043097 permil - R(14C) Calcite 1.14047e-013 9.6988 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2612e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6469e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.614e-016 6.595e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 8.903 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.789e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -105.734 -105.733 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.340e-035 - H2 1.170e-035 1.172e-035 -34.932 -34.931 0.001 (0) -O(0) 6.060e-023 - O2 3.018e-023 3.023e-023 -22.520 -22.520 0.001 (0) - O[18O] 1.204e-025 1.206e-025 -24.919 -24.919 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -107.690 -107.690 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -118.686 -118.686 0.001 (0) -[14C](4) 6.614e-016 - H[14C]O3- 5.343e-016 4.888e-016 -15.272 -15.311 -0.039 (0) - [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 (0) - CaH[14C]O3+ 1.128e-017 1.035e-017 -16.948 -16.985 -0.037 (0) - H[14C][18O]O2- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) - H[14C]O[18O]O- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) - H[14C]O2[18O]- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) - Ca[14C]O3 6.185e-019 6.195e-019 -18.209 -18.208 0.001 (0) - [14C]O[18O] 4.623e-019 4.631e-019 -18.335 -18.334 0.001 (0) - [14C]O3-2 3.173e-019 2.223e-019 -18.499 -18.653 -0.155 (0) - CaH[14C]O2[18O]+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) - CaH[14C][18O]O2+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) - CaH[14C]O[18O]O+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) - Ca[14C]O2[18O] 3.702e-021 3.708e-021 -20.432 -20.431 0.001 (0) - H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) - [14C]O2[18O]-2 1.899e-021 1.330e-021 -20.721 -20.876 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 1.207e-025 - O[18O] 1.204e-025 1.206e-025 -24.919 -24.919 0.001 (0) - [18O]2 1.201e-028 1.203e-028 -27.920 -27.920 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -104.83 -107.69 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -115.83 -118.69 -2.86 [14C]H4 - [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 - [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -25.63 -27.92 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -102.87 -105.73 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -31.78 -34.93 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -19.63 -22.52 -2.89 O2 - O[18O](g) -22.33 -25.22 -2.89 O[18O] - - -Reaction step 66. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 66 3.3000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.06e-002 - Calcite 3.00e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.85e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.80e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.60e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.36e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.07e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.24e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.90e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.38e-015 9.00e-018 1.11e-013 - Ca[14C]O2[18O](s) 2.08e-017 5.54e-020 6.81e-016 - Ca[14C]O[18O]2(s) 4.27e-020 1.14e-022 1.40e-018 - Ca[14C][18O]3(s) 2.92e-023 7.79e-026 9.56e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9871 permil - R(13C) 1.11424e-002 -3.382 permil - R(14C) 1.11706e-013 9.4998 pmc - R(18O) H2O(l) 1.99520e-003 -4.9886 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10626e-002 -10.514 permil - R(14C) CO2(aq) 1.10112e-013 9.3642 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9886 permil - R(13C) HCO3- 1.11589e-002 -1.9059 permil - R(14C) HCO3- 1.12036e-013 9.5278 pmc - R(18O) CO3-2 1.99520e-003 -4.9886 permil - R(13C) CO3-2 1.11429e-002 -3.3383 permil - R(14C) CO3-2 1.11715e-013 9.5005 pmc - R(13C) CH4(aq) 1.10626e-002 -10.514 permil - R(14C) CH4(aq) 1.10112e-013 9.3642 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11810e-002 0.070946 permil - R(14C) Calcite 1.12481e-013 9.5656 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5046e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.524e-016 6.505e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.282 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.817e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 5.585e-025 - CH4 5.585e-025 5.594e-025 -24.253 -24.252 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 5.489e-015 - H2 2.745e-015 2.749e-015 -14.562 -14.561 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.261 -63.260 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -65.660 -65.659 0.001 (0) -[13C](-4) 6.179e-027 - [13C]H4 6.179e-027 6.189e-027 -26.209 -26.208 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 6.150e-038 - [14C]H4 6.150e-038 6.160e-038 -37.211 -37.210 0.001 (0) -[14C](4) 6.524e-016 - H[14C]O3- 5.270e-016 4.821e-016 -15.278 -15.317 -0.039 (0) - [14C]O2 1.097e-016 1.098e-016 -15.960 -15.959 0.001 (0) - CaH[14C]O3+ 1.113e-017 1.021e-017 -16.954 -16.991 -0.037 (0) - H[14C][18O]O2- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) - H[14C]O[18O]O- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) - H[14C]O2[18O]- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) - Ca[14C]O3 6.100e-019 6.110e-019 -18.215 -18.214 0.001 (0) - [14C]O[18O] 4.560e-019 4.567e-019 -18.341 -18.340 0.001 (0) - [14C]O3-2 3.129e-019 2.192e-019 -18.505 -18.659 -0.155 (0) - CaH[14C]O2[18O]+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) - CaH[14C][18O]O2+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) - CaH[14C]O[18O]O+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) - Ca[14C]O2[18O] 3.651e-021 3.657e-021 -20.438 -20.437 0.001 (0) - H[14C][18O]2O- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) - H[14C][18O]O[18O]- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) - H[14C]O[18O]2- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) - [14C]O2[18O]-2 1.873e-021 1.312e-021 -20.727 -20.882 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -65.660 -65.659 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -68.661 -68.660 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -23.35 -26.21 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -34.35 -37.21 -2.86 [14C]H4 - [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 - [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] - [18O]2(g) -66.37 -68.66 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.02 -12.86 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.17 -7.46 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.96 -4.76 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -21.39 -24.25 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.41 -14.56 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.37 -63.26 -2.89 O2 - O[18O](g) -63.07 -65.96 -2.89 O[18O] - - -Reaction step 67. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 67 3.3500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.11e-002 - Calcite 3.05e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.88e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.86e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.64e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.41e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.10e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.31e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 2.95e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.39e-015 8.76e-018 1.09e-013 - Ca[14C]O2[18O](s) 2.09e-017 5.39e-020 6.72e-016 - Ca[14C]O[18O]2(s) 4.28e-020 1.11e-022 1.38e-018 - Ca[14C][18O]3(s) 2.93e-023 7.58e-026 9.43e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9869 permil - R(13C) 1.11427e-002 -3.355 permil - R(14C) 1.10193e-013 9.371 pmc - R(18O) H2O(l) 1.99520e-003 -4.9885 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.019 permil - R(13C) CO2(aq) 1.10629e-002 -10.488 permil - R(14C) CO2(aq) 1.08620e-013 9.2373 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9885 permil - R(13C) HCO3- 1.11592e-002 -1.8789 permil - R(14C) HCO3- 1.10518e-013 9.3987 pmc - R(18O) CO3-2 1.99520e-003 -4.9885 permil - R(13C) CO3-2 1.11432e-002 -3.3113 permil - R(14C) CO3-2 1.10201e-013 9.3718 pmc - R(13C) CH4(aq) 1.10629e-002 -10.488 permil - R(14C) CH4(aq) 1.08620e-013 9.2373 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11813e-002 0.098041 permil - R(14C) Calcite 1.10957e-013 9.436 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6724e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.435e-016 6.416e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.675 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.826e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.744e-022 - CH4 7.744e-022 7.757e-022 -21.111 -21.110 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.350e-014 - H2 1.675e-014 1.678e-014 -13.776 -13.775 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.832 -64.831 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.231 -67.230 0.001 (0) -[13C](-4) 8.567e-024 - [13C]H4 8.567e-024 8.581e-024 -23.067 -23.066 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 8.412e-035 - [14C]H4 8.412e-035 8.426e-035 -34.075 -34.074 0.001 (0) -[14C](4) 6.435e-016 - H[14C]O3- 5.198e-016 4.756e-016 -15.284 -15.323 -0.039 (0) - [14C]O2 1.082e-016 1.083e-016 -15.966 -15.965 0.001 (0) - CaH[14C]O3+ 1.098e-017 1.007e-017 -16.960 -16.997 -0.037 (0) - H[14C][18O]O2- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) - H[14C]O[18O]O- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) - H[14C]O2[18O]- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) - Ca[14C]O3 6.018e-019 6.028e-019 -18.221 -18.220 0.001 (0) - [14C]O[18O] 4.498e-019 4.505e-019 -18.347 -18.346 0.001 (0) - [14C]O3-2 3.087e-019 2.163e-019 -18.510 -18.665 -0.155 (0) - CaH[14C]O2[18O]+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) - CaH[14C][18O]O2+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) - CaH[14C]O[18O]O+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) - Ca[14C]O2[18O] 3.602e-021 3.608e-021 -20.443 -20.443 0.001 (0) - H[14C][18O]O[18O]- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) - H[14C]O[18O]2- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) - H[14C][18O]2O- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) - [14C]O2[18O]-2 1.848e-021 1.294e-021 -20.733 -20.888 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.231 -67.230 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.232 -70.231 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.21 -23.07 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -31.21 -34.07 -2.86 [14C]H4 - [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 - [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -67.94 -70.23 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.03 -12.87 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.17 -7.47 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.96 -4.77 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.86 -10.17 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.25 -21.11 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.63 -13.78 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.94 -64.83 -2.89 O2 - O[18O](g) -64.64 -67.53 -2.89 O[18O] - - -Reaction step 68. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 68 3.4000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.16e-002 - Calcite 3.10e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.91e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.92e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.68e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.47e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.14e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.38e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.00e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.40e-015 8.52e-018 1.08e-013 - Ca[14C]O2[18O](s) 2.09e-017 5.25e-020 6.63e-016 - Ca[14C]O[18O]2(s) 4.29e-020 1.08e-022 1.36e-018 - Ca[14C][18O]3(s) 2.94e-023 7.37e-026 9.31e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9868 permil - R(13C) 1.11430e-002 -3.3287 permil - R(14C) 1.08720e-013 9.2458 pmc - R(18O) H2O(l) 1.99520e-003 -4.9883 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10632e-002 -10.461 permil - R(14C) CO2(aq) 1.07168e-013 9.1138 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9883 permil - R(13C) HCO3- 1.11595e-002 -1.8526 permil - R(14C) HCO3- 1.09041e-013 9.2731 pmc - R(18O) CO3-2 1.99520e-003 -4.9883 permil - R(13C) CO3-2 1.11435e-002 -3.285 permil - R(14C) CO3-2 1.08728e-013 9.2465 pmc - R(13C) CH4(aq) 1.10632e-002 -10.461 permil - R(14C) CH4(aq) 1.07168e-013 9.1138 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11816e-002 0.12441 permil - R(14C) Calcite 1.09473e-013 9.3099 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6471e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.7097e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.507e-005 6.488e-005 - [14C] 6.349e-016 6.331e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.823 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.217e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 6 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.191e-020 - CH4 1.191e-020 1.193e-020 -19.924 -19.923 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.634e-014 - H2 3.317e-014 3.322e-014 -13.479 -13.479 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.425 -65.425 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.824 -67.824 0.001 (0) -[13C](-4) 1.318e-022 - [13C]H4 1.318e-022 1.320e-022 -21.880 -21.879 0.001 (0) -[13C](4) 6.507e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.277e-033 - [14C]H4 1.277e-033 1.279e-033 -32.894 -32.893 0.001 (0) -[14C](4) 6.349e-016 - H[14C]O3- 5.129e-016 4.692e-016 -15.290 -15.329 -0.039 (0) - [14C]O2 1.067e-016 1.069e-016 -15.972 -15.971 0.001 (0) - CaH[14C]O3+ 1.083e-017 9.935e-018 -16.965 -17.003 -0.037 (0) - H[14C][18O]O2- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) - H[14C]O[18O]O- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) - H[14C]O2[18O]- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) - Ca[14C]O3 5.937e-019 5.947e-019 -18.226 -18.226 0.001 (0) - [14C]O[18O] 4.438e-019 4.445e-019 -18.353 -18.352 0.001 (0) - [14C]O3-2 3.046e-019 2.134e-019 -18.516 -18.671 -0.155 (0) - CaH[14C]O2[18O]+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) - CaH[14C][18O]O2+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) - CaH[14C]O[18O]O+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) - Ca[14C]O2[18O] 3.554e-021 3.560e-021 -20.449 -20.449 0.001 (0) - H[14C]O[18O]2- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) - H[14C][18O]2O- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) - H[14C][18O]O[18O]- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) - [14C]O2[18O]-2 1.823e-021 1.277e-021 -20.739 -20.894 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.824 -67.824 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.825 -70.825 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.02 -21.88 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -30.03 -32.89 -2.86 [14C]H4 - [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 - [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -68.53 -70.82 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.03 -12.88 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.06 -19.92 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.33 -13.48 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.53 -65.42 -2.89 O2 - O[18O](g) -65.23 -68.12 -2.89 O[18O] - - -Reaction step 69. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 69 3.4500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.21e-002 - Calcite 3.15e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.94e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 3.98e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.72e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.52e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.17e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.45e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.05e-012 4.76e-014 9.50e-011 - Ca[14C]O3(s) 3.40e-015 8.30e-018 1.06e-013 - Ca[14C]O2[18O](s) 2.10e-017 5.11e-020 6.54e-016 - Ca[14C]O[18O]2(s) 4.30e-020 1.05e-022 1.34e-018 - Ca[14C][18O]3(s) 2.94e-023 7.18e-026 9.18e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9867 permil - R(13C) 1.11433e-002 -3.3031 permil - R(14C) 1.07286e-013 9.1238 pmc - R(18O) H2O(l) 1.99520e-003 -4.9882 permil - R(18O) OH- 1.92123e-003 -41.876 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10635e-002 -10.436 permil - R(14C) CO2(aq) 1.05755e-013 8.9936 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9882 permil - R(13C) HCO3- 1.11598e-002 -1.8269 permil - R(14C) HCO3- 1.07603e-013 9.1508 pmc - R(18O) CO3-2 1.99520e-003 -4.9882 permil - R(13C) CO3-2 1.11438e-002 -3.2594 permil - R(14C) CO3-2 1.07294e-013 9.1245 pmc - R(13C) CH4(aq) 1.10635e-002 -10.436 permil - R(14C) CH4(aq) 1.05755e-013 8.9936 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11819e-002 0.15009 permil - R(14C) Calcite 1.08029e-013 9.187 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.715e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.265e-016 6.247e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.921 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.164e-020 - CH4 7.164e-020 7.176e-020 -19.145 -19.144 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.039e-013 - H2 5.194e-014 5.203e-014 -13.284 -13.284 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.815 -65.814 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.214 -68.213 0.001 (0) -[13C](-4) 7.926e-022 - [13C]H4 7.926e-022 7.939e-022 -21.101 -21.100 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 7.576e-033 - [14C]H4 7.576e-033 7.588e-033 -32.121 -32.120 0.001 (0) -[14C](4) 6.265e-016 - H[14C]O3- 5.061e-016 4.630e-016 -15.296 -15.334 -0.039 (0) - [14C]O2 1.053e-016 1.055e-016 -15.978 -15.977 0.001 (0) - CaH[14C]O3+ 1.069e-017 9.804e-018 -16.971 -17.009 -0.037 (0) - H[14C][18O]O2- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) - H[14C]O[18O]O- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) - H[14C]O2[18O]- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) - Ca[14C]O3 5.859e-019 5.869e-019 -18.232 -18.231 0.001 (0) - [14C]O[18O] 4.379e-019 4.386e-019 -18.359 -18.358 0.001 (0) - [14C]O3-2 3.006e-019 2.106e-019 -18.522 -18.677 -0.155 (0) - CaH[14C]O2[18O]+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) - CaH[14C][18O]O2+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) - CaH[14C]O[18O]O+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) - Ca[14C]O2[18O] 3.507e-021 3.513e-021 -20.455 -20.454 0.001 (0) - H[14C][18O]2O- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) - H[14C][18O]O[18O]- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) - H[14C]O[18O]2- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) - [14C]O2[18O]-2 1.799e-021 1.260e-021 -20.745 -20.900 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.214 -68.213 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.215 -71.214 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.24 -21.10 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -29.26 -32.12 -2.86 [14C]H4 - [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 - [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -68.92 -71.21 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.04 -12.88 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.28 -19.14 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.13 -13.28 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.92 -65.81 -2.89 O2 - O[18O](g) -65.62 -68.51 -2.89 O[18O] - - -Reaction step 70. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 70 3.5000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.26e-002 - Calcite 3.20e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 1.97e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.04e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.77e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.58e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.20e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.52e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.09e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.41e-015 8.08e-018 1.05e-013 - Ca[14C]O2[18O](s) 2.10e-017 4.98e-020 6.45e-016 - Ca[14C]O[18O]2(s) 4.31e-020 1.02e-022 1.32e-018 - Ca[14C][18O]3(s) 2.95e-023 6.99e-026 9.06e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9865 permil - R(13C) 1.11435e-002 -3.2782 permil - R(14C) 1.05889e-013 9.005 pmc - R(18O) H2O(l) 1.99520e-003 -4.988 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10638e-002 -10.411 permil - R(14C) CO2(aq) 1.04378e-013 8.8765 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.988 permil - R(13C) HCO3- 1.11601e-002 -1.802 permil - R(14C) HCO3- 1.06202e-013 9.0316 pmc - R(18O) CO3-2 1.99520e-003 -4.988 permil - R(13C) CO3-2 1.11440e-002 -3.2345 permil - R(14C) CO3-2 1.05897e-013 9.0057 pmc - R(13C) CH4(aq) 1.10638e-002 -10.411 permil - R(14C) CH4(aq) 1.04378e-013 8.8765 pmc - R(18O) Calcite 2.05264e-003 23.658 permil - R(13C) Calcite 1.11822e-002 0.1751 permil - R(14C) Calcite 1.06623e-013 9.0674 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6416e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.184e-016 6.166e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.845 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.781e-020 - CH4 1.781e-020 1.784e-020 -19.749 -19.749 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.335e-014 - H2 3.668e-014 3.674e-014 -13.436 -13.435 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.513 -65.512 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.912 -67.911 0.001 (0) -[13C](-4) 1.970e-022 - [13C]H4 1.970e-022 1.974e-022 -21.705 -21.705 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.859e-033 - [14C]H4 1.859e-033 1.862e-033 -32.731 -32.730 0.001 (0) -[14C](4) 6.184e-016 - H[14C]O3- 4.995e-016 4.570e-016 -15.301 -15.340 -0.039 (0) - [14C]O2 1.039e-016 1.041e-016 -15.983 -15.983 0.001 (0) - CaH[14C]O3+ 1.055e-017 9.676e-018 -16.977 -17.014 -0.037 (0) - H[14C][18O]O2- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) - H[14C]O[18O]O- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) - H[14C]O2[18O]- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) - Ca[14C]O3 5.783e-019 5.792e-019 -18.238 -18.237 0.001 (0) - [14C]O[18O] 4.322e-019 4.329e-019 -18.364 -18.364 0.001 (0) - [14C]O3-2 2.966e-019 2.078e-019 -18.528 -18.682 -0.155 (0) - CaH[14C]O2[18O]+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) - CaH[14C][18O]O2+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) - CaH[14C]O[18O]O+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) - Ca[14C]O2[18O] 3.461e-021 3.467e-021 -20.461 -20.460 0.001 (0) - H[14C][18O]O[18O]- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) - H[14C]O[18O]2- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) - H[14C][18O]2O- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) - [14C]O2[18O]-2 1.776e-021 1.244e-021 -20.751 -20.905 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.912 -67.911 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.913 -70.912 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.84 -21.70 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 - [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 - [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -68.62 -70.91 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.04 -12.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.19 -7.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.98 -4.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.89 -19.75 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.28 -13.43 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.62 -65.51 -2.89 O2 - O[18O](g) -65.32 -68.21 -2.89 O[18O] - - -Reaction step 71. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 71 3.5500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.31e-002 - Calcite 3.25e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.00e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.11e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.81e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.63e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.24e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.59e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.14e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.42e-015 7.88e-018 1.03e-013 - Ca[14C]O2[18O](s) 2.11e-017 4.85e-020 6.37e-016 - Ca[14C]O[18O]2(s) 4.32e-020 9.96e-023 1.31e-018 - Ca[14C][18O]3(s) 2.96e-023 6.81e-026 8.95e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9864 permil - R(13C) 1.11438e-002 -3.2539 permil - R(14C) 1.04528e-013 8.8893 pmc - R(18O) H2O(l) 1.99520e-003 -4.9879 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10641e-002 -10.387 permil - R(14C) CO2(aq) 1.03036e-013 8.7624 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9879 permil - R(13C) HCO3- 1.11603e-002 -1.7777 permil - R(14C) HCO3- 1.04837e-013 8.9156 pmc - R(18O) CO3-2 1.99520e-003 -4.9879 permil - R(13C) CO3-2 1.11443e-002 -3.2102 permil - R(14C) CO3-2 1.04536e-013 8.89 pmc - R(13C) CH4(aq) 1.10641e-002 -10.387 permil - R(14C) CH4(aq) 1.03036e-013 8.7624 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11824e-002 0.19946 permil - R(14C) Calcite 1.05253e-013 8.9509 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6257e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.104e-016 6.087e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.952 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.220e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.266e-019 - CH4 1.266e-019 1.268e-019 -18.898 -18.897 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.198e-013 - H2 5.989e-014 5.998e-014 -13.223 -13.222 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.939 -65.938 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.338 -68.337 0.001 (0) -[13C](-4) 1.401e-021 - [13C]H4 1.401e-021 1.403e-021 -20.854 -20.853 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.304e-032 - [14C]H4 1.304e-032 1.306e-032 -31.885 -31.884 0.001 (0) -[14C](4) 6.104e-016 - H[14C]O3- 4.931e-016 4.511e-016 -15.307 -15.346 -0.039 (0) - [14C]O2 1.026e-016 1.028e-016 -15.989 -15.988 0.001 (0) - CaH[14C]O3+ 1.041e-017 9.552e-018 -16.982 -17.020 -0.037 (0) - H[14C][18O]O2- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) - H[14C]O[18O]O- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) - H[14C]O2[18O]- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) - Ca[14C]O3 5.708e-019 5.718e-019 -18.243 -18.243 0.001 (0) - [14C]O[18O] 4.267e-019 4.274e-019 -18.370 -18.369 0.001 (0) - [14C]O3-2 2.928e-019 2.051e-019 -18.533 -18.688 -0.155 (0) - CaH[14C]O2[18O]+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) - CaH[14C][18O]O2+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) - CaH[14C]O[18O]O+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) - Ca[14C]O2[18O] 3.417e-021 3.422e-021 -20.466 -20.466 0.001 (0) - H[14C]O[18O]2- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) - H[14C][18O]2O- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) - H[14C][18O]O[18O]- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) - [14C]O2[18O]-2 1.753e-021 1.228e-021 -20.756 -20.911 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.338 -68.337 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.339 -71.338 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.99 -20.85 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -29.02 -31.88 -2.86 [14C]H4 - [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 - [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -69.05 -71.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.04 -18.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.07 -13.22 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.05 -65.94 -2.89 O2 - O[18O](g) -65.75 -68.64 -2.89 O[18O] - - -Reaction step 72. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 72 3.6000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.36e-002 - Calcite 3.30e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.03e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.17e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.85e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.69e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.27e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.66e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.19e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.43e-015 7.68e-018 1.02e-013 - Ca[14C]O2[18O](s) 2.11e-017 4.73e-020 6.29e-016 - Ca[14C]O[18O]2(s) 4.33e-020 9.70e-023 1.29e-018 - Ca[14C][18O]3(s) 2.96e-023 6.64e-026 8.83e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9862 permil - R(13C) 1.11441e-002 -3.2302 permil - R(14C) 1.03202e-013 8.7765 pmc - R(18O) H2O(l) 1.99520e-003 -4.9878 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10643e-002 -10.364 permil - R(14C) CO2(aq) 1.01729e-013 8.6512 pmc - R(18O) CO2(aq) 2.07916e-003 36.886 permil - R(18O) HCO3- 1.99520e-003 -4.9878 permil - R(13C) HCO3- 1.11606e-002 -1.754 permil - R(14C) HCO3- 1.03507e-013 8.8024 pmc - R(18O) CO3-2 1.99520e-003 -4.9878 permil - R(13C) CO3-2 1.11446e-002 -3.1865 permil - R(14C) CO3-2 1.03210e-013 8.7772 pmc - R(13C) CH4(aq) 1.10643e-002 -10.364 permil - R(14C) CH4(aq) 1.01729e-013 8.6512 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11827e-002 0.22321 permil - R(14C) Calcite 1.03917e-013 8.8373 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.483e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 6.027e-016 6.009e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.018 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.223e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.255e-019 - CH4 4.255e-019 4.262e-019 -18.371 -18.370 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.622e-013 - H2 8.109e-014 8.122e-014 -13.091 -13.090 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.202 -66.201 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.601 -68.600 0.001 (0) -[13C](-4) 4.708e-021 - [13C]H4 4.708e-021 4.716e-021 -20.327 -20.326 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.329e-032 - [14C]H4 4.329e-032 4.336e-032 -31.364 -31.363 0.001 (0) -[14C](4) 6.027e-016 - H[14C]O3- 4.868e-016 4.454e-016 -15.313 -15.351 -0.039 (0) - [14C]O2 1.013e-016 1.015e-016 -15.994 -15.994 0.001 (0) - CaH[14C]O3+ 1.028e-017 9.431e-018 -16.988 -17.025 -0.037 (0) - H[14C][18O]O2- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) - H[14C]O[18O]O- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) - H[14C]O2[18O]- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) - Ca[14C]O3 5.636e-019 5.645e-019 -18.249 -18.248 0.001 (0) - [14C]O[18O] 4.212e-019 4.219e-019 -18.375 -18.375 0.001 (0) - [14C]O3-2 2.891e-019 2.025e-019 -18.539 -18.693 -0.155 (0) - CaH[14C]O2[18O]+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) - CaH[14C][18O]O2+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) - CaH[14C]O[18O]O+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) - Ca[14C]O2[18O] 3.373e-021 3.379e-021 -20.472 -20.471 0.001 (0) - H[14C][18O]2O- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) - H[14C][18O]O[18O]- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) - H[14C]O[18O]2- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) - [14C]O2[18O]-2 1.730e-021 1.212e-021 -20.762 -20.916 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.601 -68.600 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.602 -71.601 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.47 -20.33 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -28.50 -31.36 -2.86 [14C]H4 - [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 - [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -69.31 -71.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.05 -12.90 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.20 -7.50 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -12.99 -4.80 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.51 -18.37 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.94 -13.09 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.31 -66.20 -2.89 O2 - O[18O](g) -66.01 -68.90 -2.89 O[18O] - - -Reaction step 73. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 73 3.6500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.41e-002 - Calcite 3.35e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.06e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.23e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.89e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.74e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.31e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.73e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.24e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.43e-015 7.48e-018 1.01e-013 - Ca[14C]O2[18O](s) 2.12e-017 4.61e-020 6.21e-016 - Ca[14C]O[18O]2(s) 4.34e-020 9.46e-023 1.27e-018 - Ca[14C][18O]3(s) 2.97e-023 6.47e-026 8.72e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9861 permil - R(13C) 1.11443e-002 -3.2072 permil - R(14C) 1.01909e-013 8.6665 pmc - R(18O) H2O(l) 1.99520e-003 -4.9876 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10646e-002 -10.341 permil - R(14C) CO2(aq) 1.00454e-013 8.5428 pmc - R(18O) CO2(aq) 2.07916e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9876 permil - R(13C) HCO3- 1.11608e-002 -1.7309 permil - R(14C) HCO3- 1.02210e-013 8.6921 pmc - R(18O) CO3-2 1.99520e-003 -4.9876 permil - R(13C) CO3-2 1.11448e-002 -3.1635 permil - R(14C) CO3-2 1.01917e-013 8.6672 pmc - R(13C) CH4(aq) 1.10646e-002 -10.341 permil - R(14C) CH4(aq) 1.00454e-013 8.5428 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11830e-002 0.24636 permil - R(14C) Calcite 1.02615e-013 8.7266 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.58e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 5.951e-016 5.934e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.993 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.224e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.687e-019 - CH4 2.687e-019 2.691e-019 -18.571 -18.570 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.446e-013 - H2 7.228e-014 7.240e-014 -13.141 -13.140 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.102 -66.101 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.501 -68.500 0.001 (0) -[13C](-4) 2.973e-021 - [13C]H4 2.973e-021 2.978e-021 -20.527 -20.526 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.699e-032 - [14C]H4 2.699e-032 2.704e-032 -31.569 -31.568 0.001 (0) -[14C](4) 5.951e-016 - H[14C]O3- 4.807e-016 4.398e-016 -15.318 -15.357 -0.039 (0) - [14C]O2 1.000e-016 1.002e-016 -16.000 -15.999 0.001 (0) - CaH[14C]O3+ 1.015e-017 9.313e-018 -16.993 -17.031 -0.037 (0) - H[14C][18O]O2- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) - H[14C]O[18O]O- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) - H[14C]O2[18O]- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) - Ca[14C]O3 5.565e-019 5.574e-019 -18.255 -18.254 0.001 (0) - [14C]O[18O] 4.160e-019 4.167e-019 -18.381 -18.380 0.001 (0) - [14C]O3-2 2.855e-019 2.000e-019 -18.544 -18.699 -0.155 (0) - CaH[14C]O2[18O]+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) - CaH[14C][18O]O2+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) - CaH[14C]O[18O]O+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) - Ca[14C]O2[18O] 3.331e-021 3.337e-021 -20.477 -20.477 0.001 (0) - H[14C][18O]O[18O]- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) - H[14C]O[18O]2- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) - H[14C][18O]2O- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) - [14C]O2[18O]-2 1.709e-021 1.197e-021 -20.767 -20.922 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.501 -68.500 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.502 -71.501 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.67 -20.53 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 - [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 - [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -69.21 -71.50 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.06 -12.90 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.21 -7.50 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.00 -4.80 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.71 -18.57 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.99 -13.14 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.21 -66.10 -2.89 O2 - O[18O](g) -65.91 -68.80 -2.89 O[18O] - - -Reaction step 74. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 74 3.7000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.46e-002 - Calcite 3.40e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.09e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.29e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.94e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.80e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.34e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.80e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.28e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.44e-015 7.30e-018 9.96e-014 - Ca[14C]O2[18O](s) 2.12e-017 4.49e-020 6.13e-016 - Ca[14C]O[18O]2(s) 4.35e-020 9.23e-023 1.26e-018 - Ca[14C][18O]3(s) 2.98e-023 6.31e-026 8.61e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.986 permil - R(13C) 1.11446e-002 -3.1847 permil - R(14C) 1.00648e-013 8.5593 pmc - R(18O) H2O(l) 1.99520e-003 -4.9875 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.02 permil - R(13C) CO2(aq) 1.10648e-002 -10.318 permil - R(14C) CO2(aq) 9.92111e-014 8.4371 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9875 permil - R(13C) HCO3- 1.11611e-002 -1.7083 permil - R(14C) HCO3- 1.00945e-013 8.5846 pmc - R(18O) CO3-2 1.99520e-003 -4.9875 permil - R(13C) CO3-2 1.11451e-002 -3.141 permil - R(14C) CO3-2 1.00655e-013 8.5599 pmc - R(13C) CH4(aq) 1.10648e-002 -10.318 permil - R(14C) CH4(aq) 9.92111e-014 8.4371 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11832e-002 0.26894 permil - R(14C) Calcite 1.01345e-013 8.6186 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4961e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.6542e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 5.878e-016 5.861e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.942 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.224e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.067e-019 - CH4 1.067e-019 1.069e-019 -18.972 -18.971 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.148e-013 - H2 5.738e-014 5.748e-014 -13.241 -13.241 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.901 -65.901 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.300 -68.300 0.001 (0) -[13C](-4) 1.181e-021 - [13C]H4 1.181e-021 1.183e-021 -20.928 -20.927 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.059e-032 - [14C]H4 1.059e-032 1.060e-032 -31.975 -31.975 0.001 (0) -[14C](4) 5.878e-016 - H[14C]O3- 4.748e-016 4.344e-016 -15.323 -15.362 -0.039 (0) - [14C]O2 9.879e-017 9.896e-017 -16.005 -16.005 0.001 (0) - CaH[14C]O3+ 1.003e-017 9.197e-018 -16.999 -17.036 -0.037 (0) - H[14C][18O]O2- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) - H[14C]O[18O]O- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) - H[14C]O2[18O]- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) - Ca[14C]O3 5.496e-019 5.505e-019 -18.260 -18.259 0.001 (0) - [14C]O[18O] 4.108e-019 4.115e-019 -18.386 -18.386 0.001 (0) - [14C]O3-2 2.820e-019 1.975e-019 -18.550 -18.704 -0.155 (0) - CaH[14C]O2[18O]+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) - CaH[14C][18O]O2+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) - CaH[14C]O[18O]O+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) - Ca[14C]O2[18O] 3.290e-021 3.295e-021 -20.483 -20.482 0.001 (0) - H[14C]O[18O]2- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) - H[14C][18O]2O- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) - H[14C][18O]O[18O]- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) - [14C]O2[18O]-2 1.688e-021 1.182e-021 -20.773 -20.927 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.300 -68.300 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.301 -71.301 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.07 -20.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 - [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 - [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -69.01 -71.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.06 -12.91 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.21 -7.51 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.00 -4.81 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.90 -10.21 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.11 -18.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.09 -13.24 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.01 -65.90 -2.89 O2 - O[18O](g) -65.71 -68.60 -2.89 O[18O] - - -Reaction step 75. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 75 3.7500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.51e-002 - Calcite 3.45e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.12e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.36e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 2.98e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.85e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.37e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.87e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.33e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.45e-015 7.12e-018 9.84e-014 - Ca[14C]O2[18O](s) 2.12e-017 4.38e-020 6.06e-016 - Ca[14C]O[18O]2(s) 4.36e-020 9.00e-023 1.24e-018 - Ca[14C][18O]3(s) 2.98e-023 6.16e-026 8.51e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9858 permil - R(13C) 1.11448e-002 -3.1627 permil - R(14C) 9.94173e-014 8.4547 pmc - R(18O) H2O(l) 1.99520e-003 -4.9873 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04133e-003 18.021 permil - R(13C) CO2(aq) 1.10651e-002 -10.297 permil - R(14C) CO2(aq) 9.79983e-014 8.334 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9873 permil - R(13C) HCO3- 1.11613e-002 -1.6863 permil - R(14C) HCO3- 9.97109e-014 8.4796 pmc - R(18O) CO3-2 1.99520e-003 -4.9873 permil - R(13C) CO3-2 1.11453e-002 -3.119 permil - R(14C) CO3-2 9.94249e-014 8.4553 pmc - R(13C) CH4(aq) 1.10651e-002 -10.297 permil - R(14C) CH4(aq) 9.79983e-014 8.334 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11835e-002 0.29097 permil - R(14C) Calcite 1.00106e-013 8.5133 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6457e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.3259e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.508e-005 6.489e-005 - [14C] 5.806e-016 5.789e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.018 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.222e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.300e-019 - CH4 4.300e-019 4.307e-019 -18.366 -18.366 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.626e-013 - H2 8.130e-014 8.144e-014 -13.090 -13.089 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.204 -66.203 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.603 -68.602 0.001 (0) -[13C](-4) 4.758e-021 - [13C]H4 4.758e-021 4.766e-021 -20.323 -20.322 0.001 (0) -[13C](4) 6.508e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.214e-032 - [14C]H4 4.214e-032 4.221e-032 -31.375 -31.375 0.001 (0) -[14C](4) 5.806e-016 - H[14C]O3- 4.690e-016 4.291e-016 -15.329 -15.367 -0.039 (0) - [14C]O2 9.759e-017 9.775e-017 -16.011 -16.010 0.001 (0) - CaH[14C]O3+ 9.904e-018 9.085e-018 -17.004 -17.042 -0.037 (0) - H[14C][18O]O2- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) - H[14C]O[18O]O- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) - H[14C]O2[18O]- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) - Ca[14C]O3 5.429e-019 5.438e-019 -18.265 -18.265 0.001 (0) - [14C]O[18O] 4.058e-019 4.065e-019 -18.392 -18.391 0.001 (0) - [14C]O3-2 2.785e-019 1.951e-019 -18.555 -18.710 -0.155 (0) - CaH[14C]O2[18O]+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) - CaH[14C][18O]O2+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) - CaH[14C]O[18O]O+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) - Ca[14C]O2[18O] 3.250e-021 3.255e-021 -20.488 -20.487 0.001 (0) - H[14C][18O]2O- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) - H[14C][18O]O[18O]- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) - H[14C]O[18O]2- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) - [14C]O2[18O]-2 1.667e-021 1.168e-021 -20.778 -20.933 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.603 -68.602 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.604 -71.603 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.46 -20.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 - [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 - [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] - [18O]2(g) -69.31 -71.60 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.07 -12.92 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.51 -18.37 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.94 -13.09 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.31 -66.20 -2.89 O2 - O[18O](g) -66.01 -68.90 -2.89 O[18O] - - -Reaction step 76. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 76 3.8000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.56e-002 - Calcite 3.49e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.15e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.42e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.02e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.91e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.41e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 4.94e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.38e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.46e-015 6.95e-018 9.72e-014 - Ca[14C]O2[18O](s) 2.13e-017 4.28e-020 5.99e-016 - Ca[14C]O[18O]2(s) 4.37e-020 8.78e-023 1.23e-018 - Ca[14C][18O]3(s) 2.99e-023 6.01e-026 8.41e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9857 permil - R(13C) 1.11451e-002 -3.1413 permil - R(14C) 9.82167e-014 8.3526 pmc - R(18O) H2O(l) 1.99520e-003 -4.9872 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10653e-002 -10.275 permil - R(14C) CO2(aq) 9.68149e-014 8.2333 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9872 permil - R(13C) HCO3- 1.11616e-002 -1.6649 permil - R(14C) HCO3- 9.85068e-014 8.3772 pmc - R(18O) CO3-2 1.99520e-003 -4.9872 permil - R(13C) CO3-2 1.11456e-002 -3.0976 permil - R(14C) CO3-2 9.82243e-014 8.3532 pmc - R(13C) CH4(aq) 1.10653e-002 -10.275 permil - R(14C) CH4(aq) 9.68149e-014 8.2333 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11837e-002 0.31246 permil - R(14C) Calcite 9.88974e-014 8.4104 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.736e-016 5.719e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.042 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.221e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 6.625e-019 - CH4 6.625e-019 6.636e-019 -18.179 -18.178 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.812e-013 - H2 9.058e-014 9.073e-014 -13.043 -13.042 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.298 -66.297 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.697 -68.696 0.001 (0) -[13C](-4) 7.331e-021 - [13C]H4 7.331e-021 7.343e-021 -20.135 -20.134 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 6.414e-032 - [14C]H4 6.414e-032 6.425e-032 -31.193 -31.192 0.001 (0) -[14C](4) 5.736e-016 - H[14C]O3- 4.633e-016 4.239e-016 -15.334 -15.373 -0.039 (0) - [14C]O2 9.641e-017 9.657e-017 -16.016 -16.015 0.001 (0) - CaH[14C]O3+ 9.784e-018 8.975e-018 -17.009 -17.047 -0.037 (0) - H[14C][18O]O2- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) - H[14C]O[18O]O- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) - H[14C]O2[18O]- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) - Ca[14C]O3 5.364e-019 5.372e-019 -18.271 -18.270 0.001 (0) - [14C]O[18O] 4.009e-019 4.016e-019 -18.397 -18.396 0.001 (0) - [14C]O3-2 2.751e-019 1.928e-019 -18.560 -18.715 -0.155 (0) - CaH[14C]O2[18O]+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) - CaH[14C][18O]O2+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) - CaH[14C]O[18O]O+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) - Ca[14C]O2[18O] 3.210e-021 3.216e-021 -20.493 -20.493 0.001 (0) - H[14C][18O]O[18O]- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) - H[14C]O[18O]2- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) - H[14C][18O]2O- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) - [14C]O2[18O]-2 1.647e-021 1.154e-021 -20.783 -20.938 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.697 -68.696 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.698 -71.697 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.27 -20.13 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -28.33 -31.19 -2.86 [14C]H4 - [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 - [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -69.41 -71.70 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.08 -12.92 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.32 -18.18 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.89 -13.04 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.40 -66.30 -2.89 O2 - O[18O](g) -66.10 -69.00 -2.89 O[18O] - - -Reaction step 77. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 77 3.8500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.61e-002 - Calcite 3.54e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.18e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.48e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.06e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 3.96e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.44e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.01e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.43e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.46e-015 6.78e-018 9.60e-014 - Ca[14C]O2[18O](s) 2.13e-017 4.18e-020 5.91e-016 - Ca[14C]O[18O]2(s) 4.38e-020 8.57e-023 1.21e-018 - Ca[14C][18O]3(s) 2.99e-023 5.87e-026 8.31e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9856 permil - R(13C) 1.11453e-002 -3.1204 permil - R(14C) 9.70448e-014 8.2529 pmc - R(18O) H2O(l) 1.99520e-003 -4.9871 permil - R(18O) OH- 1.92123e-003 -41.875 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10656e-002 -10.255 permil - R(14C) CO2(aq) 9.56597e-014 8.1351 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9871 permil - R(13C) HCO3- 1.11618e-002 -1.644 permil - R(14C) HCO3- 9.73314e-014 8.2773 pmc - R(18O) CO3-2 1.99520e-003 -4.9871 permil - R(13C) CO3-2 1.11458e-002 -3.0767 permil - R(14C) CO3-2 9.70523e-014 8.2535 pmc - R(13C) CH4(aq) 1.10656e-002 -10.255 permil - R(14C) CH4(aq) 9.56597e-014 8.1351 pmc - R(18O) Calcite 2.05264e-003 23.659 permil - R(13C) Calcite 1.11839e-002 0.33345 permil - R(14C) Calcite 9.77174e-014 8.3101 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6634e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.667e-016 5.651e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.045 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.219e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 7.017e-019 - CH4 7.017e-019 7.028e-019 -18.154 -18.153 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.838e-013 - H2 9.189e-014 9.204e-014 -13.037 -13.036 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.310 -66.310 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.709 -68.709 0.001 (0) -[13C](-4) 7.765e-021 - [13C]H4 7.765e-021 7.777e-021 -20.110 -20.109 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 6.712e-032 - [14C]H4 6.712e-032 6.723e-032 -31.173 -31.172 0.001 (0) -[14C](4) 5.667e-016 - H[14C]O3- 4.578e-016 4.188e-016 -15.339 -15.378 -0.039 (0) - [14C]O2 9.526e-017 9.541e-017 -16.021 -16.020 0.001 (0) - CaH[14C]O3+ 9.667e-018 8.868e-018 -17.015 -17.052 -0.037 (0) - H[14C][18O]O2- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) - H[14C]O[18O]O- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) - H[14C]O2[18O]- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) - Ca[14C]O3 5.300e-019 5.308e-019 -18.276 -18.275 0.001 (0) - [14C]O[18O] 3.961e-019 3.968e-019 -18.402 -18.401 0.001 (0) - [14C]O3-2 2.719e-019 1.905e-019 -18.566 -18.720 -0.155 (0) - CaH[14C]O2[18O]+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) - CaH[14C][18O]O2+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) - CaH[14C]O[18O]O+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) - Ca[14C]O2[18O] 3.172e-021 3.177e-021 -20.499 -20.498 0.001 (0) - H[14C]O[18O]2- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) - H[14C][18O]2O- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) - H[14C][18O]O[18O]- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) - [14C]O2[18O]-2 1.627e-021 1.140e-021 -20.789 -20.943 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.709 -68.709 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.710 -71.710 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.25 -20.11 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -28.31 -31.17 -2.86 [14C]H4 - [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 - [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -69.42 -71.71 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.29 -18.15 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.89 -13.04 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.42 -66.31 -2.89 O2 - O[18O](g) -66.12 -69.01 -2.89 O[18O] - - -Reaction step 78. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 78 3.9000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.66e-002 - Calcite 3.59e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.21e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.54e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.11e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.02e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.47e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.08e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.48e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.47e-015 6.62e-018 9.49e-014 - Ca[14C]O2[18O](s) 2.14e-017 4.08e-020 5.84e-016 - Ca[14C]O[18O]2(s) 4.39e-020 8.37e-023 1.20e-018 - Ca[14C][18O]3(s) 3.00e-023 5.73e-026 8.21e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9854 permil - R(13C) 1.11455e-002 -3.1 permil - R(14C) 9.59005e-014 8.1556 pmc - R(18O) H2O(l) 1.99520e-003 -4.9869 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10658e-002 -10.234 permil - R(14C) CO2(aq) 9.45318e-014 8.0392 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9869 permil - R(13C) HCO3- 1.11620e-002 -1.6235 permil - R(14C) HCO3- 9.61837e-014 8.1797 pmc - R(18O) CO3-2 1.99520e-003 -4.9869 permil - R(13C) CO3-2 1.11460e-002 -3.0563 permil - R(14C) CO3-2 9.59079e-014 8.1562 pmc - R(13C) CH4(aq) 1.10658e-002 -10.234 permil - R(14C) CH4(aq) 9.45318e-014 8.0392 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11842e-002 0.35394 permil - R(14C) Calcite 9.65651e-014 8.2121 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7176e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.199e-011 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.600e-016 5.584e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.067 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.221e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.054e-018 - CH4 1.054e-018 1.056e-018 -17.977 -17.976 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.035e-013 - H2 1.017e-013 1.019e-013 -12.993 -12.992 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.399 -66.398 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.798 -68.797 0.001 (0) -[13C](-4) 1.166e-020 - [13C]H4 1.166e-020 1.168e-020 -19.933 -19.933 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.963e-032 - [14C]H4 9.963e-032 9.979e-032 -31.002 -31.001 0.001 (0) -[14C](4) 5.600e-016 - H[14C]O3- 4.524e-016 4.139e-016 -15.344 -15.383 -0.039 (0) - [14C]O2 9.414e-017 9.429e-017 -16.026 -16.026 0.001 (0) - CaH[14C]O3+ 9.553e-018 8.763e-018 -17.020 -17.057 -0.037 (0) - H[14C][18O]O2- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) - H[14C]O[18O]O- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) - H[14C]O2[18O]- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) - Ca[14C]O3 5.237e-019 5.246e-019 -18.281 -18.280 0.001 (0) - [14C]O[18O] 3.914e-019 3.921e-019 -18.407 -18.407 0.001 (0) - [14C]O3-2 2.687e-019 1.882e-019 -18.571 -18.725 -0.155 (0) - CaH[14C]O2[18O]+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) - CaH[14C][18O]O2+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) - CaH[14C]O[18O]O+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) - Ca[14C]O2[18O] 3.135e-021 3.140e-021 -20.504 -20.503 0.001 (0) - H[14C][18O]2O- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) - H[14C][18O]O[18O]- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) - H[14C]O[18O]2- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) - [14C]O2[18O]-2 1.608e-021 1.127e-021 -20.794 -20.948 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.798 -68.797 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.799 -71.798 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.07 -19.93 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -28.14 -31.00 -2.86 [14C]H4 - [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 - [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -69.51 -71.80 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.09 -12.93 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.12 -17.98 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.84 -12.99 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.51 -66.40 -2.89 O2 - O[18O](g) -66.21 -69.10 -2.89 O[18O] - - -Reaction step 79. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 79 3.9500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.71e-002 - Calcite 3.64e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.24e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.60e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.15e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.07e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.51e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.15e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.52e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.48e-015 6.47e-018 9.38e-014 - Ca[14C]O2[18O](s) 2.14e-017 3.98e-020 5.78e-016 - Ca[14C]O[18O]2(s) 4.39e-020 8.18e-023 1.19e-018 - Ca[14C][18O]3(s) 3.01e-023 5.59e-026 8.11e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9853 permil - R(13C) 1.11458e-002 -3.08 permil - R(14C) 9.47829e-014 8.0605 pmc - R(18O) H2O(l) 1.99520e-003 -4.9868 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10660e-002 -10.215 permil - R(14C) CO2(aq) 9.34301e-014 7.9455 pmc - R(18O) CO2(aq) 2.07917e-003 36.887 permil - R(18O) HCO3- 1.99520e-003 -4.9868 permil - R(13C) HCO3- 1.11623e-002 -1.6035 permil - R(14C) HCO3- 9.50628e-014 8.0843 pmc - R(18O) CO3-2 1.99520e-003 -4.9868 permil - R(13C) CO3-2 1.11463e-002 -3.0363 permil - R(14C) CO3-2 9.47902e-014 8.0612 pmc - R(13C) CH4(aq) 1.10660e-002 -10.215 permil - R(14C) CH4(aq) 9.34301e-014 7.9455 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11844e-002 0.37395 permil - R(14C) Calcite 9.54398e-014 8.1164 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5075e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.535e-016 5.519e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.080 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.220e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.350e-018 - CH4 1.350e-018 1.352e-018 -17.870 -17.869 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.164e-013 - H2 1.082e-013 1.084e-013 -12.966 -12.965 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.453 -66.452 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.852 -68.851 0.001 (0) -[13C](-4) 1.494e-020 - [13C]H4 1.494e-020 1.497e-020 -19.826 -19.825 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.261e-031 - [14C]H4 1.261e-031 1.264e-031 -30.899 -30.898 0.001 (0) -[14C](4) 5.535e-016 - H[14C]O3- 4.471e-016 4.091e-016 -15.350 -15.388 -0.039 (0) - [14C]O2 9.304e-017 9.319e-017 -16.031 -16.031 0.001 (0) - CaH[14C]O3+ 9.442e-018 8.661e-018 -17.025 -17.062 -0.037 (0) - H[14C][18O]O2- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) - H[14C]O[18O]O- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) - H[14C]O2[18O]- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) - Ca[14C]O3 5.176e-019 5.185e-019 -18.286 -18.285 0.001 (0) - [14C]O[18O] 3.869e-019 3.875e-019 -18.412 -18.412 0.001 (0) - [14C]O3-2 2.655e-019 1.860e-019 -18.576 -18.730 -0.155 (0) - CaH[14C]O2[18O]+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) - CaH[14C][18O]O2+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) - CaH[14C]O[18O]O+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) - Ca[14C]O2[18O] 3.098e-021 3.103e-021 -20.509 -20.508 0.001 (0) - H[14C][18O]O[18O]- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) - H[14C]O[18O]2- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) - H[14C][18O]2O- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) - [14C]O2[18O]-2 1.589e-021 1.113e-021 -20.799 -20.953 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.852 -68.851 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.853 -71.852 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.96 -19.82 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -28.04 -30.90 -2.86 [14C]H4 - [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 - [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -69.56 -71.85 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.09 -12.94 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.01 -17.87 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.81 -12.96 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.56 -66.45 -2.89 O2 - O[18O](g) -66.26 -69.15 -2.89 O[18O] - - -Reaction step 80. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 80 4.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.76e-002 - Calcite 3.69e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.27e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.67e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.19e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.13e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.54e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.22e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.57e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.48e-015 6.32e-018 9.27e-014 - Ca[14C]O2[18O](s) 2.14e-017 3.89e-020 5.71e-016 - Ca[14C]O[18O]2(s) 4.40e-020 7.99e-023 1.17e-018 - Ca[14C][18O]3(s) 3.01e-023 5.47e-026 8.02e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9851 permil - R(13C) 1.11460e-002 -3.0605 permil - R(14C) 9.36910e-014 7.9677 pmc - R(18O) H2O(l) 1.99520e-003 -4.9867 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10662e-002 -10.195 permil - R(14C) CO2(aq) 9.23538e-014 7.854 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9867 permil - R(13C) HCO3- 1.11625e-002 -1.584 permil - R(14C) HCO3- 9.39677e-014 7.9912 pmc - R(18O) CO3-2 1.99520e-003 -4.9867 permil - R(13C) CO3-2 1.11465e-002 -3.0168 permil - R(14C) CO3-2 9.36982e-014 7.9683 pmc - R(13C) CH4(aq) 1.10662e-002 -10.195 permil - R(14C) CH4(aq) 9.23538e-014 7.854 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11846e-002 0.3935 permil - R(14C) Calcite 9.43404e-014 8.0229 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7102e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.471e-016 5.455e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -2.090 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.219e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.618e-018 - CH4 1.618e-018 1.621e-018 -17.791 -17.790 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.265e-013 - H2 1.132e-013 1.134e-013 -12.946 -12.945 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.492 -66.491 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.891 -68.890 0.001 (0) -[13C](-4) 1.791e-020 - [13C]H4 1.791e-020 1.794e-020 -19.747 -19.746 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.495e-031 - [14C]H4 1.495e-031 1.497e-031 -30.825 -30.825 0.001 (0) -[14C](4) 5.471e-016 - H[14C]O3- 4.420e-016 4.044e-016 -15.355 -15.393 -0.039 (0) - [14C]O2 9.197e-017 9.212e-017 -16.036 -16.036 0.001 (0) - CaH[14C]O3+ 9.333e-018 8.562e-018 -17.030 -17.067 -0.037 (0) - H[14C][18O]O2- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) - H[14C]O[18O]O- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) - H[14C]O2[18O]- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) - Ca[14C]O3 5.116e-019 5.125e-019 -18.291 -18.290 0.001 (0) - [14C]O[18O] 3.824e-019 3.831e-019 -18.417 -18.417 0.001 (0) - [14C]O3-2 2.625e-019 1.839e-019 -18.581 -18.735 -0.155 (0) - CaH[14C]O2[18O]+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) - CaH[14C][18O]O2+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) - CaH[14C]O[18O]O+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) - Ca[14C]O2[18O] 3.063e-021 3.068e-021 -20.514 -20.513 0.001 (0) - H[14C]O[18O]2- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) - H[14C][18O]2O- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) - H[14C][18O]O[18O]- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) - [14C]O2[18O]-2 1.571e-021 1.101e-021 -20.804 -20.958 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.891 -68.890 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.892 -71.891 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.89 -19.75 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -27.96 -30.82 -2.86 [14C]H4 - [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 - [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -69.60 -71.89 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.10 -12.94 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.93 -17.79 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.80 -12.95 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.60 -66.49 -2.89 O2 - O[18O](g) -66.30 -69.19 -2.89 O[18O] - - -Reaction step 81. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 81 4.0500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.81e-002 - Calcite 3.74e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.30e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.73e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.23e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.18e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.58e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.29e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.62e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.49e-015 6.17e-018 9.17e-014 - Ca[14C]O2[18O](s) 2.15e-017 3.80e-020 5.64e-016 - Ca[14C]O[18O]2(s) 4.41e-020 7.81e-023 1.16e-018 - Ca[14C][18O]3(s) 3.02e-023 5.34e-026 7.93e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.985 permil - R(13C) 1.11462e-002 -3.0415 permil - R(14C) 9.26240e-014 7.8769 pmc - R(18O) H2O(l) 1.99520e-003 -4.9865 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.021 permil - R(13C) CO2(aq) 1.10664e-002 -10.176 permil - R(14C) CO2(aq) 9.13021e-014 7.7645 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9865 permil - R(13C) HCO3- 1.11627e-002 -1.565 permil - R(14C) HCO3- 9.28976e-014 7.9002 pmc - R(18O) CO3-2 1.99520e-003 -4.9865 permil - R(13C) CO3-2 1.11467e-002 -2.9978 permil - R(14C) CO3-2 9.26312e-014 7.8776 pmc - R(13C) CH4(aq) 1.10664e-002 -10.176 permil - R(14C) CH4(aq) 9.13021e-014 7.7645 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11848e-002 0.4126 permil - R(14C) Calcite 9.32660e-014 7.9315 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6253e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.409e-016 5.393e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.980 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.146e-019 - CH4 2.146e-019 2.150e-019 -18.668 -18.668 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.367e-013 - H2 6.834e-014 6.845e-014 -13.165 -13.165 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -66.053 -66.052 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.452 -68.451 0.001 (0) -[13C](-4) 2.375e-021 - [13C]H4 2.375e-021 2.379e-021 -20.624 -20.624 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.960e-032 - [14C]H4 1.960e-032 1.963e-032 -31.708 -31.707 0.001 (0) -[14C](4) 5.409e-016 - H[14C]O3- 4.369e-016 3.997e-016 -15.360 -15.398 -0.039 (0) - [14C]O2 9.092e-017 9.107e-017 -16.041 -16.041 0.001 (0) - CaH[14C]O3+ 9.227e-018 8.464e-018 -17.035 -17.072 -0.037 (0) - H[14C][18O]O2- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) - H[14C]O[18O]O- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) - H[14C]O2[18O]- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) - Ca[14C]O3 5.058e-019 5.067e-019 -18.296 -18.295 0.001 (0) - [14C]O[18O] 3.781e-019 3.787e-019 -18.422 -18.422 0.001 (0) - [14C]O3-2 2.595e-019 1.818e-019 -18.586 -18.740 -0.155 (0) - CaH[14C]O2[18O]+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) - CaH[14C][18O]O2+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) - CaH[14C]O[18O]O+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) - Ca[14C]O2[18O] 3.028e-021 3.033e-021 -20.519 -20.518 0.001 (0) - H[14C][18O]2O- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) - H[14C][18O]O[18O]- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) - H[14C]O[18O]2- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) - [14C]O2[18O]-2 1.553e-021 1.088e-021 -20.809 -20.963 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.452 -68.451 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.453 -71.453 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.76 -20.62 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -28.85 -31.71 -2.86 [14C]H4 - [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 - [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -69.16 -71.45 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.10 -12.95 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.81 -18.67 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.01 -13.16 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.16 -66.05 -2.89 O2 - O[18O](g) -65.86 -68.75 -2.89 O[18O] - - -Reaction step 82. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 82 4.1000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.86e-002 - Calcite 3.79e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.33e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.79e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.28e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.24e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.61e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.36e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.67e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.49e-015 6.04e-018 9.06e-014 - Ca[14C]O2[18O](s) 2.15e-017 3.72e-020 5.58e-016 - Ca[14C]O[18O]2(s) 4.42e-020 7.63e-023 1.15e-018 - Ca[14C][18O]3(s) 3.02e-023 5.22e-026 7.84e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9849 permil - R(13C) 1.11464e-002 -3.0229 permil - R(14C) 9.15811e-014 7.7882 pmc - R(18O) H2O(l) 1.99520e-003 -4.9864 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10666e-002 -10.158 permil - R(14C) CO2(aq) 9.02740e-014 7.6771 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9864 permil - R(13C) HCO3- 1.11629e-002 -1.5463 permil - R(14C) HCO3- 9.18516e-014 7.8113 pmc - R(18O) CO3-2 1.99520e-003 -4.9864 permil - R(13C) CO3-2 1.11469e-002 -2.9792 permil - R(14C) CO3-2 9.15881e-014 7.7888 pmc - R(13C) CH4(aq) 1.10666e-002 -10.158 permil - R(14C) CH4(aq) 9.02740e-014 7.6771 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11850e-002 0.43128 permil - R(14C) Calcite 9.22158e-014 7.8422 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6521e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.348e-016 5.333e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.896 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.540e-020 - CH4 4.540e-020 4.548e-020 -19.343 -19.342 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.269e-014 - H2 4.635e-014 4.642e-014 -13.334 -13.333 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.716 -65.715 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.115 -68.114 0.001 (0) -[13C](-4) 5.025e-022 - [13C]H4 5.025e-022 5.033e-022 -21.299 -21.298 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.099e-033 - [14C]H4 4.099e-033 4.105e-033 -32.387 -32.387 0.001 (0) -[14C](4) 5.348e-016 - H[14C]O3- 4.320e-016 3.952e-016 -15.364 -15.403 -0.039 (0) - [14C]O2 8.990e-017 9.004e-017 -16.046 -16.046 0.001 (0) - CaH[14C]O3+ 9.123e-018 8.369e-018 -17.040 -17.077 -0.037 (0) - H[14C][18O]O2- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) - H[14C]O[18O]O- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) - H[14C]O2[18O]- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) - Ca[14C]O3 5.001e-019 5.009e-019 -18.301 -18.300 0.001 (0) - [14C]O[18O] 3.738e-019 3.744e-019 -18.427 -18.427 0.001 (0) - [14C]O3-2 2.566e-019 1.797e-019 -18.591 -18.745 -0.155 (0) - CaH[14C]O2[18O]+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) - CaH[14C][18O]O2+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) - CaH[14C]O[18O]O+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) - Ca[14C]O2[18O] 2.994e-021 2.998e-021 -20.524 -20.523 0.001 (0) - H[14C][18O]O[18O]- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) - H[14C]O[18O]2- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) - H[14C][18O]2O- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) - [14C]O2[18O]-2 1.536e-021 1.076e-021 -20.814 -20.968 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.115 -68.114 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.116 -71.115 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.44 -21.30 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -29.53 -32.39 -2.86 [14C]H4 - [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 - [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -68.82 -71.12 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.11 -12.95 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.48 -19.34 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.18 -13.33 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.82 -65.72 -2.89 O2 - O[18O](g) -65.52 -68.42 -2.89 O[18O] - - -Reaction step 83. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 83 4.1500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.91e-002 - Calcite 3.84e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.36e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.85e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.32e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.29e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.64e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.43e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.71e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.50e-015 5.90e-018 8.96e-014 - Ca[14C]O2[18O](s) 2.16e-017 3.63e-020 5.52e-016 - Ca[14C]O[18O]2(s) 4.42e-020 7.46e-023 1.13e-018 - Ca[14C][18O]3(s) 3.03e-023 5.11e-026 7.75e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9847 permil - R(13C) 1.11466e-002 -3.0047 permil - R(14C) 9.05613e-014 7.7015 pmc - R(18O) H2O(l) 1.99520e-003 -4.9862 permil - R(18O) OH- 1.92123e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10668e-002 -10.14 permil - R(14C) CO2(aq) 8.92688e-014 7.5916 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9862 permil - R(13C) HCO3- 1.11631e-002 -1.5281 permil - R(14C) HCO3- 9.08288e-014 7.7243 pmc - R(18O) CO3-2 1.99520e-003 -4.9862 permil - R(13C) CO3-2 1.11471e-002 -2.961 permil - R(14C) CO3-2 9.05683e-014 7.7021 pmc - R(13C) CH4(aq) 1.10668e-002 -10.14 permil - R(14C) CH4(aq) 8.92688e-014 7.5916 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11852e-002 0.44954 permil - R(14C) Calcite 9.11890e-014 7.7549 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.575e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.509e-005 6.490e-005 - [14C] 5.289e-016 5.273e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.872 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.935e-020 - CH4 2.935e-020 2.940e-020 -19.532 -19.532 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.311e-014 - H2 4.156e-014 4.162e-014 -13.381 -13.381 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.621 -65.620 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -68.020 -68.019 0.001 (0) -[13C](-4) 3.248e-022 - [13C]H4 3.248e-022 3.253e-022 -21.488 -21.488 0.001 (0) -[13C](4) 6.509e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.187e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.620e-033 - [14C]H4 2.620e-033 2.624e-033 -32.582 -32.581 0.001 (0) -[14C](4) 5.289e-016 - H[14C]O3- 4.272e-016 3.908e-016 -15.369 -15.408 -0.039 (0) - [14C]O2 8.889e-017 8.904e-017 -16.051 -16.050 0.001 (0) - CaH[14C]O3+ 9.021e-018 8.276e-018 -17.045 -17.082 -0.037 (0) - H[14C][18O]O2- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) - H[14C]O[18O]O- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) - H[14C]O2[18O]- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) - Ca[14C]O3 4.946e-019 4.954e-019 -18.306 -18.305 0.001 (0) - [14C]O[18O] 3.697e-019 3.703e-019 -18.432 -18.431 0.001 (0) - [14C]O3-2 2.537e-019 1.777e-019 -18.596 -18.750 -0.155 (0) - CaH[14C]O2[18O]+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) - CaH[14C][18O]O2+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) - CaH[14C]O[18O]O+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) - Ca[14C]O2[18O] 2.960e-021 2.965e-021 -20.529 -20.528 0.001 (0) - H[14C]O[18O]2- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) - H[14C][18O]2O- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) - H[14C][18O]O[18O]- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) - [14C]O2[18O]-2 1.519e-021 1.064e-021 -20.819 -20.973 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -68.020 -68.019 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -71.021 -71.020 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.63 -21.49 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -29.72 -32.58 -2.86 [14C]H4 - [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 - [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -68.73 -71.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.11 -12.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.67 -19.53 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.23 -13.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.73 -65.62 -2.89 O2 - O[18O](g) -65.43 -68.32 -2.89 O[18O] - - -Reaction step 84. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 84 4.2000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 3.96e-002 - Calcite 3.89e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.39e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.91e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.36e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.35e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.68e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.50e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.76e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.51e-015 5.77e-018 8.86e-014 - Ca[14C]O2[18O](s) 2.16e-017 3.55e-020 5.46e-016 - Ca[14C]O[18O]2(s) 4.43e-020 7.30e-023 1.12e-018 - Ca[14C][18O]3(s) 3.03e-023 4.99e-026 7.67e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99520e-003 -4.9846 permil - R(13C) 1.11468e-002 -2.9869 permil - R(14C) 8.95640e-014 7.6167 pmc - R(18O) H2O(l) 1.99520e-003 -4.9861 permil - R(18O) OH- 1.92124e-003 -41.874 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10670e-002 -10.122 permil - R(14C) CO2(aq) 8.82858e-014 7.508 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9861 permil - R(13C) HCO3- 1.11633e-002 -1.5103 permil - R(14C) HCO3- 8.98286e-014 7.6392 pmc - R(18O) CO3-2 1.99520e-003 -4.9861 permil - R(13C) CO3-2 1.11473e-002 -2.9432 permil - R(14C) CO3-2 8.95709e-014 7.6173 pmc - R(13C) CH4(aq) 1.10670e-002 -10.122 permil - R(14C) CH4(aq) 8.82858e-014 7.508 pmc - R(18O) Calcite 2.05264e-003 23.66 permil - R(13C) Calcite 1.11854e-002 0.4674 permil - R(14C) Calcite 9.01848e-014 7.6695 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.791e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-013 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6209e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.230e-016 5.215e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.830 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.332e-020 - CH4 1.332e-020 1.334e-020 -19.875 -19.875 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 6.822e-014 - H2 3.411e-014 3.416e-014 -13.467 -13.466 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.450 -65.449 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.849 -67.848 0.001 (0) -[13C](-4) 1.474e-022 - [13C]H4 1.474e-022 1.477e-022 -21.831 -21.831 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.187e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.176e-033 - [14C]H4 1.176e-033 1.178e-033 -32.930 -32.929 0.001 (0) -[14C](4) 5.230e-016 - H[14C]O3- 4.225e-016 3.865e-016 -15.374 -15.413 -0.039 (0) - [14C]O2 8.792e-017 8.806e-017 -16.056 -16.055 0.001 (0) - CaH[14C]O3+ 8.922e-018 8.184e-018 -17.050 -17.087 -0.037 (0) - H[14C][18O]O2- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) - H[14C]O[18O]O- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) - H[14C]O2[18O]- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) - Ca[14C]O3 4.891e-019 4.899e-019 -18.311 -18.310 0.001 (0) - [14C]O[18O] 3.656e-019 3.662e-019 -18.437 -18.436 0.001 (0) - [14C]O3-2 2.509e-019 1.758e-019 -18.600 -18.755 -0.155 (0) - CaH[14C]O2[18O]+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) - CaH[14C][18O]O2+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) - CaH[14C]O[18O]O+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) - Ca[14C]O2[18O] 2.928e-021 2.932e-021 -20.533 -20.533 0.001 (0) - H[14C][18O]2O- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) - H[14C][18O]O[18O]- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) - H[14C]O[18O]2- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) - [14C]O2[18O]-2 1.502e-021 1.052e-021 -20.823 -20.978 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.849 -67.848 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.850 -70.849 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.97 -21.83 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -30.07 -32.93 -2.86 [14C]H4 - [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 - [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -68.56 -70.85 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.96 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.01 -19.87 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.32 -13.47 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.56 -65.45 -2.89 O2 - O[18O](g) -65.26 -68.15 -2.89 O[18O] - - -Reaction step 85. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 85 4.2500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.01e-002 - Calcite 3.94e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.42e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 4.98e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.40e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.40e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.71e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.57e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.81e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.51e-015 5.65e-018 8.77e-014 - Ca[14C]O2[18O](s) 2.16e-017 3.48e-020 5.40e-016 - Ca[14C]O[18O]2(s) 4.44e-020 7.14e-023 1.11e-018 - Ca[14C][18O]3(s) 3.04e-023 4.88e-026 7.58e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9844 permil - R(13C) 1.11470e-002 -2.9695 permil - R(14C) 8.85885e-014 7.5338 pmc - R(18O) H2O(l) 1.99520e-003 -4.986 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10672e-002 -10.105 permil - R(14C) CO2(aq) 8.73241e-014 7.4262 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.986 permil - R(13C) HCO3- 1.11635e-002 -1.4928 permil - R(14C) HCO3- 8.88501e-014 7.556 pmc - R(18O) CO3-2 1.99520e-003 -4.986 permil - R(13C) CO3-2 1.11475e-002 -2.9258 permil - R(14C) CO3-2 8.85953e-014 7.5343 pmc - R(13C) CH4(aq) 1.10672e-002 -10.105 permil - R(14C) CH4(aq) 8.73241e-014 7.4262 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.11856e-002 0.48487 permil - R(14C) Calcite 8.92025e-014 7.586 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6048e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-013 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.173e-016 5.158e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.861 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.219e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.394e-020 - CH4 2.394e-020 2.398e-020 -19.621 -19.620 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 7.899e-014 - H2 3.949e-014 3.956e-014 -13.403 -13.403 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -65.577 -65.576 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.976 -67.975 0.001 (0) -[13C](-4) 2.650e-022 - [13C]H4 2.650e-022 2.654e-022 -21.577 -21.576 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.091e-033 - [14C]H4 2.091e-033 2.094e-033 -32.680 -32.679 0.001 (0) -[14C](4) 5.173e-016 - H[14C]O3- 4.179e-016 3.823e-016 -15.379 -15.418 -0.039 (0) - [14C]O2 8.696e-017 8.710e-017 -16.061 -16.060 0.001 (0) - CaH[14C]O3+ 8.825e-018 8.095e-018 -17.054 -17.092 -0.037 (0) - H[14C][18O]O2- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) - H[14C]O[18O]O- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) - H[14C]O2[18O]- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) - Ca[14C]O3 4.838e-019 4.846e-019 -18.315 -18.315 0.001 (0) - [14C]O[18O] 3.616e-019 3.622e-019 -18.442 -18.441 0.001 (0) - [14C]O3-2 2.482e-019 1.739e-019 -18.605 -18.760 -0.155 (0) - CaH[14C]O2[18O]+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - CaH[14C][18O]O2+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - CaH[14C]O[18O]O+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) - Ca[14C]O2[18O] 2.896e-021 2.900e-021 -20.538 -20.538 0.001 (0) - H[14C][18O]O[18O]- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - H[14C]O[18O]2- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - H[14C][18O]2O- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) - [14C]O2[18O]-2 1.485e-021 1.041e-021 -20.828 -20.983 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.976 -67.975 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.977 -70.976 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.72 -21.58 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -29.82 -32.68 -2.86 [14C]H4 - [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 - [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -68.69 -70.98 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.76 -19.62 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.25 -13.40 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.68 -65.58 -2.89 O2 - O[18O](g) -65.38 -68.28 -2.89 O[18O] - - -Reaction step 86. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 86 4.3000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.06e-002 - Calcite 3.99e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.45e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.04e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.45e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.46e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.75e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.64e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.86e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.52e-015 5.52e-018 8.67e-014 - Ca[14C]O2[18O](s) 2.17e-017 3.40e-020 5.34e-016 - Ca[14C]O[18O]2(s) 4.45e-020 6.98e-023 1.10e-018 - Ca[14C][18O]3(s) 3.04e-023 4.78e-026 7.50e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9843 permil - R(13C) 1.11472e-002 -2.9524 permil - R(14C) 8.76340e-014 7.4526 pmc - R(18O) H2O(l) 1.99520e-003 -4.9858 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10674e-002 -10.088 permil - R(14C) CO2(aq) 8.63832e-014 7.3462 pmc - R(18O) CO2(aq) 2.07917e-003 36.888 permil - R(18O) HCO3- 1.99520e-003 -4.9858 permil - R(13C) HCO3- 1.11637e-002 -1.4758 permil - R(14C) HCO3- 8.78928e-014 7.4746 pmc - R(18O) CO3-2 1.99520e-003 -4.9858 permil - R(13C) CO3-2 1.11477e-002 -2.9087 permil - R(14C) CO3-2 8.76407e-014 7.4532 pmc - R(13C) CH4(aq) 1.10674e-002 -10.088 permil - R(14C) CH4(aq) 8.63832e-014 7.3462 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.11858e-002 0.50196 permil - R(14C) Calcite 8.82413e-014 7.5042 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.6621e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.118e-016 5.103e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.669 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 6.880e-022 - CH4 6.880e-022 6.891e-022 -21.162 -21.162 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.252e-014 - H2 1.626e-014 1.629e-014 -13.789 -13.788 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.806 -64.805 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -67.205 -67.204 0.001 (0) -[13C](-4) 7.614e-024 - [13C]H4 7.614e-024 7.627e-024 -23.118 -23.118 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 5.943e-035 - [14C]H4 5.943e-035 5.953e-035 -34.226 -34.225 0.001 (0) -[14C](4) 5.118e-016 - H[14C]O3- 4.134e-016 3.782e-016 -15.384 -15.422 -0.039 (0) - [14C]O2 8.602e-017 8.616e-017 -16.065 -16.065 0.001 (0) - CaH[14C]O3+ 8.730e-018 8.008e-018 -17.059 -17.096 -0.037 (0) - H[14C][18O]O2- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) - H[14C]O[18O]O- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) - H[14C]O2[18O]- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) - Ca[14C]O3 4.786e-019 4.794e-019 -18.320 -18.319 0.001 (0) - [14C]O[18O] 3.577e-019 3.583e-019 -18.446 -18.446 0.001 (0) - [14C]O3-2 2.455e-019 1.720e-019 -18.610 -18.765 -0.155 (0) - CaH[14C]O2[18O]+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) - CaH[14C][18O]O2+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) - CaH[14C]O[18O]O+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) - Ca[14C]O2[18O] 2.865e-021 2.869e-021 -20.543 -20.542 0.001 (0) - H[14C]O[18O]2- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) - H[14C][18O]2O- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) - H[14C][18O]O[18O]- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) - [14C]O2[18O]-2 1.469e-021 1.029e-021 -20.833 -20.987 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -67.205 -67.204 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -70.206 -70.205 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.26 -23.12 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -31.37 -34.23 -2.86 [14C]H4 - [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 - [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -67.92 -70.21 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.30 -21.16 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.64 -13.79 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.91 -64.81 -2.89 O2 - O[18O](g) -64.61 -67.51 -2.89 O[18O] - - -Reaction step 87. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 87 4.3500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.11e-002 - Calcite 4.04e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.48e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.10e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.49e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.51e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.78e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.71e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.90e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.52e-015 5.41e-018 8.58e-014 - Ca[14C]O2[18O](s) 2.17e-017 3.33e-020 5.28e-016 - Ca[14C]O[18O]2(s) 4.45e-020 6.83e-023 1.08e-018 - Ca[14C][18O]3(s) 3.05e-023 4.68e-026 7.42e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9842 permil - R(13C) 1.11474e-002 -2.9358 permil - R(14C) 8.66998e-014 7.3731 pmc - R(18O) H2O(l) 1.99520e-003 -4.9857 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(13C) CO2(aq) 1.10676e-002 -10.071 permil - R(14C) CO2(aq) 8.54624e-014 7.2679 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9857 permil - R(13C) HCO3- 1.11639e-002 -1.4591 permil - R(14C) HCO3- 8.69559e-014 7.3949 pmc - R(18O) CO3-2 1.99520e-003 -4.9857 permil - R(13C) CO3-2 1.11479e-002 -2.8921 permil - R(14C) CO3-2 8.67065e-014 7.3737 pmc - R(13C) CH4(aq) 1.10676e-002 -10.071 permil - R(14C) CH4(aq) 8.54624e-014 7.2679 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.11860e-002 0.51869 permil - R(14C) Calcite 8.73007e-014 7.4242 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7017e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.088e-011 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.063e-016 5.048e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.102 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.217e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 2.007e-026 - CH4 2.007e-026 2.010e-026 -25.698 -25.697 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 2.390e-015 - H2 1.195e-015 1.197e-015 -14.923 -14.922 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.539 -62.538 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -64.938 -64.937 0.001 (0) -[13C](-4) 2.221e-028 - [13C]H4 2.221e-028 2.224e-028 -27.653 -27.653 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.715e-039 - [14C]H4 1.715e-039 1.718e-039 -38.766 -38.765 0.001 (0) -[14C](4) 5.063e-016 - H[14C]O3- 4.090e-016 3.742e-016 -15.388 -15.427 -0.039 (0) - [14C]O2 8.510e-017 8.524e-017 -16.070 -16.069 0.001 (0) - CaH[14C]O3+ 8.637e-018 7.923e-018 -17.064 -17.101 -0.037 (0) - H[14C][18O]O2- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) - H[14C]O[18O]O- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) - H[14C]O2[18O]- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) - Ca[14C]O3 4.735e-019 4.742e-019 -18.325 -18.324 0.001 (0) - [14C]O[18O] 3.539e-019 3.545e-019 -18.451 -18.450 0.001 (0) - [14C]O3-2 2.429e-019 1.701e-019 -18.615 -18.769 -0.155 (0) - CaH[14C]O2[18O]+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) - CaH[14C][18O]O2+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) - CaH[14C]O[18O]O+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) - Ca[14C]O2[18O] 2.834e-021 2.839e-021 -20.548 -20.547 0.001 (0) - H[14C][18O]2O- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) - H[14C][18O]O[18O]- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) - H[14C]O[18O]2- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) - [14C]O2[18O]-2 1.454e-021 1.018e-021 -20.837 -20.992 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -64.938 -64.937 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -67.939 -67.938 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -24.79 -27.65 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -35.91 -38.77 -2.86 [14C]H4 - [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 - [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -65.65 -67.94 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.13 -12.97 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.28 -7.57 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.07 -4.87 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -22.84 -25.70 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.77 -14.92 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -59.65 -62.54 -2.89 O2 - O[18O](g) -62.35 -65.24 -2.89 O[18O] - - -Reaction step 88. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 88 4.4000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.16e-002 - Calcite 4.08e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.52e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.16e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.53e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.57e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.81e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.78e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 3.95e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.53e-015 5.29e-018 8.49e-014 - Ca[14C]O2[18O](s) 2.17e-017 3.26e-020 5.23e-016 - Ca[14C]O[18O]2(s) 4.46e-020 6.69e-023 1.07e-018 - Ca[14C][18O]3(s) 3.05e-023 4.58e-026 7.34e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.984 permil - R(13C) 1.11476e-002 -2.9195 permil - R(14C) 8.57853e-014 7.2954 pmc - R(18O) H2O(l) 1.99520e-003 -4.9856 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.022 permil - R(18O) O2(aq) 1.99520e-003 -4.9856 permil - R(13C) CO2(aq) 1.10678e-002 -10.055 permil - R(14C) CO2(aq) 8.45609e-014 7.1912 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9856 permil - R(13C) HCO3- 1.11641e-002 -1.4427 permil - R(14C) HCO3- 8.60387e-014 7.3169 pmc - R(18O) CO3-2 1.99520e-003 -4.9856 permil - R(13C) CO3-2 1.11480e-002 -2.8758 permil - R(14C) CO3-2 8.57919e-014 7.2959 pmc - R(18O) Calcite 2.05264e-003 23.661 permil - R(13C) Calcite 1.11862e-002 0.53506 permil - R(14C) Calcite 8.63798e-014 7.3459 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 5.010e-016 4.995e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.024 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.707 -122.706 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.337e-039 - H2 6.684e-040 6.695e-040 -39.175 -39.174 0.001 (0) -O(0) 1.857e-014 - O2 9.247e-015 9.262e-015 -14.034 -14.033 0.001 (0) - O[18O] 3.690e-017 3.696e-017 -16.433 -16.432 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.663 -124.662 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.780 -135.779 0.001 (0) -[14C](4) 5.010e-016 - H[14C]O3- 4.047e-016 3.702e-016 -15.393 -15.432 -0.039 (0) - [14C]O2 8.421e-017 8.434e-017 -16.075 -16.074 0.001 (0) - CaH[14C]O3+ 8.546e-018 7.839e-018 -17.068 -17.106 -0.037 (0) - H[14C][18O]O2- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) - H[14C]O[18O]O- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) - H[14C]O2[18O]- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) - Ca[14C]O3 4.685e-019 4.692e-019 -18.329 -18.329 0.001 (0) - [14C]O[18O] 3.502e-019 3.507e-019 -18.456 -18.455 0.001 (0) - [14C]O3-2 2.403e-019 1.684e-019 -18.619 -18.774 -0.155 (0) - CaH[14C]O2[18O]+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) - CaH[14C][18O]O2+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) - CaH[14C]O[18O]O+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) - Ca[14C]O2[18O] 2.804e-021 2.809e-021 -20.552 -20.551 0.001 (0) - H[14C][18O]O[18O]- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) - H[14C]O[18O]2- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) - H[14C][18O]2O- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) - [14C]O2[18O]-2 1.438e-021 1.008e-021 -20.842 -20.997 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 3.697e-017 - O[18O] 3.690e-017 3.696e-017 -16.433 -16.432 0.001 (0) - [18O]2 3.681e-020 3.687e-020 -19.434 -19.433 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.80 -124.66 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -132.92 -135.78 -2.86 [14C]H4 - [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 - [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -17.14 -19.43 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.13 -12.98 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.28 -7.58 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.07 -4.88 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.85 -122.71 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.02 -39.17 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.14 -14.03 -2.89 O2 - O[18O](g) -13.84 -16.73 -2.89 O[18O] - - -Reaction step 89. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 89 4.4500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.21e-002 - Calcite 4.13e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.55e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.22e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.57e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.62e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.85e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.84e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.00e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.53e-015 5.18e-018 8.40e-014 - Ca[14C]O2[18O](s) 2.18e-017 3.19e-020 5.17e-016 - Ca[14C]O[18O]2(s) 4.47e-020 6.55e-023 1.06e-018 - Ca[14C][18O]3(s) 3.06e-023 4.48e-026 7.27e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9839 permil - R(13C) 1.11477e-002 -2.9035 permil - R(14C) 8.48899e-014 7.2192 pmc - R(18O) H2O(l) 1.99520e-003 -4.9854 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9854 permil - R(13C) CO2(aq) 1.10680e-002 -10.039 permil - R(14C) CO2(aq) 8.36783e-014 7.1162 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9854 permil - R(13C) HCO3- 1.11642e-002 -1.4267 permil - R(14C) HCO3- 8.51407e-014 7.2405 pmc - R(18O) CO3-2 1.99520e-003 -4.9854 permil - R(13C) CO3-2 1.11482e-002 -2.8598 permil - R(14C) CO3-2 8.48965e-014 7.2198 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.11864e-002 0.5511 permil - R(14C) Calcite 8.54783e-014 7.2693 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2655e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6528e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.957e-016 4.943e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.989 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.218e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.421 -122.420 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.576e-039 - H2 7.879e-040 7.892e-040 -39.104 -39.103 0.001 (0) -O(0) 1.336e-014 - O2 6.655e-015 6.666e-015 -14.177 -14.176 0.001 (0) - O[18O] 2.655e-017 2.660e-017 -16.576 -16.575 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.377 -124.376 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -135.498 -135.498 0.001 (0) -[14C](4) 4.957e-016 - H[14C]O3- 4.005e-016 3.664e-016 -15.397 -15.436 -0.039 (0) - [14C]O2 8.333e-017 8.346e-017 -16.079 -16.079 0.001 (0) - CaH[14C]O3+ 8.456e-018 7.757e-018 -17.073 -17.110 -0.037 (0) - H[14C][18O]O2- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) - H[14C]O[18O]O- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) - H[14C]O2[18O]- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) - Ca[14C]O3 4.636e-019 4.643e-019 -18.334 -18.333 0.001 (0) - [14C]O[18O] 3.465e-019 3.471e-019 -18.460 -18.460 0.001 (0) - [14C]O3-2 2.378e-019 1.666e-019 -18.624 -18.778 -0.155 (0) - CaH[14C]O2[18O]+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) - CaH[14C][18O]O2+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) - CaH[14C]O[18O]O+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) - Ca[14C]O2[18O] 2.775e-021 2.779e-021 -20.557 -20.556 0.001 (0) - H[14C]O[18O]2- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) - H[14C][18O]2O- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) - H[14C][18O]O[18O]- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) - [14C]O2[18O]-2 1.423e-021 9.972e-022 -20.847 -21.001 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 2.661e-017 - O[18O] 2.655e-017 2.660e-017 -16.576 -16.575 0.001 (0) - [18O]2 2.649e-020 2.653e-020 -19.577 -19.576 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.52 -124.38 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -132.64 -135.50 -2.86 [14C]H4 - [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 - [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -17.29 -19.58 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.14 -12.98 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.29 -7.58 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.08 -4.88 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.56 -122.42 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.95 -39.10 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.28 -14.18 -2.89 O2 - O[18O](g) -13.98 -16.88 -2.89 O[18O] - - -Reaction step 90. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 90 4.5000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.26e-002 - Calcite 4.18e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.58e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.29e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.62e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.68e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.88e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.91e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.05e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.54e-015 5.07e-018 8.31e-014 - Ca[14C]O2[18O](s) 2.18e-017 3.13e-020 5.12e-016 - Ca[14C]O[18O]2(s) 4.47e-020 6.42e-023 1.05e-018 - Ca[14C][18O]3(s) 3.06e-023 4.39e-026 7.19e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9838 permil - R(13C) 1.11479e-002 -2.8878 permil - R(14C) 8.40130e-014 7.1446 pmc - R(18O) H2O(l) 1.99520e-003 -4.9853 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9853 permil - R(13C) CO2(aq) 1.10681e-002 -10.024 permil - R(14C) CO2(aq) 8.28140e-014 7.0427 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9853 permil - R(13C) HCO3- 1.11644e-002 -1.4111 permil - R(14C) HCO3- 8.42612e-014 7.1658 pmc - R(18O) CO3-2 1.99520e-003 -4.9853 permil - R(13C) CO3-2 1.11484e-002 -2.8441 permil - R(14C) CO3-2 8.40195e-014 7.1452 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.11865e-002 0.5668 permil - R(14C) Calcite 8.45953e-014 7.1942 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.645e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.906e-016 4.892e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.059 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.216e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.987 -122.986 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.138e-039 - H2 5.688e-040 5.697e-040 -39.245 -39.244 0.001 (0) -O(0) 2.564e-014 - O2 1.277e-014 1.279e-014 -13.894 -13.893 0.001 (0) - O[18O] 5.096e-017 5.104e-017 -16.293 -16.292 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.943 -124.942 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.069 -136.068 0.001 (0) -[14C](4) 4.906e-016 - H[14C]O3- 3.963e-016 3.626e-016 -15.402 -15.441 -0.039 (0) - [14C]O2 8.247e-017 8.260e-017 -16.084 -16.083 0.001 (0) - CaH[14C]O3+ 8.369e-018 7.677e-018 -17.077 -17.115 -0.037 (0) - H[14C][18O]O2- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) - H[14C]O[18O]O- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) - H[14C]O2[18O]- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) - Ca[14C]O3 4.588e-019 4.595e-019 -18.338 -18.338 0.001 (0) - [14C]O[18O] 3.429e-019 3.435e-019 -18.465 -18.464 0.001 (0) - [14C]O3-2 2.354e-019 1.649e-019 -18.628 -18.783 -0.155 (0) - CaH[14C]O2[18O]+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) - CaH[14C][18O]O2+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) - CaH[14C]O[18O]O+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) - Ca[14C]O2[18O] 2.746e-021 2.751e-021 -20.561 -20.561 0.001 (0) - H[14C][18O]2O- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) - H[14C][18O]O[18O]- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) - H[14C]O[18O]2- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) - [14C]O2[18O]-2 1.409e-021 9.869e-022 -20.851 -21.006 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 5.106e-017 - O[18O] 5.096e-017 5.104e-017 -16.293 -16.292 0.001 (0) - [18O]2 5.084e-020 5.092e-020 -19.294 -19.293 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.08 -124.94 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -133.21 -136.07 -2.86 [14C]H4 - [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 - [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -17.00 -19.29 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.14 -12.99 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.29 -7.59 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.13 -122.99 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.09 -39.24 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.00 -13.89 -2.89 O2 - O[18O](g) -13.70 -16.59 -2.89 O[18O] - - -Reaction step 91. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 91 4.5500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.31e-002 - Calcite 4.23e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.61e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.35e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.66e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.73e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.92e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 5.98e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.09e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.54e-015 4.97e-018 8.23e-014 - Ca[14C]O2[18O](s) 2.18e-017 3.06e-020 5.07e-016 - Ca[14C]O[18O]2(s) 4.48e-020 6.28e-023 1.04e-018 - Ca[14C][18O]3(s) 3.06e-023 4.30e-026 7.12e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9836 permil - R(13C) 1.11481e-002 -2.8725 permil - R(14C) 8.31541e-014 7.0716 pmc - R(18O) H2O(l) 1.99520e-003 -4.9851 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9851 permil - R(13C) CO2(aq) 1.10683e-002 -10.009 permil - R(14C) CO2(aq) 8.19673e-014 6.9707 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9851 permil - R(13C) HCO3- 1.11646e-002 -1.3957 permil - R(14C) HCO3- 8.33997e-014 7.0925 pmc - R(18O) CO3-2 1.99520e-003 -4.9851 permil - R(13C) CO3-2 1.11486e-002 -2.8288 permil - R(14C) CO3-2 8.31605e-014 7.0721 pmc - R(18O) Calcite 2.05265e-003 23.661 permil - R(13C) Calcite 1.11867e-002 0.58218 permil - R(14C) Calcite 8.37304e-014 7.1206 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2866e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5917e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.856e-016 4.842e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.106 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.217e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.360 -123.360 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 9.177e-040 - H2 4.588e-040 4.596e-040 -39.338 -39.338 0.001 (0) -O(0) 3.940e-014 - O2 1.962e-014 1.966e-014 -13.707 -13.707 0.001 (0) - O[18O] 7.831e-017 7.844e-017 -16.106 -16.105 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.316 -125.315 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.447 -136.446 0.001 (0) -[14C](4) 4.856e-016 - H[14C]O3- 3.923e-016 3.589e-016 -15.406 -15.445 -0.039 (0) - [14C]O2 8.162e-017 8.176e-017 -16.088 -16.087 0.001 (0) - CaH[14C]O3+ 8.283e-018 7.599e-018 -17.082 -17.119 -0.037 (0) - H[14C][18O]O2- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) - H[14C]O[18O]O- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) - H[14C]O2[18O]- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) - Ca[14C]O3 4.541e-019 4.548e-019 -18.343 -18.342 0.001 (0) - [14C]O[18O] 3.394e-019 3.400e-019 -18.469 -18.469 0.001 (0) - [14C]O3-2 2.329e-019 1.632e-019 -18.633 -18.787 -0.155 (0) - CaH[14C]O2[18O]+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) - CaH[14C][18O]O2+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) - CaH[14C]O[18O]O+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) - Ca[14C]O2[18O] 2.718e-021 2.723e-021 -20.566 -20.565 0.001 (0) - H[14C][18O]O[18O]- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) - H[14C]O[18O]2- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) - H[14C][18O]2O- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) - [14C]O2[18O]-2 1.394e-021 9.768e-022 -20.856 -21.010 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 7.846e-017 - O[18O] 7.831e-017 7.844e-017 -16.106 -16.105 0.001 (0) - [18O]2 7.812e-020 7.825e-020 -19.107 -19.107 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.46 -125.32 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -133.59 -136.45 -2.86 [14C]H4 - [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 - [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -16.82 -19.11 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.15 -12.99 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.30 -7.59 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.50 -123.36 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.19 -39.34 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.81 -13.71 -2.89 O2 - O[18O](g) -13.51 -16.41 -2.89 O[18O] - - -Reaction step 92. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 92 4.6000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.36e-002 - Calcite 4.28e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.64e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.41e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.70e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.79e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.95e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.05e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.14e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.55e-015 4.87e-018 8.15e-014 - Ca[14C]O2[18O](s) 2.18e-017 3.00e-020 5.02e-016 - Ca[14C]O[18O]2(s) 4.48e-020 6.16e-023 1.03e-018 - Ca[14C][18O]3(s) 3.07e-023 4.21e-026 7.05e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9835 permil - R(13C) 1.11483e-002 -2.8575 permil - R(14C) 8.23125e-014 7 pmc - R(18O) H2O(l) 1.99520e-003 -4.985 permil - R(18O) OH- 1.92124e-003 -41.873 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.985 permil - R(13C) CO2(aq) 1.10685e-002 -9.9936 permil - R(14C) CO2(aq) 8.11377e-014 6.9001 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.985 permil - R(13C) HCO3- 1.11648e-002 -1.3807 permil - R(14C) HCO3- 8.25556e-014 7.0207 pmc - R(18O) CO3-2 1.99520e-003 -4.985 permil - R(13C) CO3-2 1.11487e-002 -2.8138 permil - R(14C) CO3-2 8.23189e-014 7.0006 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11869e-002 0.59725 permil - R(14C) Calcite 8.28830e-014 7.0485 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2425e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6909e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.510e-005 6.491e-005 - [14C] 4.807e-016 4.793e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.057 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.220e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.968 -122.968 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.150e-039 - H2 5.750e-040 5.759e-040 -39.240 -39.240 0.001 (0) -O(0) 2.509e-014 - O2 1.250e-014 1.252e-014 -13.903 -13.903 0.001 (0) - O[18O] 4.986e-017 4.995e-017 -16.302 -16.302 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.924 -124.923 0.001 (0) -[13C](4) 6.510e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.059 -136.058 0.001 (0) -[14C](4) 4.807e-016 - H[14C]O3- 3.883e-016 3.552e-016 -15.411 -15.449 -0.039 (0) - [14C]O2 8.080e-017 8.093e-017 -16.093 -16.092 0.001 (0) - CaH[14C]O3+ 8.200e-018 7.522e-018 -17.086 -17.124 -0.037 (0) - H[14C][18O]O2- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) - H[14C]O[18O]O- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) - H[14C]O2[18O]- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) - Ca[14C]O3 4.495e-019 4.502e-019 -18.347 -18.347 0.001 (0) - [14C]O[18O] 3.360e-019 3.365e-019 -18.474 -18.473 0.001 (0) - [14C]O3-2 2.306e-019 1.615e-019 -18.637 -18.792 -0.155 (0) - CaH[14C]O2[18O]+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) - CaH[14C][18O]O2+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) - CaH[14C]O[18O]O+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) - Ca[14C]O2[18O] 2.691e-021 2.695e-021 -20.570 -20.569 0.001 (0) - H[14C]O[18O]2- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) - H[14C][18O]2O- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) - H[14C][18O]O[18O]- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) - [14C]O2[18O]-2 1.380e-021 9.669e-022 -20.860 -21.015 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.996e-017 - O[18O] 4.986e-017 4.995e-017 -16.302 -16.302 0.001 (0) - [18O]2 4.974e-020 4.983e-020 -19.303 -19.303 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.06 -124.92 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -133.20 -136.06 -2.86 [14C]H4 - [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 - [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -17.01 -19.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.15 -13.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.11 -122.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.09 -39.24 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.01 -13.90 -2.89 O2 - O[18O](g) -13.71 -16.60 -2.89 O[18O] - - -Reaction step 93. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 93 4.6500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.41e-002 - Calcite 4.33e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.67e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.47e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.74e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.84e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 2.98e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.12e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.19e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.55e-015 4.77e-018 8.06e-014 - Ca[14C]O2[18O](s) 2.19e-017 2.94e-020 4.97e-016 - Ca[14C]O[18O]2(s) 4.49e-020 6.03e-023 1.02e-018 - Ca[14C][18O]3(s) 3.07e-023 4.13e-026 6.97e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9833 permil - R(13C) 1.11484e-002 -2.8428 permil - R(14C) 8.14878e-014 6.9299 pmc - R(18O) H2O(l) 1.99520e-003 -4.9849 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9849 permil - R(13C) CO2(aq) 1.10686e-002 -9.979 permil - R(14C) CO2(aq) 8.03248e-014 6.831 pmc - R(18O) CO2(aq) 2.07917e-003 36.889 permil - R(18O) HCO3- 1.99520e-003 -4.9849 permil - R(13C) HCO3- 1.11649e-002 -1.3659 permil - R(14C) HCO3- 8.17285e-014 6.9504 pmc - R(18O) CO3-2 1.99520e-003 -4.9849 permil - R(13C) CO3-2 1.11489e-002 -2.7991 permil - R(14C) CO3-2 8.14941e-014 6.9304 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11870e-002 0.61202 permil - R(14C) Calcite 8.20526e-014 6.9779 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6616e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.759e-016 4.745e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.084 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.220e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.183 -123.183 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.016e-039 - H2 5.081e-040 5.089e-040 -39.294 -39.293 0.001 (0) -O(0) 3.214e-014 - O2 1.601e-014 1.603e-014 -13.796 -13.795 0.001 (0) - O[18O] 6.387e-017 6.397e-017 -16.195 -16.194 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.139 -125.138 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.278 -136.278 0.001 (0) -[14C](4) 4.759e-016 - H[14C]O3- 3.844e-016 3.517e-016 -15.415 -15.454 -0.039 (0) - [14C]O2 7.999e-017 8.012e-017 -16.097 -16.096 0.001 (0) - CaH[14C]O3+ 8.117e-018 7.446e-018 -17.091 -17.128 -0.037 (0) - H[14C][18O]O2- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) - H[14C]O[18O]O- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) - H[14C]O2[18O]- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) - Ca[14C]O3 4.450e-019 4.457e-019 -18.352 -18.351 0.001 (0) - [14C]O[18O] 3.326e-019 3.332e-019 -18.478 -18.477 0.001 (0) - [14C]O3-2 2.283e-019 1.599e-019 -18.642 -18.796 -0.155 (0) - CaH[14C]O2[18O]+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) - CaH[14C][18O]O2+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) - CaH[14C]O[18O]O+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) - Ca[14C]O2[18O] 2.664e-021 2.668e-021 -20.575 -20.574 0.001 (0) - H[14C][18O]2O- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) - H[14C][18O]O[18O]- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) - H[14C]O[18O]2- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) - [14C]O2[18O]-2 1.366e-021 9.572e-022 -20.864 -21.019 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 6.399e-017 - O[18O] 6.387e-017 6.397e-017 -16.195 -16.194 0.001 (0) - [18O]2 6.371e-020 6.382e-020 -19.196 -19.195 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 - [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 - [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -16.90 -19.20 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.32 -123.18 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.14 -39.29 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.90 -13.80 -2.89 O2 - O[18O](g) -13.60 -16.50 -2.89 O[18O] - - -Reaction step 94. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 94 4.7000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.46e-002 - Calcite 4.38e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.70e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.54e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.79e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.90e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.02e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.19e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.24e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.56e-015 4.68e-018 7.98e-014 - Ca[14C]O2[18O](s) 2.19e-017 2.88e-020 4.92e-016 - Ca[14C]O[18O]2(s) 4.50e-020 5.91e-023 1.01e-018 - Ca[14C][18O]3(s) 3.08e-023 4.05e-026 6.91e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9832 permil - R(13C) 1.11486e-002 -2.8283 permil - R(14C) 8.06795e-014 6.8612 pmc - R(18O) H2O(l) 1.99520e-003 -4.9847 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(18O) O2(aq) 1.99520e-003 -4.9847 permil - R(13C) CO2(aq) 1.10688e-002 -9.9647 permil - R(14C) CO2(aq) 7.95280e-014 6.7632 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99520e-003 -4.9847 permil - R(13C) HCO3- 1.11651e-002 -1.3515 permil - R(14C) HCO3- 8.09178e-014 6.8814 pmc - R(18O) CO3-2 1.99520e-003 -4.9847 permil - R(13C) CO3-2 1.11491e-002 -2.7846 permil - R(14C) CO3-2 8.06857e-014 6.8617 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11872e-002 0.6265 permil - R(14C) Calcite 8.12386e-014 6.9087 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6328e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.712e-016 4.698e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 10.799 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.217e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.901 -120.900 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 3.780e-039 - H2 1.890e-039 1.893e-039 -38.724 -38.723 0.001 (0) -O(0) 2.322e-015 - O2 1.156e-015 1.158e-015 -14.937 -14.936 0.001 (0) - O[18O] 4.614e-018 4.622e-018 -17.336 -17.335 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -122.857 -122.856 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -134.000 -134.000 0.001 (0) -[14C](4) 4.712e-016 - H[14C]O3- 3.806e-016 3.482e-016 -15.420 -15.458 -0.039 (0) - [14C]O2 7.919e-017 7.932e-017 -16.101 -16.101 0.001 (0) - CaH[14C]O3+ 8.037e-018 7.373e-018 -17.095 -17.132 -0.037 (0) - H[14C][18O]O2- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) - H[14C]O[18O]O- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) - H[14C]O2[18O]- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) - Ca[14C]O3 4.406e-019 4.413e-019 -18.356 -18.355 0.001 (0) - [14C]O[18O] 3.293e-019 3.299e-019 -18.482 -18.482 0.001 (0) - [14C]O3-2 2.260e-019 1.583e-019 -18.646 -18.800 -0.155 (0) - CaH[14C]O2[18O]+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) - CaH[14C][18O]O2+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) - CaH[14C]O[18O]O+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) - Ca[14C]O2[18O] 2.637e-021 2.642e-021 -20.579 -20.578 0.001 (0) - H[14C][18O]O[18O]- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) - H[14C]O[18O]2- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) - H[14C][18O]2O- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) - [14C]O2[18O]-2 1.353e-021 9.477e-022 -20.869 -21.023 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.624e-018 - O[18O] 4.614e-018 4.622e-018 -17.336 -17.335 0.001 (0) - [18O]2 4.603e-021 4.611e-021 -20.337 -20.336 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.00 -122.86 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -131.14 -134.00 -2.86 [14C]H4 - [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 - [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -18.05 -20.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.16 -13.01 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.04 -120.90 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.57 -38.72 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.04 -14.94 -2.89 O2 - O[18O](g) -14.74 -17.64 -2.89 O[18O] - - -Reaction step 95. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 95 4.7500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.51e-002 - Calcite 4.43e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.73e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.60e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.83e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 4.95e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.05e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.26e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.28e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.56e-015 4.59e-018 7.91e-014 - Ca[14C]O2[18O](s) 2.19e-017 2.82e-020 4.87e-016 - Ca[14C]O[18O]2(s) 4.50e-020 5.80e-023 9.99e-019 - Ca[14C][18O]3(s) 3.08e-023 3.97e-026 6.84e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9831 permil - R(13C) 1.11487e-002 -2.8142 permil - R(14C) 7.98870e-014 6.7938 pmc - R(18O) H2O(l) 1.99520e-003 -4.9846 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.023 permil - R(13C) CO2(aq) 1.10690e-002 -9.9506 permil - R(14C) CO2(aq) 7.87468e-014 6.6968 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99520e-003 -4.9846 permil - R(13C) HCO3- 1.11652e-002 -1.3373 permil - R(14C) HCO3- 8.01230e-014 6.8138 pmc - R(18O) CO3-2 1.99520e-003 -4.9846 permil - R(13C) CO3-2 1.11492e-002 -2.7705 permil - R(14C) CO3-2 7.98932e-014 6.7943 pmc - R(13C) CH4(aq) 1.10690e-002 -9.9506 permil - R(14C) CH4(aq) 7.87468e-014 6.6968 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11874e-002 0.64069 permil - R(14C) Calcite 8.04407e-014 6.8408 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5835e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.665e-016 4.652e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.522 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.285e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 4.575e-023 - CH4 4.575e-023 4.583e-023 -22.340 -22.339 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.651e-014 - H2 8.257e-015 8.271e-015 -14.083 -14.082 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -64.218 -64.217 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -66.617 -66.616 0.001 (0) -[13C](-4) 5.064e-025 - [13C]H4 5.064e-025 5.073e-025 -24.295 -24.295 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.804e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.603e-036 - [14C]H4 3.603e-036 3.609e-036 -35.443 -35.443 0.001 (0) -[14C](4) 4.665e-016 - H[14C]O3- 3.769e-016 3.448e-016 -15.424 -15.462 -0.039 (0) - [14C]O2 7.842e-017 7.855e-017 -16.106 -16.105 0.001 (0) - CaH[14C]O3+ 7.958e-018 7.300e-018 -17.099 -17.137 -0.037 (0) - H[14C][18O]O2- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) - H[14C]O[18O]O- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) - H[14C]O2[18O]- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) - Ca[14C]O3 4.363e-019 4.370e-019 -18.360 -18.360 0.001 (0) - [14C]O[18O] 3.261e-019 3.266e-019 -18.487 -18.486 0.001 (0) - [14C]O3-2 2.238e-019 1.568e-019 -18.650 -18.805 -0.155 (0) - CaH[14C]O2[18O]+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) - CaH[14C][18O]O2+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) - CaH[14C]O[18O]O+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) - Ca[14C]O2[18O] 2.611e-021 2.616e-021 -20.583 -20.582 0.001 (0) - H[14C]O[18O]2- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) - H[14C][18O]2O- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) - H[14C][18O]O[18O]- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) - [14C]O2[18O]-2 1.340e-021 9.384e-022 -20.873 -21.028 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -66.617 -66.616 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -69.618 -69.617 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.43 -24.29 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -32.58 -35.44 -2.86 [14C]H4 - [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 - [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -67.33 -69.62 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.48 -22.34 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.93 -14.08 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.32 -64.22 -2.89 O2 - O[18O](g) -64.02 -66.92 -2.89 O[18O] - - -Reaction step 96. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 96 4.8000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.56e-002 - Calcite 4.48e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.76e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.66e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.87e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.01e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.08e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.33e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.33e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.57e-015 4.50e-018 7.83e-014 - Ca[14C]O2[18O](s) 2.20e-017 2.77e-020 4.82e-016 - Ca[14C]O[18O]2(s) 4.51e-020 5.69e-023 9.90e-019 - Ca[14C][18O]3(s) 3.08e-023 3.89e-026 6.77e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9829 permil - R(13C) 1.11489e-002 -2.8003 permil - R(14C) 7.91099e-014 6.7277 pmc - R(18O) H2O(l) 1.99521e-003 -4.9844 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(13C) CO2(aq) 1.10691e-002 -9.9369 permil - R(14C) CO2(aq) 7.79809e-014 6.6317 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9844 permil - R(13C) HCO3- 1.11654e-002 -1.3234 permil - R(14C) HCO3- 7.93436e-014 6.7476 pmc - R(18O) CO3-2 1.99521e-003 -4.9844 permil - R(13C) CO3-2 1.11494e-002 -2.7566 permil - R(14C) CO3-2 7.91160e-014 6.7282 pmc - R(13C) CH4(aq) 1.10691e-002 -9.9369 permil - R(14C) CH4(aq) 7.79809e-014 6.6317 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11875e-002 0.6546 permil - R(14C) Calcite 7.96582e-014 6.7743 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6058e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-012 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.4377e-012 0 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.620e-016 4.606e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = -1.443 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.284e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 1.077e-023 - CH4 1.077e-023 1.079e-023 -22.968 -22.967 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.150e-014 - H2 5.752e-015 5.761e-015 -14.240 -14.239 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.903 -63.903 0.001 (0) - O[18O] 0.000e+000 0.000e+000 -66.302 -66.302 0.001 (0) -[13C](-4) 1.192e-025 - [13C]H4 1.192e-025 1.194e-025 -24.924 -24.923 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.399e-037 - [14C]H4 8.399e-037 8.413e-037 -36.076 -36.075 0.001 (0) -[14C](4) 4.620e-016 - H[14C]O3- 3.732e-016 3.414e-016 -15.428 -15.467 -0.039 (0) - [14C]O2 7.765e-017 7.778e-017 -16.110 -16.109 0.001 (0) - CaH[14C]O3+ 7.881e-018 7.229e-018 -17.103 -17.141 -0.037 (0) - H[14C][18O]O2- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) - H[14C]O[18O]O- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) - H[14C]O2[18O]- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) - Ca[14C]O3 4.320e-019 4.327e-019 -18.364 -18.364 0.001 (0) - [14C]O[18O] 3.229e-019 3.234e-019 -18.491 -18.490 0.001 (0) - [14C]O3-2 2.216e-019 1.553e-019 -18.654 -18.809 -0.155 (0) - CaH[14C]O2[18O]+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) - CaH[14C][18O]O2+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) - CaH[14C]O[18O]O+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) - Ca[14C]O2[18O] 2.586e-021 2.590e-021 -20.587 -20.587 0.001 (0) - H[14C][18O]2O- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) - H[14C][18O]O[18O]- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) - H[14C]O[18O]2- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) - [14C]O2[18O]-2 1.327e-021 9.293e-022 -20.877 -21.032 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+000 - O[18O] 0.000e+000 0.000e+000 -66.302 -66.302 0.001 (0) - [18O]2 0.000e+000 0.000e+000 -69.304 -69.303 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.06 -24.92 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -33.22 -36.08 -2.86 [14C]H4 - [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 - [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -67.01 -69.30 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.32 -7.61 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.11 -4.91 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.11 -22.97 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.09 -14.24 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.01 -63.90 -2.89 O2 - O[18O](g) -63.71 -66.60 -2.89 O[18O] - - -Reaction step 97. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 97 4.8500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.61e-002 - Calcite 4.53e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.79e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.72e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.91e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.06e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.12e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.40e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.38e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.57e-015 4.41e-018 7.75e-014 - Ca[14C]O2[18O](s) 2.20e-017 2.72e-020 4.77e-016 - Ca[14C]O[18O]2(s) 4.51e-020 5.58e-023 9.80e-019 - Ca[14C][18O]3(s) 3.09e-023 3.82e-026 6.71e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9828 permil - R(13C) 1.11490e-002 -2.7867 permil - R(14C) 7.83479e-014 6.6629 pmc - R(18O) H2O(l) 1.99521e-003 -4.9843 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(18O) O2(aq) 1.99521e-003 -4.9843 permil - R(13C) CO2(aq) 1.10693e-002 -9.9234 permil - R(14C) CO2(aq) 7.72297e-014 6.5678 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9843 permil - R(13C) HCO3- 1.11656e-002 -1.3098 permil - R(14C) HCO3- 7.85793e-014 6.6826 pmc - R(18O) CO3-2 1.99521e-003 -4.9843 permil - R(13C) CO3-2 1.11495e-002 -2.743 permil - R(14C) CO3-2 7.83539e-014 6.6634 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11877e-002 0.66825 permil - R(14C) Calcite 7.88909e-014 6.709 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6752e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.575e-016 4.562e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.050 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.807e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.913 -122.913 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.187e-039 - H2 5.935e-040 5.944e-040 -39.227 -39.226 0.001 (0) -O(0) 2.355e-014 - O2 1.173e-014 1.175e-014 -13.931 -13.930 0.001 (0) - O[18O] 4.681e-017 4.689e-017 -16.330 -16.329 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.869 -124.869 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.026 -136.025 0.001 (0) -[14C](4) 4.575e-016 - H[14C]O3- 3.696e-016 3.381e-016 -15.432 -15.471 -0.039 (0) - [14C]O2 7.691e-017 7.703e-017 -16.114 -16.113 0.001 (0) - CaH[14C]O3+ 7.805e-018 7.159e-018 -17.108 -17.145 -0.037 (0) - H[14C][18O]O2- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) - H[14C]O[18O]O- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) - H[14C]O2[18O]- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) - Ca[14C]O3 4.279e-019 4.286e-019 -18.369 -18.368 0.001 (0) - [14C]O[18O] 3.198e-019 3.203e-019 -18.495 -18.494 0.001 (0) - [14C]O3-2 2.195e-019 1.538e-019 -18.659 -18.813 -0.155 (0) - CaH[14C]O2[18O]+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) - CaH[14C][18O]O2+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) - CaH[14C]O[18O]O+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) - Ca[14C]O2[18O] 2.561e-021 2.565e-021 -20.592 -20.591 0.001 (0) - H[14C][18O]O[18O]- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) - H[14C]O[18O]2- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) - H[14C][18O]2O- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) - [14C]O2[18O]-2 1.314e-021 9.203e-022 -20.881 -21.036 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.690e-017 - O[18O] 4.681e-017 4.689e-017 -16.330 -16.329 0.001 (0) - [18O]2 4.670e-020 4.677e-020 -19.331 -19.330 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.01 -124.87 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -133.16 -136.02 -2.86 [14C]H4 - [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 - [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -17.04 -19.33 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.17 -13.02 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.32 -7.62 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.05 -122.91 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.08 -39.23 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.04 -13.93 -2.89 O2 - O[18O](g) -13.74 -16.63 -2.89 O[18O] - - -Reaction step 98. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 98 4.9000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.66e-002 - Calcite 4.58e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.82e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.78e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 3.96e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.12e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.15e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.47e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.43e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.58e-015 4.33e-018 7.68e-014 - Ca[14C]O2[18O](s) 2.20e-017 2.66e-020 4.73e-016 - Ca[14C]O[18O]2(s) 4.52e-020 5.47e-023 9.71e-019 - Ca[14C][18O]3(s) 3.09e-023 3.74e-026 6.64e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9826 permil - R(13C) 1.11492e-002 -2.7734 permil - R(14C) 7.76003e-014 6.5993 pmc - R(18O) H2O(l) 1.99521e-003 -4.9842 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(18O) O2(aq) 1.99521e-003 -4.9842 permil - R(13C) CO2(aq) 1.10694e-002 -9.9101 permil - R(14C) CO2(aq) 7.64928e-014 6.5051 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9842 permil - R(13C) HCO3- 1.11657e-002 -1.2964 permil - R(14C) HCO3- 7.78295e-014 6.6188 pmc - R(18O) CO3-2 1.99521e-003 -4.9842 permil - R(13C) CO3-2 1.11497e-002 -2.7297 permil - R(14C) CO3-2 7.76063e-014 6.5998 pmc - R(18O) Calcite 2.05265e-003 23.662 permil - R(13C) Calcite 1.11878e-002 0.68164 permil - R(14C) Calcite 7.81382e-014 6.645 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.251e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7267e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.532e-016 4.519e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.129 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.806e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.540 -123.540 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.273e-040 - H2 4.136e-040 4.143e-040 -39.383 -39.383 0.001 (0) -O(0) 4.849e-014 - O2 2.415e-014 2.419e-014 -13.617 -13.616 0.001 (0) - O[18O] 9.635e-017 9.651e-017 -16.016 -16.015 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.496 -125.496 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.657 -136.656 0.001 (0) -[14C](4) 4.532e-016 - H[14C]O3- 3.661e-016 3.349e-016 -15.436 -15.475 -0.039 (0) - [14C]O2 7.617e-017 7.630e-017 -16.118 -16.117 0.001 (0) - CaH[14C]O3+ 7.730e-018 7.091e-018 -17.112 -17.149 -0.037 (0) - H[14C][18O]O2- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) - H[14C]O[18O]O- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) - H[14C]O2[18O]- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) - Ca[14C]O3 4.238e-019 4.245e-019 -18.373 -18.372 0.001 (0) - [14C]O[18O] 3.167e-019 3.173e-019 -18.499 -18.499 0.001 (0) - [14C]O3-2 2.174e-019 1.523e-019 -18.663 -18.817 -0.155 (0) - CaH[14C]O2[18O]+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) - CaH[14C][18O]O2+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) - CaH[14C]O[18O]O+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) - Ca[14C]O2[18O] 2.537e-021 2.541e-021 -20.596 -20.595 0.001 (0) - H[14C]O[18O]2- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) - H[14C][18O]2O- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) - H[14C][18O]O[18O]- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) - [14C]O2[18O]-2 1.301e-021 9.116e-022 -20.886 -21.040 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.655e-017 - O[18O] 9.635e-017 9.651e-017 -16.016 -16.015 0.001 (0) - [18O]2 9.612e-020 9.628e-020 -19.017 -19.016 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 - [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 - [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.18 -13.02 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.33 -7.62 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.68 -123.54 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.72 -13.62 -2.89 O2 - O[18O](g) -13.42 -16.32 -2.89 O[18O] - - -Reaction step 99. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 99 4.9500e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.71e-002 - Calcite 4.63e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.85e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.85e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.00e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.17e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.19e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.54e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.48e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.58e-015 4.24e-018 7.61e-014 - Ca[14C]O2[18O](s) 2.20e-017 2.61e-020 4.68e-016 - Ca[14C]O[18O]2(s) 4.52e-020 5.37e-023 9.62e-019 - Ca[14C][18O]3(s) 3.10e-023 3.67e-026 6.58e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9825 permil - R(13C) 1.11493e-002 -2.7603 permil - R(14C) 7.68669e-014 6.5369 pmc - R(18O) H2O(l) 1.99521e-003 -4.984 permil - R(18O) OH- 1.92124e-003 -41.872 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(18O) O2(aq) 1.99521e-003 -4.984 permil - R(13C) CO2(aq) 1.10695e-002 -9.8971 permil - R(14C) CO2(aq) 7.57699e-014 6.4436 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.984 permil - R(13C) HCO3- 1.11659e-002 -1.2833 permil - R(14C) HCO3- 7.70940e-014 6.5562 pmc - R(18O) CO3-2 1.99521e-003 -4.984 permil - R(13C) CO3-2 1.11498e-002 -2.7166 permil - R(14C) CO3-2 7.68729e-014 6.5374 pmc - R(18O) Calcite 2.05265e-003 23.663 permil - R(13C) Calcite 1.11880e-002 0.69477 permil - R(14C) Calcite 7.73997e-014 6.5822 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.243e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6137e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.489e-016 4.476e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.047 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.807e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.885 -122.885 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 1.206e-039 - H2 6.031e-040 6.041e-040 -39.220 -39.219 0.001 (0) -O(0) 2.280e-014 - O2 1.136e-014 1.138e-014 -13.945 -13.944 0.001 (0) - O[18O] 4.532e-017 4.539e-017 -16.344 -16.343 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -124.841 -124.840 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.006 -136.005 0.001 (0) -[14C](4) 4.489e-016 - H[14C]O3- 3.626e-016 3.317e-016 -15.441 -15.479 -0.039 (0) - [14C]O2 7.545e-017 7.558e-017 -16.122 -16.122 0.001 (0) - CaH[14C]O3+ 7.657e-018 7.024e-018 -17.116 -17.153 -0.037 (0) - H[14C][18O]O2- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) - H[14C]O[18O]O- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) - H[14C]O2[18O]- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) - Ca[14C]O3 4.198e-019 4.205e-019 -18.377 -18.376 0.001 (0) - [14C]O[18O] 3.138e-019 3.143e-019 -18.503 -18.503 0.001 (0) - [14C]O3-2 2.153e-019 1.509e-019 -18.667 -18.821 -0.155 (0) - CaH[14C]O2[18O]+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) - CaH[14C][18O]O2+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) - CaH[14C]O[18O]O+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) - Ca[14C]O2[18O] 2.513e-021 2.517e-021 -20.600 -20.599 0.001 (0) - H[14C][18O]2O- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) - H[14C][18O]O[18O]- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) - H[14C]O[18O]2- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) - [14C]O2[18O]-2 1.289e-021 9.029e-022 -20.890 -21.044 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 4.541e-017 - O[18O] 4.532e-017 4.539e-017 -16.344 -16.343 0.001 (0) - [18O]2 4.521e-020 4.528e-020 -19.345 -19.344 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.98 -124.84 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -133.15 -136.01 -2.86 [14C]H4 - [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 - [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -17.05 -19.34 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.18 -13.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.02 -122.88 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.07 -39.22 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.05 -13.94 -2.89 O2 - O[18O](g) -13.75 -16.64 -2.89 O[18O] - - -Reaction step 100. - -Using solution 1. -Using solid solution assemblage 1. With [14C] -Using reaction 1. - -Reaction 1. - - 5.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - CaCO2[18O](s) 0.00608 - CaCO[18O]2(s) 0.00001 - CaC[18O]3(s) 0.00000 - Ca[13C]O2[18O](s) 0.00007 - Ca[13C]O3(s) 0.01101 - Ca[13C]O[18O]2(s) 0.00000 - Ca[13C][18O]3(s) 0.00000 - Calcite 0.98283 - - Relative - Element moles - C 0.98893 - Ca 1.00000 - O 2.99384 - [13C] 0.01108 - [18O] 0.00618 - -----------------------------------User print----------------------------------- - -Calcite added: 100 5.0000e-002 5.0000e-004 - ---------------------------------Solid solutions-------------------------------- - - -Solid solution Component Moles Delta moles Mole fract - -Calcite 4.76e-002 - Calcite 4.67e-002 4.91e-004 9.83e-001 - CaCO2[18O](s) 2.88e-004 3.03e-006 6.05e-003 - CaCO[18O]2(s) 5.91e-007 6.21e-009 1.24e-005 - CaC[18O]3(s) 4.04e-010 4.25e-012 8.50e-009 - Ca[13C]O3(s) 5.23e-004 5.50e-006 1.10e-002 - Ca[13C]O2[18O](s) 3.22e-006 3.39e-008 6.77e-005 - Ca[13C]O[18O]2(s) 6.61e-009 6.96e-011 1.39e-007 - Ca[13C][18O]3(s) 4.52e-012 4.76e-014 9.51e-011 - Ca[14C]O3(s) 3.58e-015 4.16e-018 7.54e-014 - Ca[14C]O2[18O](s) 2.21e-017 2.57e-020 4.64e-016 - Ca[14C]O[18O]2(s) 4.53e-020 5.27e-023 9.53e-019 - Ca[14C][18O]3(s) 3.10e-023 3.60e-026 6.52e-022 - ---------------------------------Isotope Ratios--------------------------------- - - Isotope Ratio Ratio Input Units - - R(18O) 1.99521e-003 -4.9824 permil - R(13C) 1.11495e-002 -2.7474 permil - R(14C) 7.61473e-014 6.4757 pmc - R(18O) H2O(l) 1.99521e-003 -4.9839 permil - R(18O) OH- 1.92124e-003 -41.871 permil - R(18O) H3O+ 2.04134e-003 18.024 permil - R(18O) O2(aq) 1.99521e-003 -4.9839 permil - R(13C) CO2(aq) 1.10697e-002 -9.8844 permil - R(14C) CO2(aq) 7.50605e-014 6.3833 pmc - R(18O) CO2(aq) 2.07917e-003 36.89 permil - R(18O) HCO3- 1.99521e-003 -4.9839 permil - R(13C) HCO3- 1.11660e-002 -1.2705 permil - R(14C) HCO3- 7.63722e-014 6.4949 pmc - R(18O) CO3-2 1.99521e-003 -4.9839 permil - R(13C) CO3-2 1.11500e-002 -2.7037 permil - R(14C) CO3-2 7.61531e-014 6.4762 pmc - R(18O) Calcite 2.05265e-003 23.663 permil - R(13C) Calcite 1.11881e-002 0.70766 permil - R(14C) Calcite 7.66750e-014 6.5206 pmc - ---------------------------------Isotope Alphas--------------------------------- - - 1000ln(Alpha) - ---------------------- - Isotope Ratio Solution alpha Solution 25.0 C - -Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 -Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-009 0 -Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 -Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8048e-009 0 -Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 -Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 -Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.840e-003 5.823e-003 - Ca 2.451e-003 2.444e-003 - [13C] 6.511e-005 6.492e-005 - [14C] 4.447e-016 4.434e-016 - [18O] 1.109e-001 1.106e-001 - -----------------------------Description of solution---------------------------- - - pH = 6.989 Charge balance - pe = 11.128 Adjusted to redox equilibrium - Activity of water = 0.998 - Ionic strength = 7.138e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 4.902e-003 - Total CO2 (mol/kg) = 5.840e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -7.809e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110126e+002 - Total O = 5.540996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) - OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) - H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -123.534 -123.533 0.001 (0) -C(4) 5.840e-003 - HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) - CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) - HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) - CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) -Ca 2.451e-003 - Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) - CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) - CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 (0) - CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) -H(0) 8.306e-040 - H2 4.153e-040 4.160e-040 -39.382 -39.381 0.001 (0) -O(0) 4.810e-014 - O2 2.396e-014 2.400e-014 -13.621 -13.620 0.001 (0) - O[18O] 9.559e-017 9.575e-017 -16.020 -16.019 0.001 (0) -[13C](-4) 0.000e+000 - [13C]H4 0.000e+000 0.000e+000 -125.489 -125.489 0.001 (0) -[13C](4) 6.511e-005 - H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) - [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) - CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) - H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) - Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 (0) - [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) - [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) - CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) - Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) - H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) - [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+000 - [14C]H4 0.000e+000 0.000e+000 -136.658 -136.657 0.001 (0) -[14C](4) 4.447e-016 - H[14C]O3- 3.592e-016 3.286e-016 -15.445 -15.483 -0.039 (0) - [14C]O2 7.475e-017 7.487e-017 -16.126 -16.126 0.001 (0) - CaH[14C]O3+ 7.585e-018 6.958e-018 -17.120 -17.157 -0.037 (0) - H[14C][18O]O2- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) - H[14C]O[18O]O- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) - H[14C]O2[18O]- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) - Ca[14C]O3 4.158e-019 4.165e-019 -18.381 -18.380 0.001 (0) - [14C]O[18O] 3.108e-019 3.113e-019 -18.507 -18.507 0.001 (0) - [14C]O3-2 2.133e-019 1.494e-019 -18.671 -18.826 -0.155 (0) - CaH[14C]O2[18O]+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) - CaH[14C][18O]O2+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) - CaH[14C]O[18O]O+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) - Ca[14C]O2[18O] 2.489e-021 2.493e-021 -20.604 -20.603 0.001 (0) - H[14C][18O]O[18O]- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) - H[14C]O[18O]2- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) - H[14C][18O]2O- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) - [14C]O2[18O]-2 1.277e-021 8.945e-022 -20.894 -21.048 -0.155 (0) -[18O](-2) 1.109e-001 - H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) - HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) - CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) - CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) - CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) -[18O](0) 9.578e-017 - O[18O] 9.559e-017 9.575e-017 -16.020 -16.019 0.001 (0) - [18O]2 9.536e-020 9.552e-020 -19.021 -19.020 0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 - [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 - [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] - [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 - [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 - [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -16.73 -19.02 -2.29 [18O]2 - C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 - Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 - Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] - Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 - Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 - Ca[14C][18O]3(s) -21.19 -13.03 8.15 Ca[14C][18O]3 - Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] - Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 - Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 - CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 - CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] - CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.67 -123.53 -2.86 CH4 - CO2(g) -1.53 -3.00 -1.47 CO2 - CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.23 -39.38 -3.15 H2 - H2[18O](g) -4.21 -2.70 1.51 H2[18O] - H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.73 -13.62 -2.89 O2 - O[18O](g) -13.43 -16.32 -2.89 O[18O] - - ------------------- -End of simulation. ------------------- - --------------------------------------- -Reading input data for simulation 114. --------------------------------------- - --------------------------------- -End of Run after 23.307 Seconds. --------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex21.out b/phreeqc3-examples/examples_pc/ex21.out deleted file mode 100644 index 0ae2809f..00000000 --- a/phreeqc3-examples/examples_pc/ex21.out +++ /dev/null @@ -1,974 +0,0 @@ - Input file: ..\examples\ex21 - Output file: ex21.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Diffusion through Opalinus Clay in a radial diffusion cell, - Appelo and others, 2010, GCA, v. 74, p. 1201-1219. - SOLUTION_MASTER_SPECIES - Hto Hto 0.0 20 20 - Na_tr Na_tr+ 0.0 22 22 - Cl_tr Cl_tr- 0.0 36 36 - Cs Cs+ 0.0 132.905 132.905 - SOLUTION_SPECIES - Hto = Hto - log_k 0 - gamma 1e6 0 - dw 2.236e-9 - Na_tr+ = Na_tr+ - log_k 0 - gamma 4.0 0.075 - dw 1.33e-9 - erm_ddl 1.23 - Cl_tr- = Cl_tr- - log_k 0 - gamma 3.5 0.015 - dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 - Cs+ = Cs+ - log_k 0 - gamma 3.5 0.015 - dw 2.07e-9 - erm_ddl 1.23 - SURFACE_MASTER_SPECIES - Su_fes Su_fes- # Frayed Edge Sites - Su_ii Su_ii- # Type II sites of intermediate strength - Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE - SURFACE_SPECIES - Su_fes- = Su_fes- - log_k 0 - Na+ + Su_fes- = NaSu_fes - log_k 10 - Na_tr+ + Su_fes- = Na_trSu_fes - log_k 10 - K+ + Su_fes- = KSu_fes - log_k 12.4 - Cs+ + Su_fes- = CsSu_fes - log_k 17.14 - Su_ii- = Su_ii- - log_k 0 - Na+ + Su_ii- = NaSu_ii - log_k 10 - Na_tr+ + Su_ii- = Na_trSu_ii - log_k 10 - K+ + Su_ii- = KSu_ii - log_k 12.1 - Cs+ + Su_ii- = CsSu_ii - log_k 14.6 - Su_- = Su_- - log_k 0 - EXCHANGE_SPECIES - Na_tr+ + X- = Na_trX - log_k 0.0 - gamma 4.0 0.075 - Cs+ + X- = CsX - log_k 2.04 - gamma 3.5 0.015 - SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2. - Na 1 - Cl 1 - END ------ -TITLE ------ - - Diffusion through Opalinus Clay in a radial diffusion cell, - Appelo and others, 2010, GCA, v. 74, p. 1201-1219. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.000e-003 1.000e-003 - Na 1.000e-003 1.000e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 123 - Density (g/cm3) = 0.99708 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.000e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.451e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.451e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 - H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Cl 1.000e-003 - Cl- 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 18.07 -H(0) 1.416e-025 - H2 7.078e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -Na 1.000e-003 - Na+ 1.000e-003 9.652e-004 -3.000 -3.015 -0.015 -1.39 - NaOH 9.767e-021 9.769e-021 -20.010 -20.010 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -7.60 -6.03 1.57 NaCl - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - KNOBS - diagonal_scale true # -tolerance 1e-20 # because of low concentrations - SOLUTION 3 tracer solution - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - Hto 1.14e-6 - water 0.2 - SELECTED_OUTPUT - file radial - reset false - USER_PUNCH - 1 nl$ = EOL$ # newline - 2 x$ = CHR$(35) # cross '#' - 3 sc$ = CHR$(59) # semicolon ';' - 4 pi = 2 * ARCTAN(1e10) # 3.14159... - 10 height = 0.052 # length of the clay cylinder / m - 20 r_int = 6.58e-3 # inner radius of clay cylinder / m - 30 r_ext = 25.4e-3 # outer radius - 40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m - 50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m - 60 por_filter1 = 0.418 # porosity - 70 por_filter2 = 0.367 - 80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10) - 90 G_filter2 = 3.67 - 100 V_end = 0.2 # volume of the tracer-out solution / L - 110 thickn_clay = r_ext - r_int # clay thickness / m - 120 por_clay = 0.159 - 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) - 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) - 150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater) - 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) - 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' - 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) - 200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000 - 210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4) - 230 DATA '1', '1', '1', '1' - 240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4) - 260 DATA '1', '1', '1', '1' - 270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4) - 280 DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto' - 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) - 300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' - 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) - 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s) - 360 nfilt1 = 1 # number of cells in filter 1 - 370 nfilt2 = 1 # number of cells in filter 2 - 380 nclay = 11 # number of clay cells - 390 f_free = 0.117 # fraction of free pore water (0.01 - 1) - 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer - 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters - 420 G_clay = por_clay^tort_n # geometrical factor - 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion - 440 G_IL = 700 # geometrical factor for clay interlayers - 450 punch_time = 60 * 60 * 6 # punch time / seconds - 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization - 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 - 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 - 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 - 520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23' - 530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505' - 540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476' - 550 tracer_phases$ = nl$ + 'PHASES ' - 560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15' - 570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14' - 580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14' - 590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13' - 600 DIM tracer_equi$(4) - 610 FOR i = 1 TO 4 - 620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0' - 630 NEXT i - 650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true' - 660 IF nfilt1 = 0 THEN GOTO 800 - 670 punch nl$ + x$ + ' filter cells at tracer-in side...' - 680 r1 = r_int - thickn_filter1 - 690 xf1 = thickn_filter1 / nfilt1 - 700 FOR i = 1 TO nfilt1 - 710 num$ = TRIM(STR$(i + 3)) + sc$ - 720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1)) - 730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) - 740 punch sol$ + nl$ - 750 r1 = r1 + xf1 - 760 NEXT i - 800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...' - 810 r1 = r_int - 820 x = thickn_clay / nclay - 830 FOR i = 1 TO nclay - 840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$ - 850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1)) - 860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free) - 870 punch sol$ - 880 IF f_free = 1 and tracer = 1 THEN GOTO 960 - 890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$ - 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) - 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) - 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) - 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) - 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ - 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ - 960 r1 = r1 + x - 970 NEXT i - 1000 IF nfilt2 = 0 THEN GOTO 1200 - 1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...' - 1020 r1 = r_ext - 1030 xf2 = thickn_filter2 / nfilt2 - 1040 FOR i = 1 TO nfilt2 - 1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$ - 1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1)) - 1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) - 1080 punch sol$ + nl$ - 1090 r1 = r1 + xf2 - 1100 NEXT i - 1200 punch nl$ + x$ + ' outside solution...' - 1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$ - 1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end) - 1230 punch sol$ - 1240 punch nl$ + 'END' - 1300 punch nl$ + tracer_phases$ - 1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer) - 1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1) - 1320 punch nl$ + 'END' - 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 - 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 - 1420 g = por_clay / G_clay - 1500 IF nfilt1 = 0 THEN GOTO 1530 - 1510 r1 = r_int - thickn_filter1 - 1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2 - 1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2 - 1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2 - 1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2) - 1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1 - 1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2) - 1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1 - 1590 dt_max = 0.5 * ff / Dw - 1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max - 1620 punch_fr = 1 - 1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt) - 1640 dt = punch_time / punch_fr - 1650 shifts = ceil(exp_time(tracer) / dt) - 1700 punch nl$ + nl$ + x$ + ' mixing factors...' - 1710 r1 = r_int - 1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1 - 1730 A = height * 2 * pi - 1740 FOR i = 0 TO nfilt1 + nclay + nfilt2 - 1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1 - 1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810 - 1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3 - 1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3 - 1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x - 1800 GOTO 1880 - 1810 IF i > nfilt1 + nclay THEN GOTO 1860 - 1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3 - 1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3 - 1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2 - 1850 GOTO 1880 - 1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3 - 1870 r1 = r1 + xf2 - 1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf) - 1890 NEXT i - 1900 punch nl$ + 'END' - 2000 punch nl$ + 'TRANSPORT' - 2010 stag = 2 + nfilt1 + nclay + nfilt2 - 2020 punch nl$ + ' -warnings true' - 2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) - 2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag)) - 2050 punch nl$ + ' -time ' + STR$(dt) - 2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n)) - 2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL)) - 2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) - 2180 FOR i = 0 to 1 - 2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$ - 2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"' - 2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv' - 2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24))) - 2230 punch nl$ + ' -axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles"' - 2240 punch nl$ + ' -plot_concentration_vs time' - 2250 punch nl$ + ' 10 days = total_time / (3600 * 24)' - 2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")' - 2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)' - 2280 punch nl$ + ' 40 dt = get(1)' - 2290 A = 2 * pi * r_ext * height - 2300 i$ = TRIM(STR$(2 + i)) - 2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) + ', color = Green, symbol = None' - 2320 punch nl$ + ' 60 put(a, ' + i$ + ')' - 2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + '"), y_axis = 2, color = Red, symbol = None' - 2340 IF tracer < 3 THEN GOTO 2360 - 2350 NEXT i - 2360 punch nl$ + 'END' - 2400 IF profile$ = 'true' THEN GOSUB 3000 - 2410 IF tracer < 3 THEN END # finished for Hto and Cl - 2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach' - 2440 tracer = tracer + 1 - 2450 punch nl$ + 'TRANSPORT' - 2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt) - 2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) - 2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) - 2500 punch nl$ + 'END' - 2510 IF profile$ = 'true' THEN GOSUB 3000 - 2520 END # finished... - 3000 punch nl$ + 'TRANSPORT' - 3010 punch nl$ + ' -shifts 0' - 3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag)) - 3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' - 3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$ - 3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"' - 3060 REM punch nl$ + ' -plot_tsv_file + tracer$(tracer) + '_prof.tsv' - 3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3)) - 3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer) - 3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer) - 3100 punch nl$ + ' -axis_titles ' + '"Distance, in millimeters" "Free pore-water molality" "Total molality"' - 3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot' - 3120 punch nl$ + ' -plot_concentration_vs x' - 3130 punch nl$ + ' -initial_solutions true' - 3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)' - 3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60' - 3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) - 3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1)) - 3180 punch nl$ + ' 50 GOTO 200' - 3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x)) - 3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90' - 3210 punch nl$ + ' 80 GOTO 200' - 3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2)) - 3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2)) - 3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2)) - 3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")' - 3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus' - 3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)' - 3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400' - 3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))' - 3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid' - 3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2' - 3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400' - 3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None' - 3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None' - 3360 punch nl$ + ' 300 put(0, 15)' - 3370 punch nl$ + ' 400 put(xval, 14)' - 3380 punch nl$ + 'END' - 3390 RETURN - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 3. tracer solution - -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 4.760e-004 9.520e-005 - Ca 2.580e-002 5.160e-003 - Cl 3.000e-001 6.000e-002 - Hto 1.140e-009 2.280e-010 - K 1.610e-003 3.220e-004 - Mg 1.690e-002 3.380e-003 - Na 2.400e-001 4.800e-002 - S(6) 1.410e-002 2.820e-003 - Sr 5.050e-004 1.010e-004 - -----------------------------Description of solution---------------------------- - - pH = 7.600 - pe = 13.120 Equilibrium with O2(g) - Specific Conductance (uS/cm, 23 oC) = 29877 - Density (g/cm3) = 1.01169 - Volume (L) = 0.20165 - Activity of water = 0.990 - Ionic strength = 3.657e-001 - Mass of water (kg) = 2.000e-001 - Total carbon (mol/kg) = 4.793e-004 - Total CO2 (mol/kg) = 4.793e-004 - Temperature (deg C) = 23.00 - Electrical balance (eq) = -1.312e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 - Iterations = 6 - Total H = 2.220258e+001 - Total O = 1.111286e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.192e-007 3.419e-007 -6.285 -6.466 -0.181 -3.26 - H+ 3.238e-008 2.512e-008 -7.490 -7.600 -0.110 0.00 - H2O 5.551e+001 9.899e-001 1.744 -0.004 0.000 18.06 -C(4) 4.793e-004 - HCO3- 3.229e-004 2.295e-004 -3.491 -3.639 -0.148 26.37 - NaHCO3 9.167e-005 9.972e-005 -4.038 -4.001 0.037 19.41 - CaHCO3+ 2.585e-005 1.871e-005 -4.588 -4.728 -0.140 9.84 - MgHCO3+ 1.824e-005 1.230e-005 -4.739 -4.910 -0.171 5.70 - CO2 1.235e-005 1.343e-005 -4.908 -4.872 0.037 30.80 - CaCO3 4.029e-006 4.383e-006 -5.395 -5.358 0.037 -14.61 - MgCO3 1.615e-006 1.757e-006 -5.792 -5.755 0.037 -17.09 - CO3-2 1.612e-006 4.110e-007 -5.793 -6.386 -0.593 -1.89 - SrHCO3+ 5.910e-007 4.200e-007 -6.228 -6.377 -0.148 (0) - NaCO3- 4.415e-007 3.137e-007 -6.355 -6.503 -0.148 0.60 - SrCO3 2.913e-008 3.169e-008 -7.536 -7.499 0.037 -14.14 -Ca 2.580e-002 - Ca+2 2.378e-002 6.598e-003 -1.624 -2.181 -0.557 -17.02 - CaSO4 1.991e-003 2.166e-003 -2.701 -2.664 0.037 7.42 - CaHCO3+ 2.585e-005 1.871e-005 -4.588 -4.728 -0.140 9.84 - CaCO3 4.029e-006 4.383e-006 -5.395 -5.358 0.037 -14.61 - CaOH+ 5.899e-008 4.315e-008 -7.229 -7.365 -0.136 (0) - CaHSO4+ 4.754e-010 3.477e-010 -9.323 -9.459 -0.136 (0) -Cl 3.000e-001 - Cl- 3.000e-001 2.017e-001 -0.523 -0.695 -0.172 18.53 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.617 -44.580 0.037 28.61 -Hto 1.140e-009 - Hto 1.140e-009 1.140e-009 -8.943 -8.943 0.000 (0) -K 1.610e-003 - K+ 1.591e-003 1.061e-003 -2.798 -2.974 -0.176 9.40 - KSO4- 1.899e-005 1.349e-005 -4.722 -4.870 -0.148 (0) -Mg 1.690e-002 - Mg+2 1.511e-002 4.618e-003 -1.821 -2.336 -0.515 -20.64 - MgSO4 1.771e-003 1.927e-003 -2.752 -2.715 0.037 5.76 - MgHCO3+ 1.824e-005 1.230e-005 -4.739 -4.910 -0.171 5.70 - MgCO3 1.615e-006 1.757e-006 -5.792 -5.755 0.037 -17.09 - MgOH+ 7.505e-007 5.510e-007 -6.125 -6.259 -0.134 (0) -Na 2.400e-001 - Na+ 2.377e-001 1.722e-001 -0.624 -0.764 -0.140 -0.90 - NaSO4- 2.248e-003 1.597e-003 -2.648 -2.797 -0.148 21.10 - NaHCO3 9.167e-005 9.972e-005 -4.038 -4.001 0.037 19.41 - NaCO3- 4.415e-007 3.137e-007 -6.355 -6.503 -0.148 0.60 - NaOH 5.413e-018 5.889e-018 -17.267 -17.230 0.037 (0) -O(0) 2.437e-004 - O2 1.218e-004 1.325e-004 -3.914 -3.878 0.037 30.24 -S(6) 1.410e-002 - SO4-2 8.029e-003 1.874e-003 -2.095 -2.727 -0.632 15.89 - NaSO4- 2.248e-003 1.597e-003 -2.648 -2.797 -0.148 21.10 - CaSO4 1.991e-003 2.166e-003 -2.701 -2.664 0.037 7.42 - MgSO4 1.771e-003 1.927e-003 -2.752 -2.715 0.037 5.76 - SrSO4 4.204e-005 4.573e-005 -4.376 -4.340 0.037 24.16 - KSO4- 1.899e-005 1.349e-005 -4.722 -4.870 -0.148 (0) - HSO4- 5.993e-009 4.384e-009 -8.222 -8.358 -0.136 40.64 - CaHSO4+ 4.754e-010 3.477e-010 -9.323 -9.459 -0.136 (0) -Sr 5.050e-004 - Sr+2 4.623e-004 1.281e-004 -3.335 -3.892 -0.557 -16.73 - SrSO4 4.204e-005 4.573e-005 -4.376 -4.340 0.037 24.16 - SrHCO3+ 5.910e-007 4.200e-007 -6.228 -6.377 -0.148 (0) - SrCO3 2.913e-008 3.169e-008 -7.536 -7.499 0.037 -14.14 - SrOH+ 3.694e-010 2.590e-010 -9.432 -9.587 -0.154 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(296 K, 1 atm) - - Anhydrite -0.65 -4.91 -4.26 CaSO4 - Aragonite -0.24 -8.57 -8.32 CaCO3 - Calcite -0.10 -8.57 -8.47 CaCO3 - Celestite 0.03 -6.62 -6.65 SrSO4 - CO2(g) -3.43 -4.87 -1.44 CO2 - Dolomite -0.25 -17.29 -17.04 CaMg(CO3)2 - Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O - H2(g) -41.48 -44.58 -3.10 H2 - H2O(g) -1.56 -0.00 1.55 H2O - Halite -3.03 -1.46 1.57 NaCl - O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000. - Strontianite -1.01 -10.28 -9.27 SrCO3 - Sylvite -4.55 -3.67 0.88 KCl - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - PRINT - selected_output false - status false - PRINT - reset false - user_print true - SOLUTION 4 - water 1.3963e-003 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SOLUTION 5 - water 7.7322e-005 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 5 - equilibrate 5 - Su_ 5.0965e-004 5.2840e+005 6.6087e-004 - Su_ii 7.4371e-006 - Su_fes 6.9841e-007 - donnan 1.6711e-009 - EXCHANGE 5 - equilibrate 5 - X 6.2290e-004 - SOLUTION 6 - water 9.5113e-005 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 6 - equilibrate 6 - Su_ 6.2692e-004 5.2840e+005 8.1293e-004 - Su_ii 9.1484e-006 - Su_fes 8.5911e-007 - donnan 1.6711e-009 - EXCHANGE 6 - equilibrate 6 - X 7.6624e-004 - SOLUTION 7 - water 1.1291e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 7 - equilibrate 7 - Su_ 7.4419e-004 5.2840e+005 9.6500e-004 - Su_ii 1.0860e-005 - Su_fes 1.0198e-006 - donnan 1.6711e-009 - EXCHANGE 7 - equilibrate 7 - X 9.0957e-004 - SOLUTION 8 - water 1.3070e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 8 - equilibrate 8 - Su_ 8.6146e-004 5.2840e+005 1.1171e-003 - Su_ii 1.2571e-005 - Su_fes 1.1805e-006 - donnan 1.6711e-009 - EXCHANGE 8 - equilibrate 8 - X 1.0529e-003 - SOLUTION 9 - water 1.4849e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 9 - equilibrate 9 - Su_ 9.7873e-004 5.2840e+005 1.2691e-003 - Su_ii 1.4282e-005 - Su_fes 1.3412e-006 - donnan 1.6711e-009 - EXCHANGE 9 - equilibrate 9 - X 1.1962e-003 - SOLUTION 10 - water 1.6628e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 10 - equilibrate 10 - Su_ 1.0960e-003 5.2840e+005 1.4212e-003 - Su_ii 1.5994e-005 - Su_fes 1.5019e-006 - donnan 1.6711e-009 - EXCHANGE 10 - equilibrate 10 - X 1.3396e-003 - SOLUTION 11 - water 1.8407e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 11 - equilibrate 11 - Su_ 1.2133e-003 5.2840e+005 1.5733e-003 - Su_ii 1.7705e-005 - Su_fes 1.6626e-006 - donnan 1.6711e-009 - EXCHANGE 11 - equilibrate 11 - X 1.4829e-003 - SOLUTION 12 - water 2.0186e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 12 - equilibrate 12 - Su_ 1.3305e-003 5.2840e+005 1.7253e-003 - Su_ii 1.9416e-005 - Su_fes 1.8233e-006 - donnan 1.6711e-009 - EXCHANGE 12 - equilibrate 12 - X 1.6262e-003 - SOLUTION 13 - water 2.1966e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 13 - equilibrate 13 - Su_ 1.4478e-003 5.2840e+005 1.8774e-003 - Su_ii 2.1127e-005 - Su_fes 1.9840e-006 - donnan 1.6711e-009 - EXCHANGE 13 - equilibrate 13 - X 1.7696e-003 - SOLUTION 14 - water 2.3745e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 14 - equilibrate 14 - Su_ 1.5651e-003 5.2840e+005 2.0295e-003 - Su_ii 2.2839e-005 - Su_fes 2.1448e-006 - donnan 1.6711e-009 - EXCHANGE 14 - equilibrate 14 - X 1.9129e-003 - SOLUTION 15 - water 2.5524e-004 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SURFACE 15 - equilibrate 15 - Su_ 1.6824e-003 5.2840e+005 2.1815e-003 - Su_ii 2.4550e-005 - Su_fes 2.3055e-006 - donnan 1.6711e-009 - EXCHANGE 15 - equilibrate 15 - X 2.0562e-003 - SOLUTION 16 - water 5.0266e-003 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - SOLUTION 17 - water 2.0000e-001 - pH 7.6 - pe 14 O2(g) -1.0 - temp 23 - Na 240 - K 1.61 - Mg 16.9 - Ca 25.8 - Sr 0.505 - Cl 300 - S(6) 14.1 - Fe(2) 0.0 - Alkalinity 0.476 - END - PHASES - A_Hto - Hto = Hto - log_k -15 - A_Na_tr - Na_trCl = Na_tr+ + Cl- - log_k -14 - A_Cl_tr - NaCl_tr = Na+ + Cl_tr- - log_k -14 - A_Cs - CsCl = Cs+ + Cl- - log_k -13 - EQUILIBRIUM_PHASES 17 - A_Hto 0 0 - END - MIX 3 - 4 6.6932e-004 - MIX 4 - 5 1.9640e-004 - MIX 5 - 6 1.5725e-004 - MIX 6 - 7 1.8971e-004 - MIX 7 - 8 2.2216e-004 - MIX 8 - 9 2.5461e-004 - MIX 9 - 10 2.8706e-004 - MIX 10 - 11 3.1951e-004 - MIX 11 - 12 3.5196e-004 - MIX 12 - 13 3.8441e-004 - MIX 13 - 14 4.1686e-004 - MIX 14 - 15 4.4931e-004 - MIX 15 - 16 7.7653e-004 - MIX 16 - 17 4.2533e-003 - END - TRANSPORT - warnings true - shifts 1120 - flow_direction diff - cells 1 - bcond 1 2 - stagnant 15 - timest 1.5429e+003 - multi_d true 2.5000e-009 1.5900e-001 0.0 9.9000e-001 - interlayer_d false 0.001 0.0 700 - punch_frequency 14 - punch_cells 17 - USER_GRAPH 1 Example 21 -WARNING: No cell-lengths were read; length = 1 m assumed. -WARNING: No dispersivities were read; disp = 0 assumed. - -chart_title " Hto Diffusion to Outer Cell" - -plot_tsv_file ex21_Hto_rad.tsv - -axis_scale x_axis 0 20 - -axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles" - -plot_concentration_vs time - 10 days = total_time / (3600 * 24) - 20 a = equi("A_Hto") - 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1) - 40 dt = get(1) - 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-003, color = Green, symbol = None - 60 put(a, 2) - 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None - END -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-016 ... - - TRANSPORT - shifts 0 - punch_frequency 2 - punch_cells 3-17 - USER_GRAPH 1 - -detach - USER_GRAPH 5 Example 21 - -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" - -axis_scale x_axis 0 2.2220e+001 - -axis_scale y_axis 0 1.2e-9 - -axis_scale sy_axis 0 1.2e-9 - -axis_titles "Distance, in millimeters" "Free pore-water molality" "Total molality" - -headings Hto_free Hto_tot - -plot_concentration_vs x - -initial_solutions true - 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) - 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 - 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003 - 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003 - 50 GOTO 200 - 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003 - 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90 - 80 GOTO 200 - 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003 - 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003 - 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003 - 200 y1 = TOT("Hto") - 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus - 220 IF cell_no = 3 THEN put(y1, 15) - 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 - 240 y2 = SYS("Hto") / (tot("water") + edl("water")) - 250 REM y2 = y2 / 1.4281e+001 - 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 - 270 IF (cell_no > 6) THEN GOTO 400 - 280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None - 290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None - 300 put(0, 15) - 400 put(xval, 14) - END - END --------------------------------- -End of Run after 22.075 Seconds. --------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex22.out b/phreeqc3-examples/examples_pc/ex22.out deleted file mode 100644 index fcead6b0..00000000 --- a/phreeqc3-examples/examples_pc/ex22.out +++ /dev/null @@ -1,10359 +0,0 @@ - Input file: ..\examples\ex22 - Output file: ex22.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure - with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. - SOLUTION 1 - GAS_PHASE 1 - fixed_volume - CO2(g) 0 - H2O(g) 0 - REACTION - CO2 1 - 0 27*1 - INCREMENTAL_REACTIONS true - USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C - -plot_tsv_file co2.tsv - -axis_titles "Pressure, in atmospheres" "CO2 concentration, in moles per kilogram water" - -axis_scale x_axis 0 500 - -axis_scale y_axis 0 2 - -connect_simulations false - 10 graph_x PR_P("CO2(g)") - 20 graph_y TOT("C(4)") - -end - USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C - -headings 25C - -axis_titles "Molar volume of CO2 gas, in liters per mole" "CO2 pressure, in atmospheres" - -axis_scale x_axis 0 1 - -axis_scale y_axis 0 500 - -connect_simulations false - 10 plot_xy gas_vm, gas_p symbol = None - -end - END ------ -TITLE ------ - - Example 22.--Compare experimental CO2 solubilities at high CO2 pressure - with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.03 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.78e+002 liters/mole - P * Vm / RT: 0.99951 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 -H2O(g) -1.50 3.143e-002 1.000 0.000e+000 1.285e-003 1.285e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 10.804 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99700 - Volume (L) = 1.00299 - Activity of water = 1.000 - Ionic strength = 1.006e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.03 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 13 - Total H = 1.110099e+002 - Total O = 5.550493e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 3.486e-039 - H2 1.743e-039 1.743e-039 -38.759 -38.759 0.000 28.61 -O(0) 2.744e-015 - O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - H2(g) -35.66 -38.76 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000. - O2(g) -11.97 -14.86 -2.89 O2 - - -Reaction step 2. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 13.20 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.71e+000 liters/mole - P * Vm / RT: 0.92376 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.12 1.316e+001 0.928 0.000e+000 5.825e-001 5.825e-001 -H2O(g) -1.45 3.584e-002 0.878 1.285e-003 1.586e-003 3.006e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.175e-001 4.175e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.365 Charge balance - pe = 2.240 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 171 - Density (g/cm3) = 1.00328 - Volume (L) = 1.03541 - Activity of water = 0.993 - Ionic strength = 4.420e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 4.175e-001 - Temperature (deg C) = 25.00 - Pressure (atm) = 13.20 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.110093e+002 - Total O = 5.633966e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.420e-004 4.319e-004 -3.355 -3.365 -0.010 0.00 - OH- 2.410e-011 2.353e-011 -10.618 -10.628 -0.010 -4.07 - H2O 5.551e+001 9.929e-001 1.744 -0.003 0.000 18.06 -C(-4) 1.475e-021 - CH4 1.475e-021 1.475e-021 -20.831 -20.831 0.000 32.22 -C(4) 4.175e-001 - CO2 4.171e-001 4.171e-001 -0.380 -0.380 0.000 30.29 - HCO3- 4.420e-004 4.316e-004 -3.355 -3.365 -0.010 24.59 - CO3-2 5.230e-011 4.755e-011 -10.282 -10.323 -0.041 -4.31 -H(0) 8.607e-015 - H2 4.303e-015 4.304e-015 -14.366 -14.366 0.000 28.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.665 -63.665 0.000 30.38 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 13 atm) - - CH4(g) -18.00 -20.83 -2.83 CH4 - CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928. - H2(g) -11.27 -14.37 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878. - O2(g) -60.76 -63.67 -2.90 O2 - - -Reaction step 3. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 25.88 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.98e-001 liters/mole - P * Vm / RT: 0.84357 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.41 2.583e+001 0.861 5.825e-001 1.252e+000 6.693e-001 -H2O(g) -1.38 4.126e-002 0.766 1.586e-003 1.999e-003 4.132e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.483e-001 7.483e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.236 Charge balance - pe = 2.464 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 231 - Density (g/cm3) = 1.00822 - Volume (L) = 1.06085 - Activity of water = 0.987 - Ionic strength = 5.959e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 7.483e-001 - Temperature (deg C) = 25.00 - Pressure (atm) = 25.88 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110084e+002 - Total O = 5.700075e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.959e-004 5.802e-004 -3.225 -3.236 -0.012 0.00 - OH- 1.811e-011 1.761e-011 -10.742 -10.754 -0.012 -4.02 - H2O 5.551e+001 9.873e-001 1.744 -0.006 0.000 18.05 -C(-4) 4.554e-022 - CH4 4.554e-022 4.555e-022 -21.342 -21.342 0.000 32.22 -C(4) 7.483e-001 - CO2 7.477e-001 7.478e-001 -0.126 -0.126 0.000 30.32 - HCO3- 5.959e-004 5.798e-004 -3.225 -3.237 -0.012 24.61 - CO3-2 5.385e-011 4.825e-011 -10.269 -10.316 -0.048 -4.19 -H(0) 5.475e-015 - H2 2.737e-015 2.738e-015 -14.563 -14.563 0.000 28.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.289 -63.289 0.000 30.36 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 26 atm) - - CH4(g) -18.52 -21.34 -2.82 CH4 - CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861. - H2(g) -11.46 -14.56 -3.10 H2 - H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766. - O2(g) -60.38 -63.29 -2.91 O2 - - -Reaction step 4. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 37.42 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.98e-001 liters/mole - P * Vm / RT: 0.76122 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.57 3.737e+001 0.802 1.252e+000 2.007e+000 7.550e-001 -H2O(g) -1.32 4.771e-002 0.665 1.999e-003 2.562e-003 5.627e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.933e-001 9.933e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.173 Charge balance - pe = 14.672 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 267 - Density (g/cm3) = 1.01190 - Volume (L) = 1.07950 - Activity of water = 0.983 - Ionic strength = 6.904e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 9.933e-001 - Temperature (deg C) = 25.00 - Pressure (atm) = 37.42 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 39 - Total H = 1.110073e+002 - Total O = 5.749019e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.904e-004 6.709e-004 -3.161 -3.173 -0.012 0.00 - OH- 1.579e-011 1.533e-011 -10.802 -10.815 -0.013 -3.98 - H2O 5.551e+001 9.831e-001 1.744 -0.007 0.000 18.04 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -118.387 -118.387 0.000 32.22 -C(4) 9.933e-001 - CO2 9.926e-001 9.928e-001 -0.003 -0.003 0.000 30.34 - HCO3- 6.904e-004 6.703e-004 -3.161 -3.174 -0.013 24.62 - CO3-2 5.501e-011 4.890e-011 -10.260 -10.311 -0.051 -4.09 -H(0) 2.764e-039 - H2 1.382e-039 1.382e-039 -38.860 -38.859 0.000 28.59 -O(0) 3.907e-015 - O2 1.953e-015 1.954e-015 -14.709 -14.709 0.000 30.35 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 37 atm) - - CH4(g) -115.58 -118.39 -2.81 CH4 - CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802. - H2(g) -35.76 -38.86 -3.10 H2 - H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665. - O2(g) -11.79 -14.71 -2.92 O2 - - -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 47.24 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.52e-001 liters/mole - P * Vm / RT: 0.67936 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.67 4.718e+001 0.752 2.007e+000 2.839e+000 8.319e-001 -H2O(g) -1.26 5.512e-002 0.578 2.562e-003 3.316e-003 7.541e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.161e+000 1.161e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.138 Charge balance - pe = 14.870 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 290 - Density (g/cm3) = 1.01446 - Volume (L) = 1.09217 - Activity of water = 0.980 - Ionic strength = 7.498e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.161e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 47.24 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.110058e+002 - Total O = 5.782562e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.498e-004 7.279e-004 -3.125 -3.138 -0.013 0.00 - OH- 1.466e-011 1.421e-011 -10.834 -10.847 -0.014 -3.94 - H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.03 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.618 -119.618 0.000 32.22 -C(4) 1.161e+000 - CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 30.37 - HCO3- 7.498e-004 7.273e-004 -3.125 -3.138 -0.013 24.63 - CO3-2 5.590e-011 4.946e-011 -10.253 -10.306 -0.053 -4.01 -H(0) 1.296e-039 - H2 6.480e-040 6.481e-040 -39.188 -39.188 0.000 28.58 -O(0) 1.730e-014 - O2 8.652e-015 8.653e-015 -14.063 -14.063 0.000 30.33 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 47 atm) - - CH4(g) -116.82 -119.62 -2.80 CH4 - CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752. - H2(g) -36.09 -39.19 -3.10 H2 - H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578. - O2(g) -11.14 -14.06 -2.92 O2 - - -Reaction step 6. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 54.92 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.68e-001 liters/mole - P * Vm / RT: 0.60062 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.74 5.485e+001 0.713 2.839e+000 3.733e+000 8.941e-001 -H2O(g) -1.20 6.324e-002 0.506 3.316e-003 4.304e-003 9.878e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.267e+000 1.267e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.118 Charge balance - pe = 14.892 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 304 - Density (g/cm3) = 1.01613 - Volume (L) = 1.10006 - Activity of water = 0.978 - Ionic strength = 7.860e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.267e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 54.92 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110038e+002 - Total O = 5.803643e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.860e-004 7.626e-004 -3.105 -3.118 -0.013 0.00 - OH- 1.407e-011 1.363e-011 -10.852 -10.865 -0.014 -3.91 - H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.03 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.603 -119.603 0.000 32.22 -C(4) 1.267e+000 - CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 30.38 - HCO3- 7.860e-004 7.618e-004 -3.105 -3.118 -0.014 24.64 - CO3-2 5.655e-011 4.990e-011 -10.248 -10.302 -0.054 -3.94 -H(0) 1.271e-039 - H2 6.354e-040 6.355e-040 -39.197 -39.197 0.000 28.58 -O(0) 1.764e-014 - O2 8.822e-015 8.823e-015 -14.054 -14.054 0.000 30.32 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 55 atm) - - CH4(g) -116.82 -119.60 -2.79 CH4 - CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713. - H2(g) -36.10 -39.20 -3.10 H2 - H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506. - O2(g) -11.13 -14.05 -2.93 O2 - - -Reaction step 7. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 60.33 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.14e-001 liters/mole - P * Vm / RT: 0.52708 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.78 6.025e+001 0.684 3.733e+000 4.672e+000 9.397e-001 -H2O(g) -1.14 7.177e-002 0.447 4.304e-003 5.566e-003 1.262e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.328e+000 1.328e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.107 Charge balance - pe = 14.925 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 311 - Density (g/cm3) = 1.01711 - Volume (L) = 1.10449 - Activity of water = 0.977 - Ionic strength = 8.065e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.328e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 60.33 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.110013e+002 - Total O = 5.815578e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.065e-004 7.822e-004 -3.093 -3.107 -0.013 0.00 - OH- 1.378e-011 1.334e-011 -10.861 -10.875 -0.014 -3.89 - H2O 5.551e+001 9.774e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.758 -119.758 0.000 32.22 -C(4) 1.328e+000 - CO2 1.327e+000 1.327e+000 0.123 0.123 0.000 30.40 - HCO3- 8.065e-004 7.814e-004 -3.093 -3.107 -0.014 24.65 - CO3-2 5.699e-011 5.021e-011 -10.244 -10.299 -0.055 -3.90 -H(0) 1.143e-039 - H2 5.716e-040 5.718e-040 -39.243 -39.243 0.000 28.58 -O(0) 2.150e-014 - O2 1.075e-014 1.075e-014 -13.968 -13.968 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 60 atm) - - CH4(g) -116.98 -119.76 -2.78 CH4 - CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684. - H2(g) -36.14 -39.24 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447. - O2(g) -11.04 -13.97 -2.93 O2 - - -Reaction step 8. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 63.59 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.77e-001 liters/mole - P * Vm / RT: 0.46002 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.80 6.351e+001 0.666 4.672e+000 5.643e+000 9.703e-001 -H2O(g) -1.10 8.034e-002 0.400 5.566e-003 7.138e-003 1.572e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.357e+000 1.357e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 14.945 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 315 - Density (g/cm3) = 1.01762 - Volume (L) = 1.10663 - Activity of water = 0.977 - Ionic strength = 8.167e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.357e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 63.59 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 41 - Total H = 1.109982e+002 - Total O = 5.821352e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.167e-004 7.919e-004 -3.088 -3.101 -0.013 0.00 - OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.88 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.866 -119.866 0.000 32.22 -C(4) 1.357e+000 - CO2 1.357e+000 1.357e+000 0.132 0.133 0.000 30.40 - HCO3- 8.167e-004 7.911e-004 -3.088 -3.102 -0.014 24.65 - CO3-2 5.724e-011 5.040e-011 -10.242 -10.298 -0.055 -3.87 -H(0) 1.065e-039 - H2 5.326e-040 5.327e-040 -39.274 -39.274 0.000 28.58 -O(0) 2.458e-014 - O2 1.229e-014 1.229e-014 -13.910 -13.910 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 64 atm) - - CH4(g) -117.09 -119.87 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666. - H2(g) -36.17 -39.27 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400. - O2(g) -10.98 -13.91 -2.93 O2 - - -Reaction step 9. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.01 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.51e-001 liters/mole - P * Vm / RT: 0.40010 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.492e+001 0.658 5.643e+000 6.632e+000 9.893e-001 -H2O(g) -1.05 8.863e-002 0.363 7.138e-003 9.055e-003 1.917e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.368e+000 1.368e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.955 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01781 - Volume (L) = 1.10736 - Activity of water = 0.977 - Ionic strength = 8.205e-004 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.368e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.01 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 - Total H = 1.109943e+002 - Total O = 5.823291e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.205e-004 7.955e-004 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.935 -119.935 0.000 32.22 -C(4) 1.368e+000 - CO2 1.367e+000 1.368e+000 0.136 0.136 0.000 30.41 - HCO3- 8.205e-004 7.947e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 1.021e-039 - H2 5.103e-040 5.104e-040 -39.292 -39.292 0.000 28.58 -O(0) 2.668e-014 - O2 1.334e-014 1.334e-014 -13.875 -13.875 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.16 -119.93 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658. - H2(g) -36.19 -39.29 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363. - O2(g) -10.94 -13.87 -2.93 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.15 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.31e-001 liters/mole - P * Vm / RT: 0.34840 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.505e+001 0.657 6.632e+000 7.631e+000 9.992e-001 -H2O(g) -1.01 9.664e-002 0.333 9.055e-003 1.134e-002 2.283e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.369e+000 1.369e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.958 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01782 - Volume (L) = 1.10737 - Activity of water = 0.977 - Ionic strength = 8.208e-004 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.369e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.15 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 - Total H = 1.109898e+002 - Total O = 5.823224e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.208e-004 7.958e-004 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -119.958 -119.957 0.000 32.22 -C(4) 1.369e+000 - CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41 - HCO3- 8.208e-004 7.950e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-011 5.049e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 1.007e-039 - H2 5.036e-040 5.036e-040 -39.298 -39.298 0.000 28.58 -O(0) 2.740e-014 - O2 1.370e-014 1.370e-014 -13.863 -13.863 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.18 -119.96 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.20 -39.30 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333. - O2(g) -10.93 -13.86 -2.93 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.13 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.16e-001 liters/mole - P * Vm / RT: 0.30790 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.503e+001 0.657 7.631e+000 8.632e+000 1.001e+000 -H2O(g) -0.98 1.053e-001 0.306 1.134e-002 1.398e-002 2.639e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.368e+000 1.368e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.966 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01782 - Volume (L) = 1.10728 - Activity of water = 0.977 - Ionic strength = 8.206e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.368e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.13 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 - Total H = 1.109845e+002 - Total O = 5.822836e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.206e-004 7.957e-004 -3.086 -3.099 -0.013 0.00 - OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.015 -120.015 0.000 32.22 -C(4) 1.368e+000 - CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41 - HCO3- 8.206e-004 7.949e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-011 5.049e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 9.744e-040 - H2 4.872e-040 4.873e-040 -39.312 -39.312 0.000 28.58 -O(0) 2.927e-014 - O2 1.463e-014 1.464e-014 -13.835 -13.835 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.24 -120.01 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.21 -39.31 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306. - O2(g) -10.90 -13.83 -2.93 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.12 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.04e-001 liters/mole - P * Vm / RT: 0.27579 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.500e+001 0.657 8.632e+000 9.633e+000 1.001e+000 -H2O(g) -0.94 1.148e-001 0.280 1.398e-002 1.701e-002 3.030e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.367e+000 1.367e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.099 Charge balance - pe = 14.998 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 317 - Density (g/cm3) = 1.01780 - Volume (L) = 1.10711 - Activity of water = 0.977 - Ionic strength = 8.202e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.367e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.12 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 45 - Total H = 1.109784e+002 - Total O = 5.822254e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.202e-004 7.953e-004 -3.086 -3.099 -0.013 0.00 - OH- 1.360e-011 1.317e-011 -10.866 -10.881 -0.014 -3.87 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.274 -120.274 0.000 32.22 -C(4) 1.367e+000 - CO2 1.366e+000 1.367e+000 0.136 0.136 0.000 30.41 - HCO3- 8.202e-004 7.945e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.736e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 8.395e-040 - H2 4.198e-040 4.198e-040 -39.377 -39.377 0.000 28.58 -O(0) 3.943e-014 - O2 1.972e-014 1.972e-014 -13.705 -13.705 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.50 -120.27 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. - H2(g) -36.28 -39.38 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280. - O2(g) -10.77 -13.71 -2.93 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.38e-002 liters/mole - P * Vm / RT: 0.24970 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.497e+001 0.656 9.633e+000 1.064e+001 1.002e+000 -H2O(g) -0.90 1.250e-001 0.257 1.701e-002 2.047e-002 3.462e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.365e+000 1.365e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 14.998 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01777 - Volume (L) = 1.10689 - Activity of water = 0.977 - Ionic strength = 8.197e-004 - Mass of water (kg) = 9.996e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.365e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 - Total H = 1.109715e+002 - Total O = 5.821501e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.196e-004 7.947e-004 -3.086 -3.100 -0.013 0.00 - OH- 1.361e-011 1.317e-011 -10.866 -10.880 -0.014 -3.87 - H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.278 -120.278 0.000 32.22 -C(4) 1.365e+000 - CO2 1.364e+000 1.365e+000 0.135 0.135 0.000 30.41 - HCO3- 8.197e-004 7.939e-004 -3.086 -3.100 -0.014 24.65 - CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 8.382e-040 - H2 4.191e-040 4.192e-040 -39.378 -39.378 0.000 28.58 -O(0) 3.956e-014 - O2 1.978e-014 1.978e-014 -13.704 -13.704 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.50 -120.28 -2.78 CH4 - CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656. - H2(g) -36.28 -39.38 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257. - O2(g) -10.77 -13.70 -2.93 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.08 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 8.57e-002 liters/mole - P * Vm / RT: 0.22810 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.495e+001 0.655 1.064e+001 1.164e+001 1.002e+000 -H2O(g) -0.87 1.362e-001 0.236 2.047e-002 2.440e-002 3.933e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.363e+000 1.362e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 15.044 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01775 - Volume (L) = 1.10664 - Activity of water = 0.977 - Ionic strength = 8.190e-004 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.363e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.08 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 - Total H = 1.109636e+002 - Total O = 5.820638e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.190e-004 7.941e-004 -3.087 -3.100 -0.013 0.00 - OH- 1.362e-011 1.319e-011 -10.866 -10.880 -0.014 -3.87 - H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.650 -120.650 0.000 32.22 -C(4) 1.363e+000 - CO2 1.362e+000 1.362e+000 0.134 0.134 0.000 30.41 - HCO3- 8.190e-004 7.933e-004 -3.087 -3.101 -0.014 24.65 - CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 6.768e-040 - H2 3.384e-040 3.385e-040 -39.471 -39.470 0.000 28.58 -O(0) 6.068e-014 - O2 3.034e-014 3.034e-014 -13.518 -13.518 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.87 -120.65 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. - H2(g) -36.37 -39.47 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236. - O2(g) -10.58 -13.52 -2.93 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.06 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.89e-002 liters/mole - P * Vm / RT: 0.20991 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.491e+001 0.655 1.164e+001 1.264e+001 1.002e+000 -H2O(g) -0.83 1.481e-001 0.217 2.440e-002 2.884e-002 4.442e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.361e+000 1.360e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 15.036 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01772 - Volume (L) = 1.10639 - Activity of water = 0.977 - Ionic strength = 8.183e-004 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.361e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.06 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 - Total H = 1.109547e+002 - Total O = 5.819739e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.183e-004 7.934e-004 -3.087 -3.100 -0.013 0.00 - OH- 1.363e-011 1.320e-011 -10.865 -10.880 -0.014 -3.87 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.592 -120.592 0.000 32.22 -C(4) 1.361e+000 - CO2 1.360e+000 1.360e+000 0.134 0.134 0.000 30.41 - HCO3- 8.183e-004 7.926e-004 -3.087 -3.101 -0.014 24.65 - CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 -H(0) 7.002e-040 - H2 3.501e-040 3.502e-040 -39.456 -39.456 0.000 28.58 -O(0) 5.670e-014 - O2 2.835e-014 2.836e-014 -13.547 -13.547 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.81 -120.59 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. - H2(g) -36.35 -39.46 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217. - O2(g) -10.61 -13.55 -2.93 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.04 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.31e-002 liters/mole - P * Vm / RT: 0.19439 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.488e+001 0.654 1.264e+001 1.364e+001 1.002e+000 -H2O(g) -0.79 1.609e-001 0.200 2.884e-002 3.383e-002 4.986e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.359e+000 1.358e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 15.022 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01770 - Volume (L) = 1.10616 - Activity of water = 0.977 - Ionic strength = 8.178e-004 - Mass of water (kg) = 9.994e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.359e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.04 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 - Total H = 1.109448e+002 - Total O = 5.818879e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.178e-004 7.929e-004 -3.087 -3.101 -0.013 0.00 - OH- 1.364e-011 1.320e-011 -10.865 -10.879 -0.014 -3.87 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.483 -120.483 0.000 32.22 -C(4) 1.359e+000 - CO2 1.358e+000 1.358e+000 0.133 0.133 0.000 30.41 - HCO3- 8.178e-004 7.922e-004 -3.087 -3.101 -0.014 24.65 - CO3-2 5.734e-011 5.048e-011 -10.242 -10.297 -0.055 -3.86 -H(0) 7.458e-040 - H2 3.729e-040 3.730e-040 -39.428 -39.428 0.000 28.58 -O(0) 4.998e-014 - O2 2.499e-014 2.500e-014 -13.602 -13.602 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.71 -120.48 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654. - H2(g) -36.33 -39.43 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200. - O2(g) -10.67 -13.60 -2.93 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 65.02 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.81e-002 liters/mole - P * Vm / RT: 0.18101 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.81 6.485e+001 0.654 1.364e+001 1.464e+001 1.001e+000 -H2O(g) -0.76 1.744e-001 0.184 3.383e-002 3.939e-002 5.562e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.358e+000 1.357e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 15.042 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 316 - Density (g/cm3) = 1.01768 - Volume (L) = 1.10598 - Activity of water = 0.977 - Ionic strength = 8.176e-004 - Mass of water (kg) = 9.993e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.358e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 65.02 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 - Total H = 1.109337e+002 - Total O = 5.818137e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.176e-004 7.927e-004 -3.087 -3.101 -0.013 0.00 - OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.87 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.645 -120.645 0.000 32.22 -C(4) 1.358e+000 - CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 30.41 - HCO3- 8.176e-004 7.919e-004 -3.087 -3.101 -0.014 24.65 - CO3-2 5.734e-011 5.048e-011 -10.242 -10.297 -0.055 -3.86 -H(0) 6.794e-040 - H2 3.397e-040 3.397e-040 -39.469 -39.469 0.000 28.58 -O(0) 6.024e-014 - O2 3.012e-014 3.013e-014 -13.521 -13.521 0.000 30.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 65 atm) - - CH4(g) -117.87 -120.65 -2.78 CH4 - CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654. - H2(g) -36.37 -39.47 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184. - O2(g) -10.59 -13.52 -2.93 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 70.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.38e-002 liters/mole - P * Vm / RT: 0.18425 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.85 7.047e+001 0.611 1.464e+001 1.563e+001 9.891e-001 -H2O(g) -0.69 2.037e-001 0.159 3.939e-002 4.519e-002 5.794e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.369e+000 1.368e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.098 Charge balance - pe = 15.016 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 318 - Density (g/cm3) = 1.01805 - Volume (L) = 1.10647 - Activity of water = 0.977 - Ionic strength = 8.231e-004 - Mass of water (kg) = 9.992e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.369e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 70.67 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 56 - Total H = 1.109221e+002 - Total O = 5.819732e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.231e-004 7.980e-004 -3.085 -3.098 -0.013 0.00 - OH- 1.362e-011 1.318e-011 -10.866 -10.880 -0.014 -3.85 - H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.01 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.415 -120.415 0.000 32.22 -C(4) 1.369e+000 - CO2 1.368e+000 1.369e+000 0.136 0.136 0.000 30.42 - HCO3- 8.231e-004 7.972e-004 -3.085 -3.098 -0.014 24.66 - CO3-2 5.773e-011 5.081e-011 -10.239 -10.294 -0.056 -3.81 -H(0) 7.707e-040 - H2 3.853e-040 3.854e-040 -39.414 -39.414 0.000 28.57 -O(0) 4.624e-014 - O2 2.312e-014 2.313e-014 -13.636 -13.636 0.000 30.30 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 71 atm) - - CH4(g) -117.64 -120.41 -2.77 CH4 - CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611. - H2(g) -36.31 -39.41 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159. - O2(g) -10.70 -13.64 -2.94 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 80.58 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.00e-002 liters/mole - P * Vm / RT: 0.19762 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.90 8.033e+001 0.550 1.563e+001 1.661e+001 9.827e-001 -H2O(g) -0.61 2.480e-001 0.131 4.519e-002 5.130e-002 6.116e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.387e+000 1.385e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.093 Charge balance - pe = 15.038 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 321 - Density (g/cm3) = 1.01867 - Volume (L) = 1.10727 - Activity of water = 0.976 - Ionic strength = 8.324e-004 - Mass of water (kg) = 9.991e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.387e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 80.58 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 58 - Total H = 1.109098e+002 - Total O = 5.822575e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.324e-004 8.069e-004 -3.080 -3.093 -0.014 0.00 - OH- 1.359e-011 1.315e-011 -10.867 -10.881 -0.014 -3.82 - H2O 5.551e+001 9.764e-001 1.744 -0.010 0.000 18.00 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.553 -120.553 0.000 32.22 -C(4) 1.387e+000 - CO2 1.386e+000 1.386e+000 0.142 0.142 0.000 30.44 - HCO3- 8.324e-004 8.061e-004 -3.080 -3.094 -0.014 24.67 - CO3-2 5.843e-011 5.138e-011 -10.233 -10.289 -0.056 -3.73 -H(0) 7.039e-040 - H2 3.519e-040 3.520e-040 -39.454 -39.453 0.000 28.57 -O(0) 5.426e-014 - O2 2.713e-014 2.714e-014 -13.567 -13.566 0.000 30.28 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 81 atm) - - CH4(g) -117.79 -120.55 -2.76 CH4 - CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550. - H2(g) -36.35 -39.45 -3.10 H2 - H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131. - O2(g) -10.62 -13.57 -2.94 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 94.97 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.67e-002 liters/mole - P * Vm / RT: 0.21993 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.466e+001 0.483 1.661e+001 1.759e+001 9.774e-001 -H2O(g) -0.51 3.106e-001 0.106 5.130e-002 5.772e-002 6.422e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.409e+000 1.408e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.087 Charge balance - pe = 15.054 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 326 - Density (g/cm3) = 1.01954 - Volume (L) = 1.10827 - Activity of water = 0.976 - Ionic strength = 8.451e-004 - Mass of water (kg) = 9.989e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 1.409e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 94.97 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 63 - Total H = 1.108970e+002 - Total O = 5.826447e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.451e-004 8.190e-004 -3.073 -3.087 -0.014 0.00 - OH- 1.355e-011 1.311e-011 -10.868 -10.882 -0.014 -3.77 - H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 17.99 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.629 -120.629 0.000 32.22 -C(4) 1.409e+000 - CO2 1.409e+000 1.409e+000 0.149 0.149 0.000 30.47 - HCO3- 8.451e-004 8.182e-004 -3.073 -3.087 -0.014 24.68 - CO3-2 5.944e-011 5.223e-011 -10.226 -10.282 -0.056 -3.62 -H(0) 6.635e-040 - H2 3.317e-040 3.318e-040 -39.479 -39.479 0.000 28.56 -O(0) 5.921e-014 - O2 2.960e-014 2.961e-014 -13.529 -13.529 0.000 30.26 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 95 atm) - - CH4(g) -117.88 -120.63 -2.75 CH4 - CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483. - H2(g) -36.38 -39.48 -3.10 H2 - H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106. - O2(g) -10.58 -13.53 -2.95 O2 - - -Reaction step 21. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 114.89 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.37e-002 liters/mole - P * Vm / RT: 0.25209 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.06 1.145e+002 0.417 1.759e+001 1.856e+001 9.719e-001 -H2O(g) -0.40 3.970e-001 0.084 5.772e-002 6.438e-002 6.653e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.438e+000 1.436e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.078 Charge balance - pe = 15.072 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 333 - Density (g/cm3) = 1.02070 - Volume (L) = 1.10947 - Activity of water = 0.976 - Ionic strength = 8.619e-004 - Mass of water (kg) = 9.988e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.438e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 114.89 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 78 - Total H = 1.108837e+002 - Total O = 5.831412e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.619e-004 8.351e-004 -3.065 -3.078 -0.014 0.00 - OH- 1.352e-011 1.308e-011 -10.869 -10.883 -0.014 -3.70 - H2O 5.551e+001 9.755e-001 1.744 -0.011 0.000 17.98 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.710 -120.710 0.000 32.22 -C(4) 1.438e+000 - CO2 1.437e+000 1.437e+000 0.157 0.158 0.000 30.52 - HCO3- 8.619e-004 8.342e-004 -3.065 -3.079 -0.014 24.70 - CO3-2 6.085e-011 5.341e-011 -10.216 -10.272 -0.057 -3.46 -H(0) 6.200e-040 - H2 3.100e-040 3.100e-040 -39.509 -39.509 0.000 28.55 -O(0) 6.497e-014 - O2 3.249e-014 3.249e-014 -13.488 -13.488 0.000 30.24 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 115 atm) - - CH4(g) -117.98 -120.71 -2.73 CH4 - CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417. - H2(g) -36.41 -39.51 -3.10 H2 - H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084. - O2(g) -10.52 -13.49 -2.97 O2 - - -Reaction step 22. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 141.57 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.10e-002 liters/mole - P * Vm / RT: 0.29521 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.15 1.411e+002 0.359 1.856e+001 1.953e+001 9.660e-001 -H2O(g) -0.29 5.140e-001 0.066 6.438e-002 7.117e-002 6.790e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.472e+000 1.470e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.068 Charge balance - pe = 15.058 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 341 - Density (g/cm3) = 1.02219 - Volume (L) = 1.11082 - Activity of water = 0.975 - Ionic strength = 8.835e-004 - Mass of water (kg) = 9.987e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.472e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 141.57 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 90 - Total H = 1.108701e+002 - Total O = 5.837529e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.835e-004 8.558e-004 -3.054 -3.068 -0.014 0.00 - OH- 1.350e-011 1.305e-011 -10.870 -10.884 -0.015 -3.60 - H2O 5.551e+001 9.750e-001 1.744 -0.011 0.000 17.96 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -120.520 -120.519 0.000 32.22 -C(4) 1.472e+000 - CO2 1.471e+000 1.471e+000 0.168 0.168 0.000 30.58 - HCO3- 8.835e-004 8.549e-004 -3.054 -3.068 -0.014 24.73 - CO3-2 6.276e-011 5.502e-011 -10.202 -10.260 -0.057 -3.25 -H(0) 6.734e-040 - H2 3.367e-040 3.368e-040 -39.473 -39.473 0.000 28.54 -O(0) 5.201e-014 - O2 2.600e-014 2.601e-014 -13.585 -13.585 0.000 30.20 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 142 atm) - - CH4(g) -117.82 -120.52 -2.70 CH4 - CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359. - H2(g) -36.37 -39.47 -3.10 H2 - H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066. - O2(g) -10.60 -13.58 -2.98 O2 - - -Reaction step 23. - -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 176.48 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.86e-002 liters/mole - P * Vm / RT: 0.35071 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.25 1.758e+002 0.309 1.953e+001 2.049e+001 9.600e-001 -H2O(g) -0.17 6.691e-001 0.052 7.117e-002 7.798e-002 6.812e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.512e+000 1.510e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.055 Charge balance - pe = 16.266 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 351 - Density (g/cm3) = 1.02408 - Volume (L) = 1.11229 - Activity of water = 0.974 - Ionic strength = 9.109e-004 - Mass of water (kg) = 9.986e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.512e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 176.48 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.108565e+002 - Total O = 5.844853e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.109e-004 8.820e-004 -3.041 -3.055 -0.014 0.00 - OH- 1.349e-011 1.304e-011 -10.870 -10.885 -0.015 -3.48 - H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.93 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.090 -130.090 0.000 32.22 -C(4) 1.512e+000 - CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 30.65 - HCO3- 9.109e-004 8.811e-004 -3.041 -3.055 -0.014 24.76 - CO3-2 6.532e-011 5.716e-011 -10.185 -10.243 -0.058 -2.98 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -41.880 -41.880 0.000 28.53 -O(0) 3.155e-009 - O2 1.577e-009 1.578e-009 -8.802 -8.802 0.000 30.15 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 176 atm) - - CH4(g) -127.42 -130.09 -2.67 CH4 - CO2(g) 1.57 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309. - H2(g) -38.78 -41.88 -3.10 H2 - H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052. - O2(g) -5.80 -8.80 -3.00 O2 - - -Reaction step 24. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 221.42 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.65e-002 liters/mole - P * Vm / RT: 0.42038 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.34 2.206e+002 0.269 2.049e+001 2.144e+001 9.538e-001 -H2O(g) -0.06 8.709e-001 0.041 7.798e-002 8.468e-002 6.698e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.559e+000 1.556e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.039 Charge balance - pe = 16.281 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 365 - Density (g/cm3) = 1.02642 - Volume (L) = 1.11382 - Activity of water = 0.973 - Ionic strength = 9.454e-004 - Mass of water (kg) = 9.985e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.559e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 221.42 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.108431e+002 - Total O = 5.853427e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.454e-004 9.150e-004 -3.024 -3.039 -0.014 0.00 - OH- 1.350e-011 1.304e-011 -10.870 -10.885 -0.015 -3.34 - H2O 5.551e+001 9.735e-001 1.744 -0.012 0.000 17.89 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.098 -130.098 0.000 32.22 -C(4) 1.559e+000 - CO2 1.558e+000 1.558e+000 0.193 0.193 0.000 30.75 - HCO3- 9.454e-004 9.139e-004 -3.024 -3.039 -0.015 24.81 - CO3-2 6.870e-011 5.999e-011 -10.163 -10.222 -0.059 -2.65 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -41.901 -41.901 0.000 28.51 -O(0) 3.155e-009 - O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 30.09 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 221 atm) - - CH4(g) -127.48 -130.10 -2.62 CH4 - CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269. - H2(g) -38.80 -41.90 -3.10 H2 - H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041. - O2(g) -5.77 -8.80 -3.03 O2 - - -Reaction step 25. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 278.60 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.45e-002 liters/mole - P * Vm / RT: 0.50649 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.44 2.775e+002 0.238 2.144e+001 2.239e+001 9.476e-001 -H2O(g) 0.05 1.129e+000 0.033 8.468e-002 9.110e-002 6.422e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.611e+000 1.609e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.019 Charge balance - pe = 16.299 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 381 - Density (g/cm3) = 1.02928 - Volume (L) = 1.11534 - Activity of water = 0.973 - Ionic strength = 9.887e-004 - Mass of water (kg) = 9.983e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.611e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 278.60 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.108302e+002 - Total O = 5.863266e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.887e-004 9.562e-004 -3.005 -3.019 -0.014 0.00 - OH- 1.353e-011 1.306e-011 -10.869 -10.884 -0.015 -3.15 - H2O 5.551e+001 9.726e-001 1.744 -0.012 0.000 17.85 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.110 -130.110 0.000 32.22 -C(4) 1.611e+000 - CO2 1.610e+000 1.611e+000 0.207 0.207 0.000 30.86 - HCO3- 9.887e-004 9.551e-004 -3.005 -3.020 -0.015 24.86 - CO3-2 7.313e-011 6.370e-011 -10.136 -10.196 -0.060 -2.24 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -41.928 -41.928 0.000 28.48 -O(0) 3.155e-009 - O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 30.02 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 279 atm) - - CH4(g) -127.54 -130.11 -2.57 CH4 - CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238. - H2(g) -38.83 -41.93 -3.10 H2 - H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033. - O2(g) -5.73 -8.80 -3.07 O2 - - -Reaction step 26. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 350.78 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.27e-002 liters/mole - P * Vm / RT: 0.61193 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.54 3.493e+002 0.215 2.239e+001 2.333e+001 9.416e-001 -H2O(g) 0.16 1.453e+000 0.027 9.110e-002 9.706e-002 5.959e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.670e+000 1.667e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.997 Charge balance - pe = 16.320 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 402 - Density (g/cm3) = 1.03276 - Volume (L) = 1.11674 - Activity of water = 0.972 - Ionic strength = 1.043e-003 - Mass of water (kg) = 9.982e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.670e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 350.78 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.108183e+002 - Total O = 5.874341e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.043e-003 1.008e-003 -2.982 -2.997 -0.015 0.00 - OH- 1.360e-011 1.312e-011 -10.866 -10.882 -0.016 -2.93 - H2O 5.551e+001 9.716e-001 1.744 -0.013 0.000 17.79 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.127 -130.127 0.000 32.22 -C(4) 1.670e+000 - CO2 1.669e+000 1.669e+000 0.222 0.223 0.000 31.00 - HCO3- 1.043e-003 1.007e-003 -2.982 -2.997 -0.015 24.93 - CO3-2 7.896e-011 6.857e-011 -10.103 -10.164 -0.061 -1.73 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -41.961 -41.961 0.000 28.46 -O(0) 3.156e-009 - O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 29.93 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 351 atm) - - CH4(g) -127.63 -130.13 -2.50 CH4 - CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215. - H2(g) -38.86 -41.96 -3.10 H2 - H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027. - O2(g) -5.69 -8.80 -3.11 O2 - - -Reaction step 27. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 441.56 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.10e-002 liters/mole - P * Vm / RT: 0.74053 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.64 4.397e+002 0.199 2.333e+001 2.427e+001 9.364e-001 -H2O(g) 0.27 1.854e+000 0.023 9.706e-002 1.023e-001 5.280e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.734e+000 1.731e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.969 Charge balance - pe = 16.346 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 428 - Density (g/cm3) = 1.03693 - Volume (L) = 1.11786 - Activity of water = 0.971 - Ionic strength = 1.111e-003 - Mass of water (kg) = 9.981e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 1.734e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 441.56 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.108078e+002 - Total O = 5.886540e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.111e-003 1.073e-003 -2.954 -2.969 -0.015 0.00 - OH- 1.371e-011 1.321e-011 -10.863 -10.879 -0.016 -2.66 - H2O 5.551e+001 9.705e-001 1.744 -0.013 0.000 17.73 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.151 -130.151 0.000 32.22 -C(4) 1.734e+000 - CO2 1.733e+000 1.733e+000 0.239 0.239 0.000 31.16 - HCO3- 1.111e-003 1.072e-003 -2.954 -2.970 -0.016 25.01 - CO3-2 8.667e-011 7.498e-011 -10.062 -10.125 -0.063 -1.13 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.003 -42.002 0.000 28.42 -O(0) 3.156e-009 - O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 29.83 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 442 atm) - - CH4(g) -127.73 -130.15 -2.42 CH4 - CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199. - H2(g) -38.90 -42.00 -3.10 H2 - H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023. - O2(g) -5.63 -8.80 -3.17 O2 - - -Reaction step 28. - -Using solution 1. -Using gas phase 1. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 555.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.95e-002 liters/mole - P * Vm / RT: 0.89740 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.74 5.533e+002 0.191 2.427e+001 2.520e+001 9.324e-001 -H2O(g) 0.37 2.342e+000 0.019 1.023e-001 1.067e-001 4.352e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.802e+000 1.798e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.937 Charge balance - pe = 16.376 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 462 - Density (g/cm3) = 1.04192 - Volume (L) = 1.11847 - Activity of water = 0.969 - Ionic strength = 1.198e-003 - Mass of water (kg) = 9.981e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 1.802e+000 - Temperature (deg C) = 25.00 - Pressure (atm) = 555.67 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.107991e+002 - Total O = 5.899627e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.198e-003 1.156e-003 -2.921 -2.937 -0.016 0.00 - OH- 1.387e-011 1.335e-011 -10.858 -10.875 -0.017 -2.34 - H2O 5.551e+001 9.693e-001 1.744 -0.014 0.000 17.65 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -130.184 -130.184 0.000 32.22 -C(4) 1.802e+000 - CO2 1.801e+000 1.801e+000 0.255 0.256 0.000 31.35 - HCO3- 1.198e-003 1.155e-003 -2.921 -2.938 -0.016 25.10 - CO3-2 9.696e-011 8.351e-011 -10.013 -10.078 -0.065 -0.41 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.055 -42.055 0.000 28.38 -O(0) 3.156e-009 - O2 1.578e-009 1.579e-009 -8.802 -8.802 0.000 29.70 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 556 atm) - - CH4(g) -127.87 -130.18 -2.32 CH4 - CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191. - H2(g) -38.95 -42.05 -3.10 H2 - H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019. - O2(g) -5.56 -8.80 -3.24 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - USE solution 1 - USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 2 - 50 - USER_GRAPH 2 - -headings 50C - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.12 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.18e+002 liters/mole - P * Vm / RT: 0.99847 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 -H2O(g) -0.92 1.216e-001 0.998 0.000e+000 4.591e-003 4.591e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 6.632 Charge balance - pe = 9.262 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 0 - Density (g/cm3) = 0.98799 - Volume (L) = 1.01207 - Activity of water = 1.000 - Ionic strength = 2.341e-007 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 0.12 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 - Iterations = 17 - Total H = 1.110033e+002 - Total O = 5.550163e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.347e-007 2.346e-007 -6.629 -6.630 -0.000 -3.83 - H+ 2.335e-007 2.334e-007 -6.632 -6.632 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.23 -H(0) 1.838e-035 - H2 9.189e-036 9.189e-036 -35.037 -35.037 0.000 28.59 -O(0) 2.744e-015 - O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 31.93 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 0 atm) - - H2(g) -31.90 -35.04 -3.14 H2 - H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998. - O2(g) -11.83 -14.86 -3.03 O2 - - -Reaction step 2. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 17.01 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.44e+000 liters/mole - P * Vm / RT: 0.92377 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.23 1.687e+001 0.928 0.000e+000 6.887e-001 6.887e-001 -H2O(g) -0.85 1.398e-001 0.873 4.591e-003 5.709e-003 1.118e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.114e-001 3.113e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.395 Charge balance - pe = 12.494 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 260 - Density (g/cm3) = 0.99447 - Volume (L) = 1.03458 - Activity of water = 0.995 - Ionic strength = 4.121e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 3.114e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 17.01 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.110010e+002 - Total O = 5.612319e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.121e-004 4.025e-004 -3.385 -3.395 -0.010 0.00 - OH- 1.405e-010 1.371e-010 -9.852 -9.863 -0.011 -3.83 - H2O 5.551e+001 9.947e-001 1.744 -0.002 0.000 18.22 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -106.478 -106.478 0.000 32.22 -C(4) 3.114e-001 - CO2 3.110e-001 3.110e-001 -0.507 -0.507 0.000 25.53 - HCO3- 4.121e-004 4.023e-004 -3.385 -3.395 -0.010 25.67 - CO3-2 7.496e-011 6.807e-011 -10.125 -10.167 -0.042 -3.34 -H(0) 1.842e-035 - H2 9.211e-036 9.212e-036 -35.036 -35.036 0.000 28.58 -O(0) 2.617e-015 - O2 1.309e-015 1.309e-015 -14.883 -14.883 0.000 31.89 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 17 atm) - - CH4(g) -103.51 -106.48 -2.97 CH4 - CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928. - H2(g) -31.90 -35.04 -3.14 H2 - H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873. - O2(g) -11.84 -14.88 -3.04 O2 - - -Reaction step 3. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 32.76 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.87e-001 liters/mole - P * Vm / RT: 0.84874 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.51 3.260e+001 0.864 6.887e-001 1.448e+000 7.598e-001 -H2O(g) -0.79 1.613e-001 0.762 5.709e-003 7.169e-003 1.460e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.516e-001 5.516e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.269 Charge balance - pe = 12.741 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 348 - Density (g/cm3) = 0.99943 - Volume (L) = 1.05177 - Activity of water = 0.991 - Ionic strength = 5.525e-004 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 5.516e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 32.76 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.109981e+002 - Total O = 5.660216e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.525e-004 5.377e-004 -3.258 -3.269 -0.012 0.00 - OH- 1.065e-010 1.035e-010 -9.973 -9.985 -0.012 -3.84 - H2O 5.551e+001 9.906e-001 1.744 -0.004 0.000 18.21 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -107.208 -107.208 0.000 32.22 -C(4) 5.516e-001 - CO2 5.511e-001 5.511e-001 -0.259 -0.259 0.000 25.68 - HCO3- 5.525e-004 5.374e-004 -3.258 -3.270 -0.012 25.70 - CO3-2 7.735e-011 6.923e-011 -10.112 -10.160 -0.048 -3.20 -H(0) 1.036e-035 - H2 5.179e-036 5.179e-036 -35.286 -35.286 0.000 28.57 -O(0) 7.959e-015 - O2 3.979e-015 3.980e-015 -14.400 -14.400 0.000 31.85 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 33 atm) - - CH4(g) -104.25 -107.21 -2.96 CH4 - CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864. - H2(g) -32.15 -35.29 -3.14 H2 - H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762. - O2(g) -11.35 -14.40 -3.05 O2 - - -Reaction step 4. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 46.91 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.39e-001 liters/mole - P * Vm / RT: 0.77598 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.67 4.672e+001 0.809 1.448e+000 2.270e+000 8.220e-001 -H2O(g) -0.73 1.860e-001 0.665 7.169e-003 9.040e-003 1.871e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.297e-001 7.295e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.207 Charge balance - pe = 12.814 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 402 - Density (g/cm3) = 1.00312 - Volume (L) = 1.06438 - Activity of water = 0.988 - Ionic strength = 6.388e-004 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 7.297e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 46.91 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.109944e+002 - Total O = 5.695624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.388e-004 6.207e-004 -3.195 -3.207 -0.013 0.00 - OH- 9.326e-011 9.049e-011 -10.030 -10.043 -0.013 -3.86 - H2O 5.551e+001 9.876e-001 1.744 -0.005 0.000 18.20 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -107.182 -107.182 0.000 32.22 -C(4) 7.297e-001 - CO2 7.290e-001 7.291e-001 -0.137 -0.137 0.000 25.82 - HCO3- 6.388e-004 6.201e-004 -3.195 -3.208 -0.013 25.72 - CO3-2 7.915e-011 7.029e-011 -10.102 -10.153 -0.052 -3.07 -H(0) 9.693e-036 - H2 4.847e-036 4.847e-036 -35.315 -35.314 0.000 28.57 -O(0) 8.780e-015 - O2 4.390e-015 4.391e-015 -14.358 -14.357 0.000 31.82 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 47 atm) - - CH4(g) -104.24 -107.18 -2.94 CH4 - CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809. - H2(g) -32.18 -35.31 -3.14 H2 - H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665. - O2(g) -11.30 -14.36 -3.06 O2 - - -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 59.16 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.17e-001 liters/mole - P * Vm / RT: 0.70724 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.77 5.895e+001 0.763 2.270e+000 3.143e+000 8.727e-001 -H2O(g) -0.67 2.136e-001 0.583 9.040e-003 1.139e-002 2.350e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.571e-001 8.569e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.171 Charge balance - pe = 12.830 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 438 - Density (g/cm3) = 1.00578 - Volume (L) = 1.07329 - Activity of water = 0.985 - Ionic strength = 6.954e-004 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 8.571e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 59.16 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.109897e+002 - Total O = 5.720858e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.954e-004 6.749e-004 -3.158 -3.171 -0.013 0.00 - OH- 8.656e-011 8.388e-011 -10.063 -10.076 -0.014 -3.87 - H2O 5.551e+001 9.854e-001 1.744 -0.006 0.000 18.19 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -106.955 -106.955 0.000 32.22 -C(4) 8.571e-001 - CO2 8.564e-001 8.565e-001 -0.067 -0.067 0.000 25.93 - HCO3- 6.954e-004 6.743e-004 -3.158 -3.171 -0.013 25.74 - CO3-2 8.058e-011 7.121e-011 -10.094 -10.147 -0.054 -2.97 -H(0) 1.051e-035 - H2 5.256e-036 5.257e-036 -35.279 -35.279 0.000 28.56 -O(0) 7.255e-015 - O2 3.628e-015 3.628e-015 -14.440 -14.440 0.000 31.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 59 atm) - - CH4(g) -104.02 -106.95 -2.93 CH4 - CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763. - H2(g) -32.14 -35.28 -3.14 H2 - H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583. - O2(g) -11.38 -14.44 -3.06 O2 - - -Reaction step 6. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 69.46 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.46e-001 liters/mole - P * Vm / RT: 0.64379 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.84 6.921e+001 0.724 3.143e+000 4.054e+000 9.112e-001 -H2O(g) -0.61 2.438e-001 0.513 1.139e-002 1.428e-002 2.890e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.459e-001 9.456e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.148 Charge balance - pe = 2.287 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 462 - Density (g/cm3) = 1.00768 - Volume (L) = 1.07942 - Activity of water = 0.984 - Ionic strength = 7.333e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 9.459e-001 - Temperature (deg C) = 50.00 - Pressure (atm) = 69.46 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 - Total H = 1.109839e+002 - Total O = 5.738322e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.333e-004 7.111e-004 -3.135 -3.148 -0.013 0.00 - OH- 8.280e-011 8.018e-011 -10.082 -10.096 -0.014 -3.88 - H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.18 -C(-4) 4.077e-023 - CH4 4.077e-023 4.078e-023 -22.390 -22.390 0.000 32.22 -C(4) 9.459e-001 - CO2 9.452e-001 9.453e-001 -0.024 -0.024 0.000 26.03 - HCO3- 7.333e-004 7.104e-004 -3.135 -3.148 -0.014 25.75 - CO3-2 8.172e-011 7.199e-011 -10.088 -10.143 -0.055 -2.89 -H(0) 1.409e-014 - H2 7.045e-015 7.046e-015 -14.152 -14.152 0.000 28.55 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.705 -56.705 0.000 31.77 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 69 atm) - - CH4(g) -19.47 -22.39 -2.92 CH4 - CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724. - H2(g) -11.02 -14.15 -3.14 H2 - H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513. - O2(g) -53.63 -56.70 -3.07 O2 - - -Reaction step 7. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 77.92 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.00e-001 liters/mole - P * Vm / RT: 0.58640 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.89 7.765e+001 0.693 4.054e+000 4.993e+000 9.391e-001 -H2O(g) -0.56 2.762e-001 0.455 1.428e-002 1.776e-002 3.484e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.007e+000 1.007e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.133 Charge balance - pe = 2.340 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 478 - Density (g/cm3) = 1.00901 - Volume (L) = 1.08355 - Activity of water = 0.983 - Ionic strength = 7.588e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.007e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 77.92 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.109769e+002 - Total O = 5.750161e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.588e-004 7.355e-004 -3.120 -3.133 -0.014 0.00 - OH- 8.057e-011 7.798e-011 -10.094 -10.108 -0.014 -3.89 - H2O 5.551e+001 9.829e-001 1.744 -0.008 0.000 18.17 -C(-4) 2.117e-023 - CH4 2.117e-023 2.117e-023 -22.674 -22.674 0.000 32.22 -C(4) 1.007e+000 - CO2 1.006e+000 1.006e+000 0.003 0.003 0.000 26.11 - HCO3- 7.588e-004 7.348e-004 -3.120 -3.134 -0.014 25.77 - CO3-2 8.262e-011 7.264e-011 -10.083 -10.139 -0.056 -2.82 -H(0) 1.170e-014 - H2 5.850e-015 5.852e-015 -14.233 -14.233 0.000 28.55 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.552 -56.552 0.000 31.75 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 78 atm) - - CH4(g) -19.76 -22.67 -2.92 CH4 - CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693. - H2(g) -11.10 -14.23 -3.14 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455. - O2(g) -53.48 -56.55 -3.08 O2 - - -Reaction step 8. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 84.81 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.67e-001 liters/mole - P * Vm / RT: 0.53543 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.93 8.450e+001 0.668 4.993e+000 5.952e+000 9.582e-001 -H2O(g) -0.51 3.108e-001 0.406 1.776e-002 2.189e-002 4.125e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.049e+000 1.048e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.124 Charge balance - pe = 2.330 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 488 - Density (g/cm3) = 1.00995 - Volume (L) = 1.08631 - Activity of water = 0.982 - Ionic strength = 7.764e-004 - Mass of water (kg) = 9.996e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.049e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 84.81 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109687e+002 - Total O = 5.758104e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.764e-004 7.523e-004 -3.110 -3.124 -0.014 0.00 - OH- 7.920e-011 7.662e-011 -10.101 -10.116 -0.014 -3.90 - H2O 5.551e+001 9.822e-001 1.744 -0.008 0.000 18.17 -C(-4) 3.171e-023 - CH4 3.171e-023 3.172e-023 -22.499 -22.499 0.000 32.22 -C(4) 1.049e+000 - CO2 1.048e+000 1.048e+000 0.020 0.020 0.000 26.18 - HCO3- 7.764e-004 7.515e-004 -3.110 -3.124 -0.014 25.78 - CO3-2 8.333e-011 7.317e-011 -10.079 -10.136 -0.056 -2.76 -H(0) 1.275e-014 - H2 6.375e-015 6.376e-015 -14.196 -14.195 0.000 28.55 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.633 -56.633 0.000 31.74 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 85 atm) - - CH4(g) -19.59 -22.50 -2.91 CH4 - CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668. - H2(g) -11.06 -14.20 -3.14 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406. - O2(g) -53.55 -56.63 -3.08 O2 - - -Reaction step 9. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 90.48 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.44e-001 liters/mole - P * Vm / RT: 0.49099 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.95 9.013e+001 0.648 5.952e+000 6.922e+000 9.708e-001 -H2O(g) -0.46 3.475e-001 0.365 2.189e-002 2.669e-002 4.804e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.078e+000 1.078e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.117 Charge balance - pe = 2.454 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 496 - Density (g/cm3) = 1.01063 - Volume (L) = 1.08818 - Activity of water = 0.982 - Ionic strength = 7.887e-004 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.078e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 90.48 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.109590e+002 - Total O = 5.763458e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.887e-004 7.641e-004 -3.103 -3.117 -0.014 0.00 - OH- 7.832e-011 7.576e-011 -10.106 -10.121 -0.014 -3.90 - H2O 5.551e+001 9.817e-001 1.744 -0.008 0.000 18.16 -C(-4) 3.740e-024 - CH4 3.740e-024 3.741e-024 -23.427 -23.427 0.000 32.22 -C(4) 1.078e+000 - CO2 1.077e+000 1.077e+000 0.032 0.032 0.000 26.23 - HCO3- 7.887e-004 7.633e-004 -3.103 -3.117 -0.014 25.78 - CO3-2 8.391e-011 7.361e-011 -10.076 -10.133 -0.057 -2.72 -H(0) 7.390e-015 - H2 3.695e-015 3.695e-015 -14.432 -14.432 0.000 28.54 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -56.164 -56.164 0.000 31.72 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 90 atm) - - CH4(g) -20.52 -23.43 -2.90 CH4 - CO2(g) 1.70 0.03 -1.66 CO2 Pressure 90.1 atm, phi 0.648. - H2(g) -11.30 -14.43 -3.14 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365. - O2(g) -53.08 -56.16 -3.08 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 95.31 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.26e-001 liters/mole - P * Vm / RT: 0.45304 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.492e+001 0.630 6.922e+000 7.901e+000 9.787e-001 -H2O(g) -0.41 3.869e-001 0.328 2.669e-002 3.221e-002 5.513e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.100e+000 1.099e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.112 Charge balance - pe = 12.846 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 502 - Density (g/cm3) = 1.01115 - Volume (L) = 1.08948 - Activity of water = 0.981 - Ionic strength = 7.979e-004 - Mass of water (kg) = 9.994e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.100e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 95.31 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 55 - Total H = 1.109480e+002 - Total O = 5.767171e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.979e-004 7.729e-004 -3.098 -3.112 -0.014 0.00 - OH- 7.773e-011 7.517e-011 -10.109 -10.124 -0.015 -3.91 - H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -106.520 -106.520 0.000 32.22 -C(4) 1.100e+000 - CO2 1.099e+000 1.099e+000 0.041 0.041 0.000 26.27 - HCO3- 7.979e-004 7.721e-004 -3.098 -3.112 -0.014 25.79 - CO3-2 8.440e-011 7.398e-011 -10.074 -10.131 -0.057 -2.68 -H(0) 1.235e-035 - H2 6.177e-036 6.178e-036 -35.209 -35.209 0.000 28.54 -O(0) 4.850e-015 - O2 2.425e-015 2.425e-015 -14.615 -14.615 0.000 31.71 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 95 atm) - - CH4(g) -103.62 -106.52 -2.90 CH4 - CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630. - H2(g) -32.07 -35.21 -3.14 H2 - H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328. - O2(g) -11.53 -14.62 -3.09 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 99.73 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.12e-001 liters/mole - P * Vm / RT: 0.42149 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.00 9.930e+001 0.614 7.901e+000 8.884e+000 9.831e-001 -H2O(g) -0.37 4.297e-001 0.296 3.221e-002 3.845e-002 6.244e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.117e+000 1.116e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.108 Charge balance - pe = 13.248 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 507 - Density (g/cm3) = 1.01158 - Volume (L) = 1.09046 - Activity of water = 0.981 - Ionic strength = 8.053e-004 - Mass of water (kg) = 9.993e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.117e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 99.73 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 88 - Total H = 1.109355e+002 - Total O = 5.769920e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.053e-004 7.800e-004 -3.094 -3.108 -0.014 0.00 - OH- 7.730e-011 7.474e-011 -10.112 -10.126 -0.015 -3.91 - H2O 5.551e+001 9.810e-001 1.744 -0.008 0.000 18.16 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.700 -109.700 0.000 32.22 -C(4) 1.117e+000 - CO2 1.116e+000 1.116e+000 0.048 0.048 0.000 26.31 - HCO3- 8.053e-004 7.792e-004 -3.094 -3.108 -0.014 25.80 - CO3-2 8.483e-011 7.433e-011 -10.071 -10.129 -0.057 -2.65 -H(0) 1.966e-036 - H2 9.832e-037 9.833e-037 -36.007 -36.007 0.000 28.54 -O(0) 1.897e-013 - O2 9.483e-014 9.485e-014 -13.023 -13.023 0.000 31.70 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 100 atm) - - CH4(g) -106.80 -109.70 -2.90 CH4 - CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614. - H2(g) -32.87 -36.01 -3.14 H2 - H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296. - O2(g) -9.93 -13.02 -3.09 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 104.19 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.01e-001 liters/mole - P * Vm / RT: 0.39627 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.02 1.037e+002 0.599 8.884e+000 9.869e+000 9.852e-001 -H2O(g) -0.32 4.774e-001 0.268 3.845e-002 4.543e-002 6.985e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.131e+000 1.131e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.104 Charge balance - pe = 13.258 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 511 - Density (g/cm3) = 1.01198 - Volume (L) = 1.09127 - Activity of water = 0.981 - Ionic strength = 8.120e-004 - Mass of water (kg) = 9.992e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 1.131e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 104.19 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109216e+002 - Total O = 5.772189e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.120e-004 7.864e-004 -3.090 -3.104 -0.014 0.00 - OH- 7.694e-011 7.439e-011 -10.114 -10.128 -0.015 -3.92 - H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.15 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.749 -109.749 0.000 32.22 -C(4) 1.131e+000 - CO2 1.131e+000 1.131e+000 0.053 0.053 0.000 26.35 - HCO3- 8.120e-004 7.855e-004 -3.090 -3.105 -0.014 25.80 - CO3-2 8.527e-011 7.467e-011 -10.069 -10.127 -0.058 -2.61 -H(0) 1.899e-036 - H2 9.497e-037 9.498e-037 -36.022 -36.022 0.000 28.54 -O(0) 2.014e-013 - O2 1.007e-013 1.007e-013 -12.997 -12.997 0.000 31.69 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 104 atm) - - CH4(g) -106.86 -109.75 -2.89 CH4 - CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599. - H2(g) -32.89 -36.02 -3.14 H2 - H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268. - O2(g) -9.91 -13.00 -3.09 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 109.15 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.17e-002 liters/mole - P * Vm / RT: 0.37734 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.04 1.086e+002 0.582 9.869e+000 1.085e+001 9.855e-001 -H2O(g) -0.27 5.319e-001 0.241 4.543e-002 5.316e-002 7.726e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.146e+000 1.145e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.101 Charge balance - pe = 13.260 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 515 - Density (g/cm3) = 1.01238 - Volume (L) = 1.09203 - Activity of water = 0.981 - Ionic strength = 8.188e-004 - Mass of water (kg) = 9.990e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.146e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 109.15 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109061e+002 - Total O = 5.774322e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.188e-004 7.928e-004 -3.087 -3.101 -0.014 0.00 - OH- 7.662e-011 7.407e-011 -10.116 -10.130 -0.015 -3.92 - H2O 5.551e+001 9.805e-001 1.744 -0.009 0.000 18.15 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.734 -109.733 0.000 32.22 -C(4) 1.146e+000 - CO2 1.145e+000 1.146e+000 0.059 0.059 0.000 26.40 - HCO3- 8.188e-004 7.920e-004 -3.087 -3.101 -0.014 25.81 - CO3-2 8.576e-011 7.506e-011 -10.067 -10.125 -0.058 -2.57 -H(0) 1.903e-036 - H2 9.517e-037 9.519e-037 -36.021 -36.021 0.000 28.54 -O(0) 1.985e-013 - O2 9.923e-014 9.925e-014 -13.003 -13.003 0.000 31.68 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 109 atm) - - CH4(g) -106.85 -109.73 -2.89 CH4 - CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582. - H2(g) -32.89 -36.02 -3.14 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241. - O2(g) -9.91 -13.00 -3.09 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 115.11 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 8.40e-002 liters/mole - P * Vm / RT: 0.36473 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.06 1.145e+002 0.563 1.085e+001 1.184e+001 9.845e-001 -H2O(g) -0.22 5.959e-001 0.216 5.316e-002 6.161e-002 8.453e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.162e+000 1.161e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.097 Charge balance - pe = 13.265 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 520 - Density (g/cm3) = 1.01284 - Volume (L) = 1.09282 - Activity of water = 0.980 - Ionic strength = 8.262e-004 - Mass of water (kg) = 9.989e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.162e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 115.11 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 - Total H = 1.108892e+002 - Total O = 5.776576e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.262e-004 7.999e-004 -3.083 -3.097 -0.014 0.00 - OH- 7.632e-011 7.376e-011 -10.117 -10.132 -0.015 -3.93 - H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.14 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.739 -109.739 0.000 32.22 -C(4) 1.162e+000 - CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 26.45 - HCO3- 8.262e-004 7.990e-004 -3.083 -3.097 -0.015 25.82 - CO3-2 8.634e-011 7.553e-011 -10.064 -10.122 -0.058 -2.53 -H(0) 1.883e-036 - H2 9.414e-037 9.416e-037 -36.026 -36.026 0.000 28.53 -O(0) 2.003e-013 - O2 1.002e-013 1.002e-013 -12.999 -12.999 0.000 31.67 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 115 atm) - - CH4(g) -106.86 -109.74 -2.88 CH4 - CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563. - H2(g) -32.89 -36.03 -3.14 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216. - O2(g) -9.90 -13.00 -3.10 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 122.59 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.76e-002 liters/mole - P * Vm / RT: 0.35858 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.09 1.219e+002 0.541 1.184e+001 1.282e+001 9.826e-001 -H2O(g) -0.17 6.729e-001 0.192 6.161e-002 7.076e-002 9.149e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.180e+000 1.178e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.093 Charge balance - pe = 13.271 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 525 - Density (g/cm3) = 1.01337 - Volume (L) = 1.09368 - Activity of water = 0.980 - Ionic strength = 8.347e-004 - Mass of water (kg) = 9.987e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.180e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 122.59 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.108709e+002 - Total O = 5.779145e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.347e-004 8.080e-004 -3.078 -3.093 -0.014 0.00 - OH- 7.601e-011 7.345e-011 -10.119 -10.134 -0.015 -3.93 - H2O 5.551e+001 9.799e-001 1.744 -0.009 0.000 18.14 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.756 -109.756 0.000 32.22 -C(4) 1.180e+000 - CO2 1.179e+000 1.179e+000 0.071 0.071 0.000 26.52 - HCO3- 8.347e-004 8.072e-004 -3.078 -3.093 -0.015 25.83 - CO3-2 8.706e-011 7.612e-011 -10.060 -10.119 -0.058 -2.47 -H(0) 1.848e-036 - H2 9.239e-037 9.241e-037 -36.034 -36.034 0.000 28.53 -O(0) 2.048e-013 - O2 1.024e-013 1.024e-013 -12.990 -12.990 0.000 31.65 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 123 atm) - - CH4(g) -106.88 -109.76 -2.87 CH4 - CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541. - H2(g) -32.90 -36.03 -3.14 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192. - O2(g) -9.89 -12.99 -3.10 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 132.19 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.20e-002 liters/mole - P * Vm / RT: 0.35909 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.12 1.314e+002 0.516 1.282e+001 1.380e+001 9.799e-001 -H2O(g) -0.12 7.671e-001 0.170 7.076e-002 8.056e-002 9.798e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.200e+000 1.198e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.087 Charge balance - pe = 13.270 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 531 - Density (g/cm3) = 1.01401 - Volume (L) = 1.09466 - Activity of water = 0.980 - Ionic strength = 8.449e-004 - Mass of water (kg) = 9.985e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 1.200e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 132.19 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.108513e+002 - Total O = 5.782185e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.449e-004 8.177e-004 -3.073 -3.087 -0.014 0.00 - OH- 7.569e-011 7.314e-011 -10.121 -10.136 -0.015 -3.94 - H2O 5.551e+001 9.796e-001 1.744 -0.009 0.000 18.13 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.703 -109.703 0.000 32.22 -C(4) 1.200e+000 - CO2 1.199e+000 1.199e+000 0.079 0.079 0.000 26.61 - HCO3- 8.449e-004 8.168e-004 -3.073 -3.088 -0.015 25.84 - CO3-2 8.799e-011 7.688e-011 -10.056 -10.114 -0.059 -2.40 -H(0) 1.884e-036 - H2 9.419e-037 9.421e-037 -36.026 -36.026 0.000 28.53 -O(0) 1.933e-013 - O2 9.664e-014 9.665e-014 -13.015 -13.015 0.000 31.63 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 132 atm) - - CH4(g) -106.84 -109.70 -2.87 CH4 - CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516. - H2(g) -32.89 -36.03 -3.14 H2 - H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170. - O2(g) -9.91 -13.01 -3.11 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 144.55 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.73e-002 liters/mole - P * Vm / RT: 0.36659 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.16 1.437e+002 0.488 1.380e+001 1.478e+001 9.766e-001 -H2O(g) -0.05 8.840e-001 0.148 8.056e-002 9.094e-002 1.038e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.224e+000 1.221e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.081 Charge balance - pe = 13.276 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 539 - Density (g/cm3) = 1.01478 - Volume (L) = 1.09578 - Activity of water = 0.979 - Ionic strength = 8.571e-004 - Mass of water (kg) = 9.983e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 1.224e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 144.55 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 61 - Total H = 1.108306e+002 - Total O = 5.785824e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.571e-004 8.294e-004 -3.067 -3.081 -0.014 0.00 - OH- 7.538e-011 7.282e-011 -10.123 -10.138 -0.015 -3.96 - H2O 5.551e+001 9.792e-001 1.744 -0.009 0.000 18.12 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.697 -109.697 0.000 32.22 -C(4) 1.224e+000 - CO2 1.223e+000 1.223e+000 0.087 0.087 0.000 26.72 - HCO3- 8.571e-004 8.285e-004 -3.067 -3.082 -0.015 25.86 - CO3-2 8.920e-011 7.786e-011 -10.050 -10.109 -0.059 -2.30 -H(0) 1.865e-036 - H2 9.325e-037 9.327e-037 -36.030 -36.030 0.000 28.52 -O(0) 1.923e-013 - O2 9.614e-014 9.616e-014 -13.017 -13.017 0.000 31.61 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 145 atm) - - CH4(g) -106.84 -109.70 -2.85 CH4 - CO2(g) 1.73 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488. - H2(g) -32.89 -36.03 -3.14 H2 - H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148. - O2(g) -9.90 -13.02 -3.12 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 160.38 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.31e-002 liters/mole - P * Vm / RT: 0.38152 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.20 1.594e+002 0.457 1.478e+001 1.575e+001 9.728e-001 -H2O(g) 0.01 1.030e+000 0.129 9.094e-002 1.018e-001 1.087e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.251e+000 1.249e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.074 Charge balance - pe = 13.282 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 548 - Density (g/cm3) = 1.01572 - Volume (L) = 1.09707 - Activity of water = 0.979 - Ionic strength = 8.719e-004 - Mass of water (kg) = 9.982e-001 - Total alkalinity (eq/kg) = 1.225e-009 - Total CO2 (mol/kg) = 1.251e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 160.38 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 55 - Total H = 1.108088e+002 - Total O = 5.790177e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.719e-004 8.435e-004 -3.060 -3.074 -0.014 0.00 - OH- 7.509e-011 7.252e-011 -10.124 -10.140 -0.015 -3.97 - H2O 5.551e+001 9.787e-001 1.744 -0.009 0.000 18.11 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.691 -109.691 0.000 32.22 -C(4) 1.251e+000 - CO2 1.250e+000 1.250e+000 0.097 0.097 0.000 26.86 - HCO3- 8.719e-004 8.426e-004 -3.060 -3.074 -0.015 25.88 - CO3-2 9.074e-011 7.913e-011 -10.042 -10.102 -0.059 -2.18 -H(0) 1.840e-036 - H2 9.202e-037 9.204e-037 -36.036 -36.036 0.000 28.51 -O(0) 1.912e-013 - O2 9.560e-014 9.562e-014 -13.020 -13.019 0.000 31.58 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 160 atm) - - CH4(g) -106.85 -109.69 -2.84 CH4 - CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457. - H2(g) -32.90 -36.04 -3.14 H2 - H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129. - O2(g) -9.89 -13.02 -3.12 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 180.54 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.94e-002 liters/mole - P * Vm / RT: 0.40446 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.25 1.793e+002 0.426 1.575e+001 1.672e+001 9.686e-001 -H2O(g) 0.08 1.213e+000 0.111 1.018e-001 1.131e-001 1.125e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.283e+000 1.280e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.065 Charge balance - pe = 13.297 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 559 - Density (g/cm3) = 1.01686 - Volume (L) = 1.09852 - Activity of water = 0.978 - Ionic strength = 8.898e-004 - Mass of water (kg) = 9.979e-001 - Total alkalinity (eq/kg) = 1.225e-009 - Total CO2 (mol/kg) = 1.283e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 180.54 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 71 - Total H = 1.107863e+002 - Total O = 5.795340e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.898e-004 8.606e-004 -3.051 -3.065 -0.014 0.00 - OH- 7.484e-011 7.225e-011 -10.126 -10.141 -0.015 -3.99 - H2O 5.551e+001 9.782e-001 1.744 -0.010 0.000 18.09 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.742 -109.742 0.000 32.22 -C(4) 1.283e+000 - CO2 1.282e+000 1.282e+000 0.108 0.108 0.000 27.03 - HCO3- 8.898e-004 8.596e-004 -3.051 -3.066 -0.015 25.90 - CO3-2 9.273e-011 8.077e-011 -10.033 -10.093 -0.060 -2.03 -H(0) 1.750e-036 - H2 8.752e-037 8.754e-037 -36.058 -36.058 0.000 28.51 -O(0) 2.029e-013 - O2 1.015e-013 1.015e-013 -12.994 -12.994 0.000 31.53 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 181 atm) - - CH4(g) -106.92 -109.74 -2.82 CH4 - CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426. - H2(g) -32.92 -36.06 -3.14 H2 - H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111. - O2(g) -9.86 -12.99 -3.14 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 205.97 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.62e-002 liters/mole - P * Vm / RT: 0.43616 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.31 2.045e+002 0.395 1.672e+001 1.768e+001 9.640e-001 -H2O(g) 0.16 1.441e+000 0.095 1.131e-001 1.246e-001 1.149e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.319e+000 1.316e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.055 Charge balance - pe = 13.307 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 573 - Density (g/cm3) = 1.01821 - Volume (L) = 1.10015 - Activity of water = 0.978 - Ionic strength = 9.113e-004 - Mass of water (kg) = 9.977e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.319e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 205.97 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 77 - Total H = 1.107633e+002 - Total O = 5.801399e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.113e-004 8.811e-004 -3.040 -3.055 -0.015 0.00 - OH- 7.464e-011 7.204e-011 -10.127 -10.142 -0.015 -4.01 - H2O 5.551e+001 9.776e-001 1.744 -0.010 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.743 -109.743 0.000 32.22 -C(4) 1.319e+000 - CO2 1.318e+000 1.319e+000 0.120 0.120 0.000 27.25 - HCO3- 9.113e-004 8.800e-004 -3.040 -3.055 -0.015 25.94 - CO3-2 9.526e-011 8.286e-011 -10.021 -10.082 -0.061 -1.85 -H(0) 1.706e-036 - H2 8.528e-037 8.530e-037 -36.069 -36.069 0.000 28.49 -O(0) 2.031e-013 - O2 1.015e-013 1.015e-013 -12.993 -12.993 0.000 31.48 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 206 atm) - - CH4(g) -106.94 -109.74 -2.80 CH4 - CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395. - H2(g) -32.93 -36.07 -3.14 H2 - H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095. - O2(g) -9.84 -12.99 -3.15 O2 - - -Reaction step 21. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 237.81 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.33e-002 liters/mole - P * Vm / RT: 0.47756 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.37 2.361e+002 0.365 1.768e+001 1.864e+001 9.591e-001 -H2O(g) 0.24 1.724e+000 0.081 1.246e-001 1.361e-001 1.157e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.360e+000 1.357e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.043 Charge balance - pe = 13.320 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 589 - Density (g/cm3) = 1.01982 - Volume (L) = 1.10194 - Activity of water = 0.977 - Ionic strength = 9.371e-004 - Mass of water (kg) = 9.975e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.360e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 237.81 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 89 - Total H = 1.107402e+002 - Total O = 5.808417e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.371e-004 9.057e-004 -3.028 -3.043 -0.015 0.00 - OH- 7.454e-011 7.191e-011 -10.128 -10.143 -0.016 -4.04 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.05 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -109.756 -109.756 0.000 32.22 -C(4) 1.360e+000 - CO2 1.359e+000 1.360e+000 0.133 0.133 0.000 27.52 - HCO3- 9.371e-004 9.046e-004 -3.028 -3.044 -0.015 25.98 - CO3-2 9.849e-011 8.553e-011 -10.007 -10.068 -0.061 -1.62 -H(0) 1.642e-036 - H2 8.212e-037 8.214e-037 -36.086 -36.085 0.000 28.48 -O(0) 2.054e-013 - O2 1.027e-013 1.027e-013 -12.988 -12.988 0.000 31.42 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 238 atm) - - CH4(g) -106.98 -109.76 -2.77 CH4 - CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365. - H2(g) -32.95 -36.09 -3.14 H2 - H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081. - O2(g) -9.82 -12.99 -3.17 O2 - - -Reaction step 22. - -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 277.42 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.06e-002 liters/mole - P * Vm / RT: 0.52985 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.44 2.753e+002 0.338 1.864e+001 1.960e+001 9.542e-001 -H2O(g) 0.32 2.074e+000 0.069 1.361e-001 1.476e-001 1.146e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.407e+000 1.403e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.029 Charge balance - pe = 13.739 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 608 - Density (g/cm3) = 1.02170 - Volume (L) = 1.10387 - Activity of water = 0.976 - Ionic strength = 9.682e-004 - Mass of water (kg) = 9.973e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.407e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 277.42 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.107173e+002 - Total O = 5.816425e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.682e-004 9.354e-004 -3.014 -3.029 -0.015 0.00 - OH- 7.458e-011 7.191e-011 -10.127 -10.143 -0.016 -4.08 - H2O 5.551e+001 9.761e-001 1.744 -0.011 0.000 18.02 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.006 -113.005 0.000 32.22 -C(4) 1.407e+000 - CO2 1.406e+000 1.406e+000 0.148 0.148 0.000 27.84 - HCO3- 9.682e-004 9.342e-004 -3.014 -3.030 -0.016 26.03 - CO3-2 1.026e-010 8.891e-011 -9.989 -10.051 -0.062 -1.34 -H(0) 2.438e-037 - H2 1.219e-037 1.219e-037 -36.914 -36.914 0.000 28.47 -O(0) 8.612e-012 - O2 4.306e-012 4.307e-012 -11.366 -11.366 0.000 31.34 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 277 atm) - - CH4(g) -110.27 -113.01 -2.74 CH4 - CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338. - H2(g) -33.78 -36.91 -3.14 H2 - H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069. - O2(g) -8.17 -11.37 -3.19 O2 - - -Reaction step 23. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 326.43 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.83e-002 liters/mole - P * Vm / RT: 0.59453 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.51 3.239e+002 0.315 1.960e+001 2.055e+001 9.496e-001 -H2O(g) 0.40 2.502e+000 0.059 1.476e-001 1.587e-001 1.113e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.457e+000 1.453e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.013 Charge balance - pe = 13.754 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 632 - Density (g/cm3) = 1.02390 - Volume (L) = 1.10589 - Activity of water = 0.975 - Ionic strength = 1.006e-003 - Mass of water (kg) = 9.971e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.457e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 326.43 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.106950e+002 - Total O = 5.825401e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.006e-003 9.711e-004 -2.998 -3.013 -0.015 0.00 - OH- 7.481e-011 7.210e-011 -10.126 -10.142 -0.016 -4.12 - H2O 5.551e+001 9.752e-001 1.744 -0.011 0.000 17.98 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.013 -113.013 0.000 32.22 -C(4) 1.457e+000 - CO2 1.456e+000 1.457e+000 0.163 0.163 0.000 28.23 - HCO3- 1.006e-003 9.699e-004 -2.998 -3.013 -0.016 26.09 - CO3-2 1.078e-010 9.320e-011 -9.968 -10.031 -0.063 -1.00 -H(0) 2.323e-037 - H2 1.161e-037 1.162e-037 -36.935 -36.935 0.000 28.45 -O(0) 8.607e-012 - O2 4.303e-012 4.304e-012 -11.366 -11.366 0.000 31.25 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 326 atm) - - CH4(g) -110.32 -113.01 -2.69 CH4 - CO2(g) 1.76 0.16 -1.59 CO2 Pressure 323.9 atm, phi 0.315. - H2(g) -33.80 -36.93 -3.14 H2 - H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059. - O2(g) -8.14 -11.37 -3.22 O2 - - -Reaction step 24. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 386.88 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.62e-002 liters/mole - P * Vm / RT: 0.67352 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.58 3.839e+002 0.296 2.055e+001 2.149e+001 9.455e-001 -H2O(g) 0.48 3.023e+000 0.051 1.587e-001 1.693e-001 1.055e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.512e+000 1.508e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.994 Charge balance - pe = 13.772 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 660 - Density (g/cm3) = 1.02643 - Volume (L) = 1.10792 - Activity of water = 0.974 - Ionic strength = 1.051e-003 - Mass of water (kg) = 9.969e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.512e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 386.88 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.106739e+002 - Total O = 5.835241e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.051e-003 1.014e-003 -2.978 -2.994 -0.015 0.00 - OH- 7.531e-011 7.253e-011 -10.123 -10.139 -0.016 -4.16 - H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.94 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.025 -113.025 0.000 32.22 -C(4) 1.512e+000 - CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 28.69 - HCO3- 1.051e-003 1.013e-003 -2.978 -2.994 -0.016 26.16 - CO3-2 1.144e-010 9.866e-011 -9.942 -10.006 -0.064 -0.60 -H(0) 2.186e-037 - H2 1.093e-037 1.093e-037 -36.961 -36.961 0.000 28.42 -O(0) 8.617e-012 - O2 4.308e-012 4.310e-012 -11.366 -11.366 0.000 31.14 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 387 atm) - - CH4(g) -110.38 -113.02 -2.64 CH4 - CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296. - H2(g) -33.82 -36.96 -3.14 H2 - H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051. - O2(g) -8.11 -11.37 -3.26 O2 - - -Reaction step 25. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 461.38 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.42e-002 liters/mole - P * Vm / RT: 0.76939 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.66 4.577e+002 0.282 2.149e+001 2.244e+001 9.428e-001 -H2O(g) 0.56 3.651e+000 0.044 1.693e-001 1.789e-001 9.688e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.570e+000 1.565e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.972 Charge balance - pe = 13.793 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 694 - Density (g/cm3) = 1.02933 - Volume (L) = 1.10979 - Activity of water = 0.973 - Ionic strength = 1.106e-003 - Mass of water (kg) = 9.968e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.570e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 461.38 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.106545e+002 - Total O = 5.845704e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.106e-003 1.067e-003 -2.956 -2.972 -0.016 0.00 - OH- 7.618e-011 7.330e-011 -10.118 -10.135 -0.017 -4.22 - H2O 5.551e+001 9.733e-001 1.744 -0.012 0.000 17.89 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.042 -113.042 0.000 32.22 -C(4) 1.570e+000 - CO2 1.569e+000 1.569e+000 0.196 0.196 0.000 29.24 - HCO3- 1.106e-003 1.065e-003 -2.956 -2.973 -0.016 26.25 - CO3-2 1.228e-010 1.056e-010 -9.911 -9.976 -0.066 -0.12 -H(0) 2.029e-037 - H2 1.015e-037 1.015e-037 -36.994 -36.994 0.000 28.40 -O(0) 8.631e-012 - O2 4.316e-012 4.317e-012 -11.365 -11.365 0.000 31.01 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 461 atm) - - CH4(g) -110.46 -113.04 -2.58 CH4 - CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282. - H2(g) -33.86 -36.99 -3.14 H2 - H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044. - O2(g) -8.07 -11.36 -3.30 O2 - - -Reaction step 26. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 553.39 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.24e-002 liters/mole - P * Vm / RT: 0.88558 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.74 5.490e+002 0.274 2.244e+001 2.338e+001 9.426e-001 -H2O(g) 0.64 4.402e+000 0.039 1.789e-001 1.875e-001 8.515e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.628e+000 1.622e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.946 Charge balance - pe = 13.817 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 736 - Density (g/cm3) = 1.03265 - Volume (L) = 1.11125 - Activity of water = 0.972 - Ionic strength = 1.174e-003 - Mass of water (kg) = 9.966e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.628e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 553.39 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.106375e+002 - Total O = 5.856342e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.174e-003 1.131e-003 -2.930 -2.946 -0.016 0.00 - OH- 7.755e-011 7.455e-011 -10.110 -10.128 -0.017 -4.28 - H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.82 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.064 -113.063 0.000 32.22 -C(4) 1.628e+000 - CO2 1.627e+000 1.627e+000 0.211 0.211 0.000 29.87 - HCO3- 1.174e-003 1.130e-003 -2.930 -2.947 -0.017 26.35 - CO3-2 1.338e-010 1.146e-010 -9.874 -9.941 -0.067 0.45 -H(0) 1.855e-037 - H2 9.273e-038 9.276e-038 -37.033 -37.033 0.000 28.36 -O(0) 8.625e-012 - O2 4.312e-012 4.314e-012 -11.365 -11.365 0.000 30.86 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 553 atm) - - CH4(g) -110.56 -113.06 -2.51 CH4 - CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274. - H2(g) -33.90 -37.03 -3.14 H2 - H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039. - O2(g) -8.01 -11.37 -3.35 O2 - - -Reaction step 27. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 667.73 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.08e-002 liters/mole - P * Vm / RT: 1.02701 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.82 6.624e+002 0.272 2.338e+001 2.432e+001 9.463e-001 -H2O(g) 0.72 5.295e+000 0.035 1.875e-001 1.944e-001 6.976e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.682e+000 1.676e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.917 Charge balance - pe = 13.845 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 789 - Density (g/cm3) = 1.03642 - Volume (L) = 1.11190 - Activity of water = 0.971 - Ionic strength = 1.259e-003 - Mass of water (kg) = 9.965e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.682e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 667.73 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.106236e+002 - Total O = 5.866378e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.259e-003 1.212e-003 -2.900 -2.917 -0.017 0.00 - OH- 7.963e-011 7.647e-011 -10.099 -10.117 -0.018 -4.35 - H2O 5.551e+001 9.714e-001 1.744 -0.013 0.000 17.74 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.094 -113.094 0.000 32.22 -C(4) 1.682e+000 - CO2 1.681e+000 1.681e+000 0.225 0.226 0.000 30.61 - HCO3- 1.259e-003 1.210e-003 -2.900 -2.917 -0.017 26.48 - CO3-2 1.482e-010 1.264e-010 -9.829 -9.898 -0.069 1.12 -H(0) 1.658e-037 - H2 8.289e-038 8.291e-038 -37.081 -37.081 0.000 28.33 -O(0) 8.632e-012 - O2 4.316e-012 4.317e-012 -11.365 -11.365 0.000 30.68 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 668 atm) - - CH4(g) -110.67 -113.09 -2.42 CH4 - CO2(g) 1.74 0.23 -1.51 CO2 Pressure 662.4 atm, phi 0.272. - H2(g) -33.95 -37.08 -3.14 H2 - H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035. - O2(g) -7.95 -11.36 -3.42 O2 - - -Reaction step 28. - -Using solution 1. -Using gas phase 1. -Using temperature 2. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 811.50 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.92e-002 liters/mole - P * Vm / RT: 1.20102 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.91 8.051e+002 0.278 2.432e+001 2.528e+001 9.569e-001 -H2O(g) 0.80 6.351e+000 0.032 1.944e-001 1.994e-001 4.991e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.725e+000 1.719e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.881 Charge balance - pe = 13.877 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 50 oC) = 856 - Density (g/cm3) = 1.04075 - Volume (L) = 1.11105 - Activity of water = 0.971 - Ionic strength = 1.367e-003 - Mass of water (kg) = 9.964e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.725e+000 - Temperature (deg C) = 50.00 - Pressure (atm) = 811.50 - Electrical balance (eq) = -1.221e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 - Total H = 1.106136e+002 - Total O = 5.874504e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.367e-003 1.314e-003 -2.864 -2.881 -0.017 0.00 - OH- 8.276e-011 7.937e-011 -10.082 -10.100 -0.018 -4.42 - H2O 5.551e+001 9.706e-001 1.744 -0.013 0.000 17.65 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -113.135 -113.135 0.000 32.22 -C(4) 1.725e+000 - CO2 1.724e+000 1.725e+000 0.237 0.237 0.000 31.47 - HCO3- 1.367e-003 1.312e-003 -2.864 -2.882 -0.018 26.62 - CO3-2 1.676e-010 1.422e-010 -9.776 -9.847 -0.071 1.90 -H(0) 1.441e-037 - H2 7.203e-038 7.205e-038 -37.143 -37.142 0.000 28.29 -O(0) 8.644e-012 - O2 4.322e-012 4.323e-012 -11.364 -11.364 0.000 30.48 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(323 K, 811 atm) - - CH4(g) -110.82 -113.13 -2.31 CH4 - CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278. - H2(g) -34.01 -37.14 -3.14 H2 - H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032. - O2(g) -7.87 -11.36 -3.50 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - USE solution 1 - USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 3 - 75 - USER_GRAPH 2 - -headings 75C - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.38 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.51e+001 liters/mole - P * Vm / RT: 0.99605 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 -H2O(g) -0.42 3.792e-001 0.996 0.000e+000 1.332e-002 1.332e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 6.344 Charge balance - pe = 7.913 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 0 - Density (g/cm3) = 0.97481 - Volume (L) = 1.02560 - Activity of water = 1.000 - Ionic strength = 4.534e-007 - Mass of water (kg) = 9.998e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 0.38 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 - Iterations = 19 - Total H = 1.109858e+002 - Total O = 5.549289e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.540e-007 4.536e-007 -6.343 -6.343 -0.000 -4.48 - H+ 4.528e-007 4.524e-007 -6.344 -6.344 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.48 -H(0) 2.829e-032 - H2 1.415e-032 1.415e-032 -31.849 -31.849 0.000 28.58 -O(0) 2.745e-015 - O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 32.99 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 0 atm) - - H2(g) -28.72 -31.85 -3.13 H2 - H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996. - O2(g) -11.76 -14.86 -3.10 O2 - - -Reaction step 2. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 20.22 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.31e+000 liters/mole - P * Vm / RT: 0.92873 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.30 1.978e+001 0.933 0.000e+000 7.456e-001 7.456e-001 -H2O(g) -0.36 4.352e-001 0.875 1.332e-002 1.640e-002 3.078e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.544e-001 2.544e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.457 Charge balance - pe = 10.810 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 326 - Density (g/cm3) = 0.98108 - Volume (L) = 1.04310 - Activity of water = 0.996 - Ionic strength = 3.573e-004 - Mass of water (kg) = 9.997e-001 - Total alkalinity (eq/kg) = 1.216e-009 - Total CO2 (mol/kg) = 2.544e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 20.22 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 - Total H = 1.109796e+002 - Total O = 5.599852e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.573e-004 3.491e-004 -3.447 -3.457 -0.010 0.00 - OH- 6.089e-010 5.945e-010 -9.215 -9.226 -0.010 -4.52 - H2O 5.551e+001 9.957e-001 1.744 -0.002 0.000 18.46 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -96.541 -96.541 0.000 32.22 -C(4) 2.544e-001 - CO2 2.541e-001 2.541e-001 -0.595 -0.595 0.000 22.79 - HCO3- 3.573e-004 3.489e-004 -3.447 -3.457 -0.010 25.59 - CO3-2 8.408e-011 7.646e-011 -10.075 -10.117 -0.041 -4.97 -H(0) 2.653e-032 - H2 1.327e-032 1.327e-032 -31.877 -31.877 0.000 28.57 -O(0) 2.985e-015 - O2 1.492e-015 1.492e-015 -14.826 -14.826 0.000 32.93 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 20 atm) - - CH4(g) -93.50 -96.54 -3.04 CH4 - CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933. - H2(g) -28.74 -31.88 -3.13 H2 - H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875. - O2(g) -11.72 -14.83 -3.11 O2 - - -Reaction step 3. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 38.63 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.38e-001 liters/mole - P * Vm / RT: 0.86269 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.58 3.813e+001 0.875 7.456e-001 1.547e+000 8.016e-001 -H2O(g) -0.30 4.989e-001 0.770 1.640e-002 2.024e-002 3.840e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.529e-001 4.528e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.330 Charge balance - pe = 11.398 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 438 - Density (g/cm3) = 0.98595 - Volume (L) = 1.05660 - Activity of water = 0.992 - Ionic strength = 4.802e-004 - Mass of water (kg) = 9.996e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 4.529e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 38.63 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.109719e+002 - Total O = 5.639151e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.802e-004 4.675e-004 -3.319 -3.330 -0.012 0.00 - OH- 4.616e-010 4.490e-010 -9.336 -9.348 -0.012 -4.58 - H2O 5.551e+001 9.923e-001 1.744 -0.003 0.000 18.45 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.991 -99.991 0.000 32.22 -C(4) 4.529e-001 - CO2 4.525e-001 4.525e-001 -0.344 -0.344 0.000 23.05 - HCO3- 4.802e-004 4.672e-004 -3.319 -3.330 -0.012 25.63 - CO3-2 8.696e-011 7.796e-011 -10.061 -10.108 -0.047 -4.79 -H(0) 3.112e-033 - H2 1.556e-033 1.556e-033 -32.808 -32.808 0.000 28.56 -O(0) 2.082e-013 - O2 1.041e-013 1.041e-013 -12.983 -12.982 0.000 32.88 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 39 atm) - - CH4(g) -96.97 -99.99 -3.02 CH4 - CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875. - H2(g) -29.68 -32.81 -3.13 H2 - H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770. - O2(g) -9.86 -12.98 -3.12 O2 - - -Reaction step 4. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 55.37 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.13e-001 liters/mole - P * Vm / RT: 0.80076 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.74 5.480e+001 0.825 1.547e+000 2.395e+000 8.481e-001 -H2O(g) -0.24 5.705e-001 0.679 2.024e-002 2.494e-002 4.695e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.049e-001 6.047e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.266 Charge balance - pe = 11.464 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 508 - Density (g/cm3) = 0.98968 - Volume (L) = 1.06680 - Activity of water = 0.990 - Ionic strength = 5.580e-004 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 6.049e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 55.37 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.109626e+002 - Total O = 5.669061e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.580e-004 5.423e-004 -3.253 -3.266 -0.012 0.00 - OH- 4.032e-010 3.914e-010 -9.394 -9.407 -0.013 -4.64 - H2O 5.551e+001 9.897e-001 1.744 -0.004 0.000 18.43 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.884 -99.883 0.000 32.22 -C(4) 6.049e-001 - CO2 6.044e-001 6.045e-001 -0.219 -0.219 0.000 23.28 - HCO3- 5.580e-004 5.419e-004 -3.253 -3.266 -0.013 25.67 - CO3-2 8.921e-011 7.933e-011 -10.050 -10.101 -0.051 -4.62 -H(0) 3.045e-033 - H2 1.523e-033 1.523e-033 -32.817 -32.817 0.000 28.55 -O(0) 2.097e-013 - O2 1.048e-013 1.049e-013 -12.979 -12.979 0.000 32.83 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 55 atm) - - CH4(g) -96.88 -99.88 -3.00 CH4 - CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825. - H2(g) -29.68 -32.82 -3.13 H2 - H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679. - O2(g) -9.85 -12.98 -3.13 O2 - - -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 70.36 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.02e-001 liters/mole - P * Vm / RT: 0.74391 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.84 6.971e+001 0.782 2.395e+000 3.280e+000 8.849e-001 -H2O(g) -0.19 6.498e-001 0.600 2.494e-002 3.057e-002 5.638e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.202e-001 7.198e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.226 Charge balance - pe = 11.505 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 557 - Density (g/cm3) = 0.99253 - Volume (L) = 1.07443 - Activity of water = 0.988 - Ionic strength = 6.117e-004 - Mass of water (kg) = 9.994e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 7.202e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 70.36 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.109513e+002 - Total O = 5.691516e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.117e-004 5.938e-004 -3.213 -3.226 -0.013 0.00 - OH- 3.725e-010 3.611e-010 -9.429 -9.442 -0.014 -4.69 - H2O 5.551e+001 9.877e-001 1.744 -0.005 0.000 18.42 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.835 -99.835 0.000 32.22 -C(4) 7.202e-001 - CO2 7.196e-001 7.197e-001 -0.143 -0.143 0.000 23.48 - HCO3- 6.117e-004 5.933e-004 -3.213 -3.227 -0.013 25.70 - CO3-2 9.108e-011 8.058e-011 -10.041 -10.094 -0.053 -4.48 -H(0) 2.968e-033 - H2 1.484e-033 1.484e-033 -32.829 -32.828 0.000 28.54 -O(0) 2.138e-013 - O2 1.069e-013 1.069e-013 -12.971 -12.971 0.000 32.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 70 atm) - - CH4(g) -96.84 -99.83 -2.99 CH4 - CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782. - H2(g) -29.70 -32.83 -3.13 H2 - H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600. - O2(g) -9.83 -12.97 -3.14 O2 - - -Reaction step 6. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 83.71 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.36e-001 liters/mole - P * Vm / RT: 0.69269 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.92 8.298e+001 0.745 3.280e+000 4.193e+000 9.128e-001 -H2O(g) -0.13 7.367e-001 0.533 3.057e-002 3.723e-002 6.652e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.075e-001 8.069e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.200 Charge balance - pe = 11.524 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 592 - Density (g/cm3) = 0.99472 - Volume (L) = 1.08010 - Activity of water = 0.986 - Ionic strength = 6.504e-004 - Mass of water (kg) = 9.993e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 8.075e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 83.71 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.109380e+002 - Total O = 5.708286e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.504e-004 6.308e-004 -3.187 -3.200 -0.013 0.00 - OH- 3.543e-010 3.431e-010 -9.451 -9.465 -0.014 -4.73 - H2O 5.551e+001 9.863e-001 1.744 -0.006 0.000 18.41 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.735 -99.735 0.000 32.22 -C(4) 8.075e-001 - CO2 8.068e-001 8.070e-001 -0.093 -0.093 0.000 23.66 - HCO3- 6.504e-004 6.302e-004 -3.187 -3.200 -0.014 25.72 - CO3-2 9.267e-011 8.169e-011 -10.033 -10.088 -0.055 -4.36 -H(0) 3.028e-033 - H2 1.514e-033 1.514e-033 -32.820 -32.820 0.000 28.54 -O(0) 1.999e-013 - O2 9.994e-014 9.996e-014 -13.000 -13.000 0.000 32.75 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 84 atm) - - CH4(g) -96.76 -99.74 -2.98 CH4 - CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533. - O2(g) -9.86 -13.00 -3.14 O2 - - -Reaction step 7. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 95.64 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.93e-001 liters/mole - P * Vm / RT: 0.64738 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.481e+001 0.714 4.193e+000 5.126e+000 9.333e-001 -H2O(g) -0.08 8.313e-001 0.476 3.723e-002 4.495e-002 7.722e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.744e-001 8.737e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.181 Charge balance - pe = 11.544 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 618 - Density (g/cm3) = 0.99642 - Volume (L) = 1.08434 - Activity of water = 0.985 - Ionic strength = 6.793e-004 - Mass of water (kg) = 9.992e-001 - Total alkalinity (eq/kg) = 1.220e-009 - Total CO2 (mol/kg) = 8.744e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 95.64 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.109225e+002 - Total O = 5.720860e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.793e-004 6.585e-004 -3.168 -3.181 -0.014 0.00 - OH- 3.426e-010 3.316e-010 -9.465 -9.479 -0.014 -4.77 - H2O 5.551e+001 9.851e-001 1.744 -0.007 0.000 18.40 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.714 -99.714 0.000 32.22 -C(4) 8.744e-001 - CO2 8.737e-001 8.738e-001 -0.059 -0.059 0.000 23.82 - HCO3- 6.793e-004 6.578e-004 -3.168 -3.182 -0.014 25.75 - CO3-2 9.405e-011 8.270e-011 -10.027 -10.082 -0.056 -4.25 -H(0) 2.981e-033 - H2 1.490e-033 1.491e-033 -32.827 -32.827 0.000 28.53 -O(0) 2.013e-013 - O2 1.006e-013 1.007e-013 -12.997 -12.997 0.000 32.72 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 96 atm) - - CH4(g) -96.75 -99.71 -2.97 CH4 - CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714. - H2(g) -29.69 -32.83 -3.13 H2 - H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476. - O2(g) -9.85 -13.00 -3.15 O2 - - -Reaction step 8. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 106.45 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.63e-001 liters/mole - P * Vm / RT: 0.60806 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.02 1.055e+002 0.686 5.126e+000 6.074e+000 9.478e-001 -H2O(g) -0.03 9.343e-001 0.426 4.495e-002 5.378e-002 8.833e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.268e-001 9.259e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.168 Charge balance - pe = 11.554 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 638 - Density (g/cm3) = 0.99779 - Volume (L) = 1.08756 - Activity of water = 0.984 - Ionic strength = 7.017e-004 - Mass of water (kg) = 9.990e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 9.268e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 106.45 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.109049e+002 - Total O = 5.730418e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.017e-004 6.799e-004 -3.154 -3.168 -0.014 0.00 - OH- 3.346e-010 3.237e-010 -9.475 -9.490 -0.014 -4.81 - H2O 5.551e+001 9.842e-001 1.744 -0.007 0.000 18.39 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.664 -99.664 0.000 32.22 -C(4) 9.268e-001 - CO2 9.261e-001 9.262e-001 -0.033 -0.033 0.000 23.97 - HCO3- 7.017e-004 6.792e-004 -3.154 -3.168 -0.014 25.77 - CO3-2 9.528e-011 8.362e-011 -10.021 -10.078 -0.057 -4.16 -H(0) 3.003e-033 - H2 1.501e-033 1.501e-033 -32.824 -32.823 0.000 28.53 -O(0) 1.941e-013 - O2 9.705e-014 9.706e-014 -13.013 -13.013 0.000 32.69 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 106 atm) - - CH4(g) -96.70 -99.66 -2.96 CH4 - CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426. - O2(g) -9.86 -13.01 -3.16 O2 - - -Reaction step 9. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 116.50 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.41e-001 liters/mole - P * Vm / RT: 0.57471 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.06 1.155e+002 0.662 6.074e+000 7.032e+000 9.578e-001 -H2O(g) 0.02 1.047e+000 0.382 5.378e-002 6.375e-002 9.970e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.692e-001 9.681e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.157 Charge balance - pe = 11.561 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 655 - Density (g/cm3) = 0.99892 - Volume (L) = 1.09008 - Activity of water = 0.984 - Ionic strength = 7.199e-004 - Mass of water (kg) = 9.988e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 9.692e-001 - Temperature (deg C) = 75.00 - Pressure (atm) = 116.50 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.108849e+002 - Total O = 5.737868e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.199e-004 6.972e-004 -3.143 -3.157 -0.014 0.00 - OH- 3.289e-010 3.180e-010 -9.483 -9.498 -0.015 -4.84 - H2O 5.551e+001 9.835e-001 1.744 -0.007 0.000 18.38 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.620 -99.620 0.000 32.22 -C(4) 9.692e-001 - CO2 9.685e-001 9.687e-001 -0.014 -0.014 0.000 24.10 - HCO3- 7.199e-004 6.965e-004 -3.143 -3.157 -0.014 25.79 - CO3-2 9.641e-011 8.448e-011 -10.016 -10.073 -0.057 -4.07 -H(0) 3.025e-033 - H2 1.513e-033 1.513e-033 -32.820 -32.820 0.000 28.52 -O(0) 1.874e-013 - O2 9.370e-014 9.371e-014 -13.028 -13.028 0.000 32.67 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 117 atm) - - CH4(g) -96.67 -99.62 -2.95 CH4 - CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382. - O2(g) -9.87 -13.03 -3.16 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 126.18 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.24e-001 liters/mole - P * Vm / RT: 0.54724 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.10 1.250e+002 0.639 7.032e+000 7.996e+000 9.643e-001 -H2O(g) 0.07 1.170e+000 0.344 6.375e-002 7.487e-002 1.112e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.005e+000 1.004e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.148 Charge balance - pe = 11.567 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 669 - Density (g/cm3) = 0.99991 - Volume (L) = 1.09213 - Activity of water = 0.983 - Ionic strength = 7.353e-004 - Mass of water (kg) = 9.986e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 1.005e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 126.18 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 - Total H = 1.108627e+002 - Total O = 5.743891e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.353e-004 7.120e-004 -3.134 -3.148 -0.014 0.00 - OH- 3.246e-010 3.137e-010 -9.489 -9.503 -0.015 -4.87 - H2O 5.551e+001 9.829e-001 1.744 -0.007 0.000 18.38 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.588 -99.588 0.000 32.22 -C(4) 1.005e+000 - CO2 1.004e+000 1.005e+000 0.002 0.002 0.000 24.22 - HCO3- 7.353e-004 7.112e-004 -3.134 -3.148 -0.014 25.81 - CO3-2 9.748e-011 8.531e-011 -10.011 -10.069 -0.058 -3.98 -H(0) 3.034e-033 - H2 1.517e-033 1.517e-033 -32.819 -32.819 0.000 28.52 -O(0) 1.828e-013 - O2 9.140e-014 9.141e-014 -13.039 -13.039 0.000 32.64 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 126 atm) - - CH4(g) -96.65 -99.59 -2.94 CH4 - CO2(g) 1.81 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344. - O2(g) -9.87 -13.04 -3.17 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 135.92 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.10e-001 liters/mole - P * Vm / RT: 0.52559 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.13 1.346e+002 0.618 7.996e+000 8.965e+000 9.683e-001 -H2O(g) 0.12 1.308e+000 0.309 7.487e-002 8.712e-002 1.226e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.037e+000 1.035e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.140 Charge balance - pe = 11.574 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 681 - Density (g/cm3) = 1.00081 - Volume (L) = 1.09386 - Activity of water = 0.982 - Ionic strength = 7.492e-004 - Mass of water (kg) = 9.984e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 1.037e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 135.92 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.108382e+002 - Total O = 5.749000e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.492e-004 7.252e-004 -3.125 -3.140 -0.014 0.00 - OH- 3.211e-010 3.103e-010 -9.493 -9.508 -0.015 -4.90 - H2O 5.551e+001 9.824e-001 1.744 -0.008 0.000 18.37 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.570 -99.570 0.000 32.22 -C(4) 1.037e+000 - CO2 1.036e+000 1.037e+000 0.016 0.016 0.000 24.35 - HCO3- 7.492e-004 7.245e-004 -3.125 -3.140 -0.015 25.83 - CO3-2 9.855e-011 8.615e-011 -10.006 -10.065 -0.058 -3.90 -H(0) 3.023e-033 - H2 1.511e-033 1.512e-033 -32.821 -32.821 0.000 28.51 -O(0) 1.807e-013 - O2 9.035e-014 9.036e-014 -13.044 -13.044 0.000 32.62 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 136 atm) - - CH4(g) -96.64 -99.57 -2.93 CH4 - CO2(g) 1.82 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618. - H2(g) -29.69 -32.82 -3.13 H2 - H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309. - O2(g) -9.87 -13.04 -3.17 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 146.14 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.96e-002 liters/mole - P * Vm / RT: 0.50973 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.16 1.447e+002 0.597 8.965e+000 9.935e+000 9.704e-001 -H2O(g) 0.17 1.463e+000 0.278 8.712e-002 1.005e-001 1.337e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.067e+000 1.065e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.132 Charge balance - pe = 11.582 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 693 - Density (g/cm3) = 1.00168 - Volume (L) = 1.09542 - Activity of water = 0.982 - Ionic strength = 7.625e-004 - Mass of water (kg) = 9.982e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.067e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 146.14 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.108114e+002 - Total O = 5.753585e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.625e-004 7.379e-004 -3.118 -3.132 -0.014 0.00 - OH- 3.182e-010 3.074e-010 -9.497 -9.512 -0.015 -4.94 - H2O 5.551e+001 9.818e-001 1.744 -0.008 0.000 18.36 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.567 -99.567 0.000 32.22 -C(4) 1.067e+000 - CO2 1.066e+000 1.066e+000 0.028 0.028 0.000 24.48 - HCO3- 7.625e-004 7.371e-004 -3.118 -3.132 -0.015 25.85 - CO3-2 9.967e-011 8.704e-011 -10.001 -10.060 -0.059 -3.81 -H(0) 2.986e-033 - H2 1.493e-033 1.493e-033 -32.826 -32.826 0.000 28.51 -O(0) 1.815e-013 - O2 9.073e-014 9.075e-014 -13.042 -13.042 0.000 32.59 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 146 atm) - - CH4(g) -96.64 -99.57 -2.92 CH4 - CO2(g) 1.83 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597. - H2(g) -29.69 -32.83 -3.13 H2 - H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278. - O2(g) -9.86 -13.04 -3.18 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 157.33 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.07e-002 liters/mole - P * Vm / RT: 0.49969 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.19 1.557e+002 0.576 9.935e+000 1.091e+001 9.710e-001 -H2O(g) 0.22 1.641e+000 0.250 1.005e-001 1.149e-001 1.443e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.096e+000 1.094e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.125 Charge balance - pe = 11.588 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 705 - Density (g/cm3) = 1.00256 - Volume (L) = 1.09689 - Activity of water = 0.981 - Ionic strength = 7.757e-004 - Mass of water (kg) = 9.979e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.096e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 157.33 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.107826e+002 - Total O = 5.757943e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.757e-004 7.505e-004 -3.110 -3.125 -0.014 0.00 - OH- 3.157e-010 3.049e-010 -9.501 -9.516 -0.015 -4.97 - H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.35 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.549 -99.549 0.000 32.22 -C(4) 1.096e+000 - CO2 1.096e+000 1.096e+000 0.040 0.040 0.000 24.62 - HCO3- 7.757e-004 7.497e-004 -3.110 -3.125 -0.015 25.87 - CO3-2 1.009e-010 8.802e-011 -9.996 -10.055 -0.059 -3.72 -H(0) 2.975e-033 - H2 1.488e-033 1.488e-033 -32.827 -32.827 0.000 28.50 -O(0) 1.789e-013 - O2 8.945e-014 8.946e-014 -13.048 -13.048 0.000 32.56 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 157 atm) - - CH4(g) -96.63 -99.55 -2.91 CH4 - CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576. - H2(g) -29.69 -32.83 -3.13 H2 - H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250. - O2(g) -9.86 -13.05 -3.19 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 169.99 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 8.33e-002 liters/mole - P * Vm / RT: 0.49556 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.23 1.681e+002 0.555 1.091e+001 1.188e+001 9.704e-001 -H2O(g) 0.27 1.846e+000 0.224 1.149e-001 1.304e-001 1.543e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.126e+000 1.124e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.117 Charge balance - pe = 11.603 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 718 - Density (g/cm3) = 1.00348 - Volume (L) = 1.09835 - Activity of water = 0.981 - Ionic strength = 7.895e-004 - Mass of water (kg) = 9.976e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.126e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 169.99 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.107517e+002 - Total O = 5.762311e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.895e-004 7.636e-004 -3.103 -3.117 -0.014 0.00 - OH- 3.134e-010 3.027e-010 -9.504 -9.519 -0.015 -5.01 - H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.34 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.608 -99.608 0.000 32.22 -C(4) 1.126e+000 - CO2 1.125e+000 1.126e+000 0.051 0.051 0.000 24.78 - HCO3- 7.895e-004 7.628e-004 -3.103 -3.118 -0.015 25.89 - CO3-2 1.023e-010 8.914e-011 -9.990 -10.050 -0.060 -3.61 -H(0) 2.834e-033 - H2 1.417e-033 1.417e-033 -32.849 -32.849 0.000 28.50 -O(0) 1.925e-013 - O2 9.624e-014 9.625e-014 -13.017 -13.017 0.000 32.53 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 170 atm) - - CH4(g) -96.70 -99.61 -2.90 CH4 - CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555. - H2(g) -29.72 -32.85 -3.13 H2 - H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224. - O2(g) -9.82 -13.02 -3.19 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 184.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.70e-002 liters/mole - P * Vm / RT: 0.49753 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.26 1.826e+002 0.532 1.188e+001 1.285e+001 9.690e-001 -H2O(g) 0.32 2.085e+000 0.200 1.304e-001 1.467e-001 1.633e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.158e+000 1.155e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.109 Charge balance - pe = 11.614 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 731 - Density (g/cm3) = 1.00448 - Volume (L) = 1.09983 - Activity of water = 0.980 - Ionic strength = 8.044e-004 - Mass of water (kg) = 9.973e-001 - Total alkalinity (eq/kg) = 1.223e-009 - Total CO2 (mol/kg) = 1.158e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 184.67 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.107191e+002 - Total O = 5.766882e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.044e-004 7.778e-004 -3.095 -3.109 -0.015 0.00 - OH- 3.114e-010 3.006e-010 -9.507 -9.522 -0.015 -5.05 - H2O 5.551e+001 9.803e-001 1.744 -0.009 0.000 18.33 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.631 -99.631 0.000 32.22 -C(4) 1.158e+000 - CO2 1.157e+000 1.157e+000 0.063 0.063 0.000 24.97 - HCO3- 8.044e-004 7.770e-004 -3.095 -3.110 -0.015 25.92 - CO3-2 1.039e-010 9.044e-011 -9.983 -10.044 -0.060 -3.48 -H(0) 2.751e-033 - H2 1.376e-033 1.376e-033 -32.862 -32.861 0.000 28.49 -O(0) 1.986e-013 - O2 9.928e-014 9.930e-014 -13.003 -13.003 0.000 32.49 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 185 atm) - - CH4(g) -96.74 -99.63 -2.89 CH4 - CO2(g) 1.86 0.06 -1.79 CO2 Pressure 182.6 atm, phi 0.532. - H2(g) -29.73 -32.86 -3.13 H2 - H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200. - O2(g) -9.80 -13.00 -3.20 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 201.97 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.16e-002 liters/mole - P * Vm / RT: 0.50585 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.30 1.996e+002 0.510 1.285e+001 1.381e+001 9.668e-001 -H2O(g) 0.37 2.367e+000 0.178 1.467e-001 1.638e-001 1.710e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.191e+000 1.188e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.100 Charge balance - pe = 11.627 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 746 - Density (g/cm3) = 1.00558 - Volume (L) = 1.10140 - Activity of water = 0.980 - Ionic strength = 8.208e-004 - Mass of water (kg) = 9.970e-001 - Total alkalinity (eq/kg) = 1.226e-009 - Total CO2 (mol/kg) = 1.191e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 201.97 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.106849e+002 - Total O = 5.771813e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.208e-004 7.935e-004 -3.086 -3.100 -0.015 0.00 - OH- 3.097e-010 2.988e-010 -9.509 -9.525 -0.015 -5.11 - H2O 5.551e+001 9.797e-001 1.744 -0.009 0.000 18.32 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.661 -99.660 0.000 32.22 -C(4) 1.191e+000 - CO2 1.191e+000 1.191e+000 0.076 0.076 0.000 25.18 - HCO3- 8.208e-004 7.926e-004 -3.086 -3.101 -0.015 25.95 - CO3-2 1.058e-010 9.199e-011 -9.976 -10.036 -0.061 -3.34 -H(0) 2.655e-033 - H2 1.327e-033 1.328e-033 -32.877 -32.877 0.000 28.49 -O(0) 2.063e-013 - O2 1.032e-013 1.032e-013 -12.986 -12.986 0.000 32.45 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 202 atm) - - CH4(g) -96.78 -99.66 -2.88 CH4 - CO2(g) 1.86 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510. - H2(g) -29.74 -32.88 -3.13 H2 - H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178. - O2(g) -9.78 -12.99 -3.21 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 222.59 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.69e-002 liters/mole - P * Vm / RT: 0.52089 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.34 2.199e+002 0.486 1.381e+001 1.478e+001 9.640e-001 -H2O(g) 0.43 2.701e+000 0.158 1.638e-001 1.815e-001 1.771e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.228e+000 1.224e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.091 Charge balance - pe = 11.637 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 762 - Density (g/cm3) = 1.00681 - Volume (L) = 1.10306 - Activity of water = 0.979 - Ionic strength = 8.392e-004 - Mass of water (kg) = 9.967e-001 - Total alkalinity (eq/kg) = 1.227e-009 - Total CO2 (mol/kg) = 1.228e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 222.59 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 66 - Total H = 1.106495e+002 - Total O = 5.777239e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.392e-004 8.110e-004 -3.076 -3.091 -0.015 0.00 - OH- 3.081e-010 2.973e-010 -9.511 -9.527 -0.016 -5.17 - H2O 5.551e+001 9.791e-001 1.744 -0.009 0.000 18.30 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.666 -99.666 0.000 32.22 -C(4) 1.228e+000 - CO2 1.227e+000 1.227e+000 0.089 0.089 0.000 25.43 - HCO3- 8.392e-004 8.101e-004 -3.076 -3.091 -0.015 25.99 - CO3-2 1.081e-010 9.386e-011 -9.966 -10.028 -0.061 -3.17 -H(0) 2.592e-033 - H2 1.296e-033 1.296e-033 -32.887 -32.887 0.000 28.48 -O(0) 2.082e-013 - O2 1.041e-013 1.041e-013 -12.983 -12.982 0.000 32.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 223 atm) - - CH4(g) -96.81 -99.67 -2.86 CH4 - CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486. - H2(g) -29.75 -32.89 -3.13 H2 - H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158. - O2(g) -9.76 -12.98 -3.22 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 247.29 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.27e-002 liters/mole - P * Vm / RT: 0.54314 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.39 2.442e+002 0.463 1.478e+001 1.574e+001 9.608e-001 -H2O(g) 0.49 3.098e+000 0.140 1.815e-001 1.996e-001 1.814e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.268e+000 1.263e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.080 Charge balance - pe = 11.647 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 781 - Density (g/cm3) = 1.00818 - Volume (L) = 1.10485 - Activity of water = 0.978 - Ionic strength = 8.601e-004 - Mass of water (kg) = 9.964e-001 - Total alkalinity (eq/kg) = 1.228e-009 - Total CO2 (mol/kg) = 1.268e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 247.29 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 - Total H = 1.106132e+002 - Total O = 5.783273e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.601e-004 8.309e-004 -3.065 -3.080 -0.015 0.00 - OH- 3.069e-010 2.960e-010 -9.513 -9.529 -0.016 -5.24 - H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.28 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.661 -99.661 0.000 32.22 -C(4) 1.268e+000 - CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 25.73 - HCO3- 8.601e-004 8.300e-004 -3.065 -3.081 -0.015 26.03 - CO3-2 1.109e-010 9.612e-011 -9.955 -10.017 -0.062 -2.97 -H(0) 2.537e-033 - H2 1.269e-033 1.269e-033 -32.897 -32.897 0.000 28.47 -O(0) 2.073e-013 - O2 1.037e-013 1.037e-013 -12.984 -12.984 0.000 32.34 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 247 atm) - - CH4(g) -96.82 -99.66 -2.84 CH4 - CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463. - H2(g) -29.76 -32.90 -3.13 H2 - H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140. - O2(g) -9.75 -12.98 -3.23 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 276.96 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.91e-002 liters/mole - P * Vm / RT: 0.57321 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.44 2.734e+002 0.441 1.574e+001 1.669e+001 9.572e-001 -H2O(g) 0.55 3.570e+000 0.123 1.996e-001 2.180e-001 1.834e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.311e+000 1.306e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.069 Charge balance - pe = 11.664 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 803 - Density (g/cm3) = 1.00973 - Volume (L) = 1.10678 - Activity of water = 0.978 - Ionic strength = 8.841e-004 - Mass of water (kg) = 9.961e-001 - Total alkalinity (eq/kg) = 1.228e-009 - Total CO2 (mol/kg) = 1.311e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 276.96 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 82 - Total H = 1.105765e+002 - Total O = 5.790002e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.841e-004 8.538e-004 -3.054 -3.069 -0.015 0.00 - OH- 3.062e-010 2.952e-010 -9.514 -9.530 -0.016 -5.33 - H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.26 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.708 -99.708 0.000 32.22 -C(4) 1.311e+000 - CO2 1.310e+000 1.310e+000 0.117 0.117 0.000 26.08 - HCO3- 8.841e-004 8.528e-004 -3.054 -3.069 -0.016 26.08 - CO3-2 1.142e-010 9.888e-011 -9.942 -10.005 -0.063 -2.73 -H(0) 2.401e-033 - H2 1.201e-033 1.201e-033 -32.921 -32.921 0.000 28.45 -O(0) 2.189e-013 - O2 1.095e-013 1.095e-013 -12.961 -12.961 0.000 32.27 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 277 atm) - - CH4(g) -96.89 -99.71 -2.81 CH4 - CO2(g) 1.88 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441. - H2(g) -29.79 -32.92 -3.13 H2 - H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123. - O2(g) -9.71 -12.96 -3.25 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 312.64 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.59e-002 liters/mole - P * Vm / RT: 0.61190 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.49 3.085e+002 0.420 1.669e+001 1.765e+001 9.535e-001 -H2O(g) 0.62 4.130e+000 0.109 2.180e-001 2.363e-001 1.829e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.358e+000 1.352e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.055 Charge balance - pe = 11.676 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 828 - Density (g/cm3) = 1.01146 - Volume (L) = 1.10884 - Activity of water = 0.977 - Ionic strength = 9.118e-004 - Mass of water (kg) = 9.957e-001 - Total alkalinity (eq/kg) = 1.229e-009 - Total CO2 (mol/kg) = 1.358e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 312.64 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 86 - Total H = 1.105399e+002 - Total O = 5.797480e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.118e-004 8.802e-004 -3.040 -3.055 -0.015 0.00 - OH- 3.060e-010 2.949e-010 -9.514 -9.530 -0.016 -5.43 - H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.23 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.699 -99.699 0.000 32.22 -C(4) 1.358e+000 - CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 26.49 - HCO3- 9.118e-004 8.791e-004 -3.040 -3.056 -0.016 26.15 - CO3-2 1.183e-010 1.023e-010 -9.927 -9.990 -0.063 -2.46 -H(0) 2.335e-033 - H2 1.168e-033 1.168e-033 -32.933 -32.933 0.000 28.44 -O(0) 2.165e-013 - O2 1.082e-013 1.083e-013 -12.966 -12.966 0.000 32.18 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 313 atm) - - CH4(g) -96.92 -99.70 -2.78 CH4 - CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420. - H2(g) -29.80 -32.93 -3.13 H2 - H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109. - O2(g) -9.69 -12.97 -3.27 O2 - - -Reaction step 21. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 355.56 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.30e-002 liters/mole - P * Vm / RT: 0.66019 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.55 3.508e+002 0.401 1.765e+001 1.860e+001 9.499e-001 -H2O(g) 0.68 4.795e+000 0.096 2.363e-001 2.542e-001 1.795e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.409e+000 1.403e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.041 Charge balance - pe = 11.686 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 857 - Density (g/cm3) = 1.01340 - Volume (L) = 1.11100 - Activity of water = 0.976 - Ionic strength = 9.440e-004 - Mass of water (kg) = 9.954e-001 - Total alkalinity (eq/kg) = 1.229e-009 - Total CO2 (mol/kg) = 1.409e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 355.56 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 93 - Total H = 1.105040e+002 - Total O = 5.805714e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.440e-004 9.108e-004 -3.025 -3.041 -0.016 0.00 - OH- 3.066e-010 2.953e-010 -9.513 -9.530 -0.016 -5.54 - H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 18.20 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -99.666 -99.666 0.000 32.22 -C(4) 1.409e+000 - CO2 1.408e+000 1.408e+000 0.149 0.149 0.000 26.97 - HCO3- 9.440e-004 9.097e-004 -3.025 -3.041 -0.016 26.22 - CO3-2 1.234e-010 1.064e-010 -9.909 -9.973 -0.064 -2.13 -H(0) 2.292e-033 - H2 1.146e-033 1.146e-033 -32.941 -32.941 0.000 28.42 -O(0) 2.075e-013 - O2 1.037e-013 1.038e-013 -12.984 -12.984 0.000 32.08 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 356 atm) - - CH4(g) -96.92 -99.67 -2.75 CH4 - CO2(g) 1.89 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401. - H2(g) -29.81 -32.94 -3.13 H2 - H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096. - O2(g) -9.69 -12.98 -3.29 O2 - - -Reaction step 22. - -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 407.24 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.05e-002 liters/mole - P * Vm / RT: 0.71936 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.60 4.017e+002 0.385 1.860e+001 1.954e+001 9.467e-001 -H2O(g) 0.75 5.580e+000 0.085 2.542e-001 2.715e-001 1.729e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.463e+000 1.456e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.024 Charge balance - pe = 12.317 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 891 - Density (g/cm3) = 1.01555 - Volume (L) = 1.11322 - Activity of water = 0.975 - Ionic strength = 9.817e-004 - Mass of water (kg) = 9.951e-001 - Total alkalinity (eq/kg) = 1.229e-009 - Total CO2 (mol/kg) = 1.463e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 407.24 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.104694e+002 - Total O = 5.814643e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.817e-004 9.466e-004 -3.008 -3.024 -0.016 0.00 - OH- 3.083e-010 2.967e-010 -9.511 -9.528 -0.017 -5.68 - H2O 5.551e+001 9.751e-001 1.744 -0.011 0.000 18.16 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.594 -104.594 0.000 32.22 -C(4) 1.463e+000 - CO2 1.462e+000 1.462e+000 0.165 0.165 0.000 27.53 - HCO3- 9.817e-004 9.454e-004 -3.008 -3.024 -0.016 26.31 - CO3-2 1.296e-010 1.115e-010 -9.887 -9.953 -0.065 -1.74 -H(0) 1.285e-034 - H2 6.425e-035 6.426e-035 -34.192 -34.192 0.000 28.40 -O(0) 5.997e-011 - O2 2.998e-011 2.999e-011 -10.523 -10.523 0.000 31.97 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 407 atm) - - CH4(g) -101.89 -104.59 -2.71 CH4 - CO2(g) 1.90 0.17 -1.73 CO2 Pressure 401.7 atm, phi 0.385. - H2(g) -31.06 -34.19 -3.13 H2 - H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085. - O2(g) -7.20 -10.52 -3.32 O2 - - -Reaction step 23. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 469.52 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.81e-002 liters/mole - P * Vm / RT: 0.79102 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.67 4.630e+002 0.372 1.954e+001 2.049e+001 9.446e-001 -H2O(g) 0.81 6.503e+000 0.076 2.715e-001 2.878e-001 1.627e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.519e+000 1.511e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.005 Charge balance - pe = 12.335 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 931 - Density (g/cm3) = 1.01793 - Volume (L) = 1.11539 - Activity of water = 0.974 - Ionic strength = 1.026e-003 - Mass of water (kg) = 9.948e-001 - Total alkalinity (eq/kg) = 1.230e-009 - Total CO2 (mol/kg) = 1.519e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 469.52 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.104369e+002 - Total O = 5.824097e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.026e-003 9.888e-004 -2.989 -3.005 -0.016 0.00 - OH- 3.113e-010 2.994e-010 -9.507 -9.524 -0.017 -5.83 - H2O 5.551e+001 9.742e-001 1.744 -0.011 0.000 18.11 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.603 -104.603 0.000 32.22 -C(4) 1.519e+000 - CO2 1.518e+000 1.519e+000 0.181 0.181 0.000 28.18 - HCO3- 1.026e-003 9.875e-004 -2.989 -3.005 -0.017 26.41 - CO3-2 1.374e-010 1.179e-010 -9.862 -9.929 -0.067 -1.30 -H(0) 1.213e-034 - H2 6.065e-035 6.067e-035 -34.217 -34.217 0.000 28.38 -O(0) 5.998e-011 - O2 2.999e-011 3.000e-011 -10.523 -10.523 0.000 31.84 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 470 atm) - - CH4(g) -101.94 -104.60 -2.66 CH4 - CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372. - H2(g) -31.08 -34.22 -3.13 H2 - H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076. - O2(g) -7.17 -10.52 -3.36 O2 - - -Reaction step 24. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 544.80 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.60e-002 liters/mole - P * Vm / RT: 0.87735 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.73 5.372e+002 0.364 2.049e+001 2.143e+001 9.443e-001 -H2O(g) 0.88 7.586e+000 0.068 2.878e-001 3.026e-001 1.485e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.576e+000 1.567e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.983 Charge balance - pe = 12.355 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 978 - Density (g/cm3) = 1.02055 - Volume (L) = 1.11734 - Activity of water = 0.973 - Ionic strength = 1.079e-003 - Mass of water (kg) = 9.945e-001 - Total alkalinity (eq/kg) = 1.230e-009 - Total CO2 (mol/kg) = 1.576e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 544.80 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.104072e+002 - Total O = 5.833750e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.079e-003 1.039e-003 -2.967 -2.983 -0.016 0.00 - OH- 3.163e-010 3.039e-010 -9.500 -9.517 -0.017 -6.01 - H2O 5.551e+001 9.732e-001 1.744 -0.012 0.000 18.06 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.617 -104.617 0.000 32.22 -C(4) 1.576e+000 - CO2 1.574e+000 1.575e+000 0.197 0.197 0.000 28.93 - HCO3- 1.079e-003 1.038e-003 -2.967 -2.984 -0.017 26.52 - CO3-2 1.471e-010 1.258e-010 -9.832 -9.900 -0.068 -0.77 -H(0) 1.132e-034 - H2 5.659e-035 5.660e-035 -34.247 -34.247 0.000 28.36 -O(0) 6.001e-011 - O2 3.000e-011 3.001e-011 -10.523 -10.523 0.000 31.68 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 545 atm) - - CH4(g) -102.02 -104.62 -2.60 CH4 - CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364. - H2(g) -31.11 -34.25 -3.13 H2 - H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068. - O2(g) -7.13 -10.52 -3.40 O2 - - -Reaction step 25. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 636.28 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.41e-002 liters/mole - P * Vm / RT: 0.98131 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.80 6.274e+002 0.360 2.143e+001 2.238e+001 9.471e-001 -H2O(g) 0.95 8.849e+000 0.062 3.026e-001 3.156e-001 1.300e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.629e+000 1.620e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.959 Charge balance - pe = 12.378 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1035 - Density (g/cm3) = 1.02342 - Volume (L) = 1.11879 - Activity of water = 0.972 - Ionic strength = 1.142e-003 - Mass of water (kg) = 9.943e-001 - Total alkalinity (eq/kg) = 1.230e-009 - Total CO2 (mol/kg) = 1.629e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 636.28 - Electrical balance (eq) = -1.223e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.103812e+002 - Total O = 5.843032e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.142e-003 1.099e-003 -2.942 -2.959 -0.017 0.00 - OH- 3.239e-010 3.109e-010 -9.490 -9.507 -0.018 -6.21 - H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.99 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.635 -104.635 0.000 32.22 -C(4) 1.629e+000 - CO2 1.628e+000 1.628e+000 0.212 0.212 0.000 29.79 - HCO3- 1.142e-003 1.098e-003 -2.942 -2.960 -0.017 26.66 - CO3-2 1.594e-010 1.359e-010 -9.797 -9.867 -0.069 -0.17 -H(0) 1.041e-034 - H2 5.206e-035 5.207e-035 -34.284 -34.283 0.000 28.33 -O(0) 6.001e-011 - O2 3.001e-011 3.001e-011 -10.523 -10.523 0.000 31.51 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 636 atm) - - CH4(g) -102.10 -104.64 -2.53 CH4 - CO2(g) 1.89 0.21 -1.68 CO2 Pressure 627.4 atm, phi 0.360. - H2(g) -31.15 -34.28 -3.13 H2 - H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062. - O2(g) -7.08 -10.52 -3.45 O2 - - -Reaction step 26. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 748.40 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.23e-002 liters/mole - P * Vm / RT: 1.10714 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.87 7.381e+002 0.363 2.238e+001 2.333e+001 9.548e-001 -H2O(g) 1.01 1.032e+001 0.057 3.156e-001 3.263e-001 1.063e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.675e+000 1.665e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.931 Charge balance - pe = 12.405 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1105 - Density (g/cm3) = 1.02658 - Volume (L) = 1.11926 - Activity of water = 0.972 - Ionic strength = 1.220e-003 - Mass of water (kg) = 9.941e-001 - Total alkalinity (eq/kg) = 1.229e-009 - Total CO2 (mol/kg) = 1.675e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 748.40 - Electrical balance (eq) = -1.222e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.103599e+002 - Total O = 5.851008e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.220e-003 1.173e-003 -2.914 -2.931 -0.017 0.00 - OH- 3.352e-010 3.215e-010 -9.475 -9.493 -0.018 -6.44 - H2O 5.551e+001 9.715e-001 1.744 -0.013 0.000 17.91 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.660 -104.660 0.000 32.22 -C(4) 1.675e+000 - CO2 1.674e+000 1.674e+000 0.224 0.224 0.000 30.79 - HCO3- 1.220e-003 1.171e-003 -2.914 -2.931 -0.018 26.82 - CO3-2 1.753e-010 1.488e-010 -9.756 -9.827 -0.071 0.53 -H(0) 9.405e-035 - H2 4.702e-035 4.704e-035 -34.328 -34.328 0.000 28.29 -O(0) 6.001e-011 - O2 3.000e-011 3.001e-011 -10.523 -10.523 0.000 31.30 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 748 atm) - - CH4(g) -102.21 -104.66 -2.45 CH4 - CO2(g) 1.88 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363. - H2(g) -31.19 -34.33 -3.13 H2 - H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057. - O2(g) -7.02 -10.52 -3.51 O2 - - -Reaction step 27. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 887.80 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.06e-002 liters/mole - P * Vm / RT: 1.26122 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.94 8.758e+002 0.375 2.333e+001 2.431e+001 9.704e-001 -H2O(g) 1.08 1.203e+001 0.053 3.263e-001 3.339e-001 7.633e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.705e+000 1.695e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.898 Charge balance - pe = 12.435 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1192 - Density (g/cm3) = 1.03007 - Volume (L) = 1.11800 - Activity of water = 0.971 - Ionic strength = 1.317e-003 - Mass of water (kg) = 9.940e-001 - Total alkalinity (eq/kg) = 1.228e-009 - Total CO2 (mol/kg) = 1.705e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 887.80 - Electrical balance (eq) = -1.221e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.103446e+002 - Total O = 5.856166e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.317e-003 1.265e-003 -2.880 -2.898 -0.018 0.00 - OH- 3.522e-010 3.373e-010 -9.453 -9.472 -0.019 -6.70 - H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.82 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.693 -104.693 0.000 32.22 -C(4) 1.705e+000 - CO2 1.704e+000 1.704e+000 0.231 0.232 0.000 31.94 - HCO3- 1.317e-003 1.263e-003 -2.880 -2.899 -0.018 27.01 - CO3-2 1.964e-010 1.659e-010 -9.707 -9.780 -0.073 1.35 -H(0) 8.295e-035 - H2 4.147e-035 4.149e-035 -34.382 -34.382 0.000 28.25 -O(0) 6.001e-011 - O2 3.001e-011 3.002e-011 -10.523 -10.523 0.000 31.07 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 888 atm) - - CH4(g) -102.34 -104.69 -2.35 CH4 - CO2(g) 1.86 0.23 -1.63 CO2 Pressure 875.8 atm, phi 0.375. - H2(g) -31.25 -34.38 -3.13 H2 - H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053. - O2(g) -6.94 -10.52 -3.58 O2 - - -Reaction step 28. - -Using solution 1. -Using gas phase 1. -Using temperature 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1064.99 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.90e-002 liters/mole - P * Vm / RT: 1.45380 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 3.02 1.051e+003 0.401 2.431e+001 2.530e+001 9.986e-001 -H2O(g) 1.15 1.403e+001 0.051 3.339e-001 3.377e-001 3.793e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.706e+000 1.696e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.859 Charge balance - pe = 12.471 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 75 oC) = 1305 - Density (g/cm3) = 1.03404 - Volume (L) = 1.11377 - Activity of water = 0.971 - Ionic strength = 1.443e-003 - Mass of water (kg) = 9.939e-001 - Total alkalinity (eq/kg) = 1.228e-009 - Total CO2 (mol/kg) = 1.706e+000 - Temperature (deg C) = 75.00 - Pressure (atm) = 1064.99 - Electrical balance (eq) = -1.220e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.103371e+002 - Total O = 5.856063e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.443e-003 1.383e-003 -2.841 -2.859 -0.018 0.00 - OH- 3.781e-010 3.616e-010 -9.422 -9.442 -0.019 -7.01 - H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.71 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -104.738 -104.738 0.000 32.22 -C(4) 1.706e+000 - CO2 1.705e+000 1.706e+000 0.232 0.232 0.000 33.27 - HCO3- 1.443e-003 1.381e-003 -2.841 -2.860 -0.019 27.23 - CO3-2 2.252e-010 1.892e-010 -9.647 -9.723 -0.076 2.32 -H(0) 7.079e-035 - H2 3.539e-035 3.541e-035 -34.451 -34.451 0.000 28.21 -O(0) 6.002e-011 - O2 3.001e-011 3.002e-011 -10.523 -10.523 0.000 30.79 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(348 K, 1065 atm) - - CH4(g) -102.51 -104.74 -2.23 CH4 - CO2(g) 1.84 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401. - H2(g) -31.32 -34.45 -3.13 H2 - H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051. - O2(g) -6.85 -10.52 -3.67 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - USE solution 1 - USE gas_phase 1 - USE reaction 1 - REACTION_TEMPERATURE 4 - 100 - USER_GRAPH 2 - -headings 100C - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.00 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.04e+001 liters/mole - P * Vm / RT: 0.99132 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 -H2O(g) -0.00 9.971e-001 0.991 0.000e+000 3.285e-002 3.285e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 6.120 Charge balance - pe = 6.720 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1 - Density (g/cm3) = 0.95835 - Volume (L) = 1.04285 - Activity of water = 1.000 - Ionic strength = 7.610e-007 - Mass of water (kg) = 9.994e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 1.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 - Iterations = 23 - Total H = 1.109467e+002 - Total O = 5.547337e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.616e-007 7.607e-007 -6.118 -6.119 -0.001 -5.96 - H+ 7.604e-007 7.594e-007 -6.119 -6.120 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.80 -H(0) 1.629e-029 - H2 8.146e-030 8.146e-030 -29.089 -29.089 0.000 28.57 -O(0) 2.746e-015 - O2 1.373e-015 1.373e-015 -14.862 -14.862 0.000 33.90 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 1 atm) - - H2(g) -25.99 -29.09 -3.10 H2 - H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991. - O2(g) -11.75 -14.86 -3.11 O2 - - -Reaction step 2. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 23.30 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.23e+000 liters/mole - P * Vm / RT: 0.93389 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.35 2.216e+001 0.939 0.000e+000 7.749e-001 7.749e-001 -H2O(g) 0.06 1.138e+000 0.877 3.285e-002 3.980e-002 6.953e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.253e-001 2.251e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.536 Charge balance - pe = 9.310 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 365 - Density (g/cm3) = 0.96456 - Volume (L) = 1.05771 - Activity of water = 0.996 - Ionic strength = 2.980e-004 - Mass of water (kg) = 9.993e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 2.253e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 23.30 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.109328e+002 - Total O = 5.591664e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.980e-004 2.914e-004 -3.526 -3.536 -0.010 0.00 - OH- 2.059e-009 2.011e-009 -8.686 -8.697 -0.010 -6.02 - H2O 5.551e+001 9.962e-001 1.744 -0.002 0.000 18.78 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -87.927 -87.927 0.000 32.22 -C(4) 2.253e-001 - CO2 2.250e-001 2.250e-001 -0.648 -0.648 0.000 21.03 - HCO3- 2.980e-004 2.912e-004 -3.526 -3.536 -0.010 24.63 - CO3-2 7.857e-011 7.164e-011 -10.105 -10.145 -0.040 -8.82 -H(0) 1.556e-029 - H2 7.780e-030 7.781e-030 -29.109 -29.109 0.000 28.56 -O(0) 2.872e-015 - O2 1.436e-015 1.436e-015 -14.843 -14.843 0.000 33.82 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 23 atm) - - CH4(g) -84.88 -87.93 -3.04 CH4 - CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939. - H2(g) -26.01 -29.11 -3.10 H2 - H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877. - O2(g) -11.72 -14.84 -3.13 O2 - - -Reaction step 3. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 44.13 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.09e-001 liters/mole - P * Vm / RT: 0.87714 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.63 4.284e+001 0.888 7.749e-001 1.595e+000 8.200e-001 -H2O(g) 0.11 1.293e+000 0.779 3.980e-002 4.815e-002 8.344e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.055e-001 4.052e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.406 Charge balance - pe = 1.982 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 492 - Density (g/cm3) = 0.96949 - Volume (L) = 1.06944 - Activity of water = 0.993 - Ionic strength = 4.029e-004 - Mass of water (kg) = 9.991e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 4.055e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 44.13 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 - Total H = 1.109161e+002 - Total O = 5.626837e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.029e-004 3.925e-004 -3.395 -3.406 -0.011 0.00 - OH- 1.555e-009 1.514e-009 -8.808 -8.820 -0.012 -6.11 - H2O 5.551e+001 9.931e-001 1.744 -0.003 0.000 18.76 -C(-4) 9.398e-029 - CH4 9.398e-029 9.399e-029 -28.027 -28.027 0.000 32.22 -C(4) 4.055e-001 - CO2 4.051e-001 4.051e-001 -0.392 -0.392 0.000 21.38 - HCO3- 4.029e-004 3.923e-004 -3.395 -3.406 -0.012 24.70 - CO3-2 8.150e-011 7.325e-011 -10.089 -10.135 -0.046 -8.56 -H(0) 1.252e-014 - H2 6.258e-015 6.259e-015 -14.204 -14.204 0.000 28.55 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -44.672 -44.672 0.000 33.76 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 44 atm) - - CH4(g) -25.00 -28.03 -3.02 CH4 - CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888. - H2(g) -11.10 -14.20 -3.10 H2 - H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779. - O2(g) -41.53 -44.67 -3.14 O2 - - -Reaction step 4. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 63.41 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.98e-001 liters/mole - P * Vm / RT: 0.82509 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.79 6.194e+001 0.843 1.595e+000 2.452e+000 8.568e-001 -H2O(g) 0.17 1.465e+000 0.694 4.815e-002 5.800e-002 9.850e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.489e-001 5.483e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.339 Charge balance - pe = 1.909 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 576 - Density (g/cm3) = 0.97342 - Volume (L) = 1.07863 - Activity of water = 0.991 - Ionic strength = 4.715e-004 - Mass of water (kg) = 9.989e-001 - Total alkalinity (eq/kg) = 1.217e-009 - Total CO2 (mol/kg) = 5.489e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 63.41 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.108964e+002 - Total O = 5.654487e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.715e-004 4.585e-004 -3.327 -3.339 -0.012 0.00 - OH- 1.352e-009 1.313e-009 -8.869 -8.882 -0.013 -6.19 - H2O 5.551e+001 9.907e-001 1.744 -0.004 0.000 18.74 -C(-4) 1.669e-027 - CH4 1.669e-027 1.669e-027 -26.778 -26.778 0.000 32.22 -C(4) 5.489e-001 - CO2 5.484e-001 5.485e-001 -0.261 -0.261 0.000 21.69 - HCO3- 4.715e-004 4.582e-004 -3.327 -3.339 -0.012 24.76 - CO3-2 8.387e-011 7.477e-011 -10.076 -10.126 -0.050 -8.33 -H(0) 2.354e-014 - H2 1.177e-014 1.177e-014 -13.929 -13.929 0.000 28.54 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.238 -45.238 0.000 33.69 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 63 atm) - - CH4(g) -23.77 -26.78 -3.01 CH4 - CO2(g) 1.67 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843. - H2(g) -10.83 -13.93 -3.10 H2 - H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694. - O2(g) -42.09 -45.24 -3.15 O2 - - -Reaction step 5. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 81.19 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.94e-001 liters/mole - P * Vm / RT: 0.77826 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.90 7.954e+001 0.804 2.452e+000 3.338e+000 8.859e-001 -H2O(g) 0.22 1.655e+000 0.620 5.800e-002 6.944e-002 1.144e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.632e-001 6.624e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.296 Charge balance - pe = 1.857 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 636 - Density (g/cm3) = 0.97657 - Volume (L) = 1.08581 - Activity of water = 0.989 - Ionic strength = 5.210e-004 - Mass of water (kg) = 9.987e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 6.632e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 81.19 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.108736e+002 - Total O = 5.676155e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.210e-004 5.060e-004 -3.283 -3.296 -0.013 0.00 - OH- 1.243e-009 1.205e-009 -8.906 -8.919 -0.013 -6.27 - H2O 5.551e+001 9.887e-001 1.744 -0.005 0.000 18.72 -C(-4) 1.121e-026 - CH4 1.121e-026 1.121e-026 -25.950 -25.950 0.000 32.22 -C(4) 6.632e-001 - CO2 6.627e-001 6.628e-001 -0.179 -0.179 0.000 21.98 - HCO3- 5.210e-004 5.056e-004 -3.283 -3.296 -0.013 24.81 - CO3-2 8.593e-011 7.619e-011 -10.066 -10.118 -0.052 -8.12 -H(0) 3.576e-014 - H2 1.788e-014 1.788e-014 -13.748 -13.748 0.000 28.53 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.616 -45.616 0.000 33.64 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 81 atm) - - CH4(g) -22.96 -25.95 -2.99 CH4 - CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804. - H2(g) -10.65 -13.75 -3.10 H2 - H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620. - O2(g) -42.46 -45.62 -3.16 O2 - - -Reaction step 6. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 97.67 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 2.31e-001 liters/mole - P * Vm / RT: 0.73690 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 1.98 9.580e+001 0.770 3.338e+000 4.246e+000 9.083e-001 -H2O(g) 0.27 1.862e+000 0.556 6.944e-002 8.254e-002 1.310e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.553e-001 7.541e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.266 Charge balance - pe = 2.060 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 681 - Density (g/cm3) = 0.97912 - Volume (L) = 1.09145 - Activity of water = 0.987 - Ionic strength = 5.587e-004 - Mass of water (kg) = 9.985e-001 - Total alkalinity (eq/kg) = 1.218e-009 - Total CO2 (mol/kg) = 7.553e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 97.67 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.108474e+002 - Total O = 5.693194e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.587e-004 5.420e-004 -3.253 -3.266 -0.013 0.00 - OH- 1.175e-009 1.139e-009 -8.930 -8.944 -0.014 -6.33 - H2O 5.551e+001 9.872e-001 1.744 -0.006 0.000 18.71 -C(-4) 5.146e-028 - CH4 5.146e-028 5.147e-028 -27.288 -27.288 0.000 32.22 -C(4) 7.553e-001 - CO2 7.547e-001 7.548e-001 -0.122 -0.122 0.000 22.25 - HCO3- 5.587e-004 5.416e-004 -3.253 -3.266 -0.013 24.86 - CO3-2 8.777e-011 7.751e-011 -10.057 -10.111 -0.054 -7.93 -H(0) 1.586e-014 - H2 7.932e-015 7.933e-015 -14.101 -14.101 0.000 28.52 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -44.924 -44.924 0.000 33.58 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 98 atm) - - CH4(g) -24.31 -27.29 -2.98 CH4 - CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770. - H2(g) -11.00 -14.10 -3.10 H2 - H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556. - O2(g) -41.76 -44.92 -3.17 O2 - - -Reaction step 7. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 113.09 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.90e-001 liters/mole - P * Vm / RT: 0.70109 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.05 1.110e+002 0.740 4.246e+000 5.171e+000 9.249e-001 -H2O(g) 0.32 2.089e+000 0.499 8.254e-002 9.733e-002 1.479e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.307e-001 8.292e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.244 Charge balance - pe = 2.015 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 717 - Density (g/cm3) = 0.98123 - Volume (L) = 1.09595 - Activity of water = 0.986 - Ionic strength = 5.885e-004 - Mass of water (kg) = 9.982e-001 - Total alkalinity (eq/kg) = 1.219e-009 - Total CO2 (mol/kg) = 8.307e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 113.09 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.108178e+002 - Total O = 5.706733e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.885e-004 5.706e-004 -3.230 -3.244 -0.013 0.00 - OH- 1.130e-009 1.094e-009 -8.947 -8.961 -0.014 -6.40 - H2O 5.551e+001 9.859e-001 1.744 -0.006 0.000 18.70 -C(-4) 1.918e-027 - CH4 1.918e-027 1.918e-027 -26.717 -26.717 0.000 32.22 -C(4) 8.307e-001 - CO2 8.301e-001 8.302e-001 -0.081 -0.081 0.000 22.49 - HCO3- 5.885e-004 5.701e-004 -3.230 -3.244 -0.014 24.90 - CO3-2 8.945e-011 7.876e-011 -10.048 -10.104 -0.055 -7.75 -H(0) 2.132e-014 - H2 1.066e-014 1.066e-014 -13.972 -13.972 0.000 28.52 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.193 -45.193 0.000 33.54 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 113 atm) - - CH4(g) -23.75 -26.72 -2.96 CH4 - CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740. - H2(g) -10.87 -13.97 -3.10 H2 - H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499. - O2(g) -42.02 -45.19 -3.17 O2 - - -Reaction step 8. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 127.80 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.61e-001 liters/mole - P * Vm / RT: 0.67082 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.10 1.255e+002 0.713 5.171e+000 6.108e+000 9.370e-001 -H2O(g) 0.37 2.338e+000 0.450 9.733e-002 1.138e-001 1.649e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.940e-001 8.922e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.226 Charge balance - pe = 1.887 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 747 - Density (g/cm3) = 0.98304 - Volume (L) = 1.09959 - Activity of water = 0.985 - Ionic strength = 6.132e-004 - Mass of water (kg) = 9.979e-001 - Total alkalinity (eq/kg) = 1.220e-009 - Total CO2 (mol/kg) = 8.940e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 127.80 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.107848e+002 - Total O = 5.717674e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.132e-004 5.942e-004 -3.212 -3.226 -0.014 0.00 - OH- 1.098e-009 1.062e-009 -8.959 -8.974 -0.014 -6.46 - H2O 5.551e+001 9.848e-001 1.744 -0.007 0.000 18.68 -C(-4) 2.979e-026 - CH4 2.979e-026 2.979e-026 -25.526 -25.526 0.000 32.22 -C(4) 8.940e-001 - CO2 8.934e-001 8.935e-001 -0.049 -0.049 0.000 22.72 - HCO3- 6.132e-004 5.936e-004 -3.212 -3.226 -0.014 24.94 - CO3-2 9.104e-011 7.996e-011 -10.041 -10.097 -0.056 -7.59 -H(0) 4.120e-014 - H2 2.060e-014 2.060e-014 -13.686 -13.686 0.000 28.51 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.777 -45.777 0.000 33.49 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 128 atm) - - CH4(g) -22.58 -25.53 -2.95 CH4 - CO2(g) 1.86 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713. - H2(g) -10.59 -13.69 -3.10 H2 - H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450. - O2(g) -42.60 -45.78 -3.18 O2 - - -Reaction step 9. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 142.14 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.39e-001 liters/mole - P * Vm / RT: 0.64603 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.14 1.395e+002 0.688 6.108e+000 7.053e+000 9.456e-001 -H2O(g) 0.42 2.611e+000 0.406 1.138e-001 1.320e-001 1.818e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.488e-001 9.465e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.212 Charge balance - pe = 1.838 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 773 - Density (g/cm3) = 0.98462 - Volume (L) = 1.10262 - Activity of water = 0.984 - Ionic strength = 6.344e-004 - Mass of water (kg) = 9.976e-001 - Total alkalinity (eq/kg) = 1.220e-009 - Total CO2 (mol/kg) = 9.488e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 142.14 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 - Total H = 1.107484e+002 - Total O = 5.726730e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.344e-004 6.144e-004 -3.198 -3.212 -0.014 0.00 - OH- 1.074e-009 1.039e-009 -8.969 -8.983 -0.015 -6.51 - H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.67 -C(-4) 9.902e-026 - CH4 9.902e-026 9.903e-026 -25.004 -25.004 0.000 32.22 -C(4) 9.488e-001 - CO2 9.482e-001 9.483e-001 -0.023 -0.023 0.000 22.94 - HCO3- 6.344e-004 6.139e-004 -3.198 -3.212 -0.014 24.99 - CO3-2 9.257e-011 8.114e-011 -10.034 -10.091 -0.057 -7.43 -H(0) 5.434e-014 - H2 2.717e-014 2.717e-014 -13.566 -13.566 0.000 28.50 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -46.029 -46.029 0.000 33.45 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 142 atm) - - CH4(g) -22.07 -25.00 -2.94 CH4 - CO2(g) 1.88 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688. - H2(g) -10.47 -13.57 -3.10 H2 - H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406. - O2(g) -42.84 -46.03 -3.19 O2 - - -Reaction step 10. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 156.52 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.23e-001 liters/mole - P * Vm / RT: 0.62666 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.19 1.536e+002 0.665 7.053e+000 8.005e+000 9.515e-001 -H2O(g) 0.46 2.913e+000 0.367 1.320e-001 1.518e-001 1.983e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.978e-001 9.951e-001 - -----------------------------Description of solution---------------------------- - - pH = 3.199 Charge balance - pe = 1.906 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 796 - Density (g/cm3) = 0.98607 - Volume (L) = 1.10522 - Activity of water = 0.983 - Ionic strength = 6.534e-004 - Mass of water (kg) = 9.973e-001 - Total alkalinity (eq/kg) = 1.221e-009 - Total CO2 (mol/kg) = 9.978e-001 - Temperature (deg C) = 100.00 - Pressure (atm) = 156.52 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.107088e+002 - Total O = 5.734457e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.534e-004 6.326e-004 -3.185 -3.199 -0.014 0.00 - OH- 1.056e-009 1.020e-009 -8.977 -8.991 -0.015 -6.57 - H2O 5.551e+001 9.830e-001 1.744 -0.007 0.000 18.66 -C(-4) 3.722e-026 - CH4 3.722e-026 3.722e-026 -25.429 -25.429 0.000 32.22 -C(4) 9.978e-001 - CO2 9.972e-001 9.973e-001 -0.001 -0.001 0.000 23.16 - HCO3- 6.534e-004 6.320e-004 -3.185 -3.199 -0.014 25.03 - CO3-2 9.409e-011 8.234e-011 -10.026 -10.084 -0.058 -7.28 -H(0) 4.165e-014 - H2 2.083e-014 2.083e-014 -13.681 -13.681 0.000 28.50 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.810 -45.810 0.000 33.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 157 atm) - - CH4(g) -22.50 -25.43 -2.92 CH4 - CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 153.6 atm, phi 0.665. - H2(g) -10.58 -13.68 -3.10 H2 - H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367. - O2(g) -42.61 -45.81 -3.20 O2 - - -Reaction step 11. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 171.35 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 1.09e-001 liters/mole - P * Vm / RT: 0.61268 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.23 1.681e+002 0.644 8.005e+000 8.960e+000 9.551e-001 -H2O(g) 0.51 3.250e+000 0.331 1.518e-001 1.732e-001 2.140e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.043e+000 1.040e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.187 Charge balance - pe = 1.818 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 817 - Density (g/cm3) = 0.98743 - Volume (L) = 1.10753 - Activity of water = 0.982 - Ionic strength = 6.712e-004 - Mass of water (kg) = 9.969e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.043e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 171.35 - Electrical balance (eq) = -1.218e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.106660e+002 - Total O = 5.741290e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.712e-004 6.495e-004 -3.173 -3.187 -0.014 0.00 - OH- 1.041e-009 1.005e-009 -8.983 -8.998 -0.015 -6.63 - H2O 5.551e+001 9.823e-001 1.744 -0.008 0.000 18.64 -C(-4) 2.372e-025 - CH4 2.372e-025 2.372e-025 -24.625 -24.625 0.000 32.22 -C(4) 1.043e+000 - CO2 1.043e+000 1.043e+000 0.018 0.018 0.000 23.39 - HCO3- 6.712e-004 6.489e-004 -3.173 -3.188 -0.015 25.07 - CO3-2 9.566e-011 8.358e-011 -10.019 -10.078 -0.059 -7.12 -H(0) 6.487e-014 - H2 3.243e-014 3.244e-014 -13.489 -13.489 0.000 28.49 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -46.206 -46.206 0.000 33.36 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 171 atm) - - CH4(g) -21.71 -24.62 -2.91 CH4 - CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644. - H2(g) -10.39 -13.49 -3.10 H2 - H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331. - O2(g) -43.00 -46.21 -3.20 O2 - - -Reaction step 12. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 187.08 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.89e-002 liters/mole - P * Vm / RT: 0.60411 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.26 1.835e+002 0.623 8.960e+000 9.917e+000 9.571e-001 -H2O(g) 0.56 3.628e+000 0.300 1.732e-001 1.961e-001 2.288e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.087e+000 1.083e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.177 Charge balance - pe = 2.005 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 838 - Density (g/cm3) = 0.98876 - Volume (L) = 1.10966 - Activity of water = 0.982 - Ionic strength = 6.884e-004 - Mass of water (kg) = 9.965e-001 - Total alkalinity (eq/kg) = 1.222e-009 - Total CO2 (mol/kg) = 1.087e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 187.08 - Electrical balance (eq) = -1.218e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.106202e+002 - Total O = 5.747576e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.884e-004 6.659e-004 -3.162 -3.177 -0.014 0.00 - OH- 1.028e-009 9.930e-010 -8.988 -9.003 -0.015 -6.69 - H2O 5.551e+001 9.815e-001 1.744 -0.008 0.000 18.63 -C(-4) 9.500e-027 - CH4 9.500e-027 9.501e-027 -26.022 -26.022 0.000 32.22 -C(4) 1.087e+000 - CO2 1.086e+000 1.086e+000 0.036 0.036 0.000 23.63 - HCO3- 6.884e-004 6.653e-004 -3.162 -3.177 -0.015 25.11 - CO3-2 9.733e-011 8.491e-011 -10.012 -10.071 -0.059 -6.95 -H(0) 2.845e-014 - H2 1.423e-014 1.423e-014 -13.847 -13.847 0.000 28.48 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.503 -45.503 0.000 33.31 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 187 atm) - - CH4(g) -23.12 -26.02 -2.90 CH4 - CO2(g) 1.93 0.04 -1.89 CO2 Pressure 183.5 atm, phi 0.623. - H2(g) -10.75 -13.85 -3.10 H2 - H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300. - O2(g) -42.29 -45.50 -3.21 O2 - - -Reaction step 13. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 204.19 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 9.01e-002 liters/mole - P * Vm / RT: 0.60102 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.30 2.001e+002 0.602 9.917e+000 1.087e+001 9.578e-001 -H2O(g) 0.61 4.055e+000 0.271 1.961e-001 2.203e-001 2.422e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.130e+000 1.125e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.166 Charge balance - pe = 1.964 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 859 - Density (g/cm3) = 0.99010 - Volume (L) = 1.11168 - Activity of water = 0.981 - Ionic strength = 7.056e-004 - Mass of water (kg) = 9.960e-001 - Total alkalinity (eq/kg) = 1.224e-009 - Total CO2 (mol/kg) = 1.130e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 204.19 - Electrical balance (eq) = -1.219e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.105718e+002 - Total O = 5.753594e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.056e-004 6.824e-004 -3.151 -3.166 -0.015 0.00 - OH- 1.018e-009 9.825e-010 -8.992 -9.008 -0.015 -6.76 - H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.61 -C(-4) 2.496e-026 - CH4 2.496e-026 2.497e-026 -25.603 -25.603 0.000 32.22 -C(4) 1.130e+000 - CO2 1.129e+000 1.129e+000 0.053 0.053 0.000 23.88 - HCO3- 7.056e-004 6.817e-004 -3.151 -3.166 -0.015 25.16 - CO3-2 9.914e-011 8.636e-011 -10.004 -10.064 -0.060 -6.77 -H(0) 3.551e-014 - H2 1.776e-014 1.776e-014 -13.751 -13.751 0.000 28.48 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.709 -45.709 0.000 33.26 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 204 atm) - - CH4(g) -22.72 -25.60 -2.88 CH4 - CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602. - H2(g) -10.65 -13.75 -3.10 H2 - H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271. - O2(g) -42.49 -45.71 -3.22 O2 - - -Reaction step 14. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 223.21 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 8.28e-002 liters/mole - P * Vm / RT: 0.60354 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.34 2.187e+002 0.582 1.087e+001 1.183e+001 9.574e-001 -H2O(g) 0.66 4.541e+000 0.244 2.203e-001 2.457e-001 2.540e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.173e+000 1.168e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.155 Charge balance - pe = 1.953 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 880 - Density (g/cm3) = 0.99148 - Volume (L) = 1.11367 - Activity of water = 0.980 - Ionic strength = 7.234e-004 - Mass of water (kg) = 9.956e-001 - Total alkalinity (eq/kg) = 1.231e-009 - Total CO2 (mol/kg) = 1.173e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 223.21 - Electrical balance (eq) = -1.225e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.105210e+002 - Total O = 5.759571e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.234e-004 6.994e-004 -3.141 -3.155 -0.015 0.00 - OH- 1.009e-009 9.735e-010 -8.996 -9.012 -0.015 -6.83 - H2O 5.551e+001 9.800e-001 1.744 -0.009 0.000 18.60 -C(-4) 3.727e-026 - CH4 3.727e-026 3.728e-026 -25.429 -25.429 0.000 32.22 -C(4) 1.173e+000 - CO2 1.172e+000 1.172e+000 0.069 0.069 0.000 24.16 - HCO3- 7.234e-004 6.986e-004 -3.141 -3.156 -0.015 25.21 - CO3-2 1.012e-010 8.800e-011 -9.995 -10.056 -0.061 -6.57 -H(0) 3.844e-014 - H2 1.922e-014 1.922e-014 -13.716 -13.716 0.000 28.47 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.793 -45.793 0.000 33.21 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 223 atm) - - CH4(g) -22.56 -25.43 -2.87 CH4 - CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582. - H2(g) -10.62 -13.72 -3.10 H2 - H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244. - O2(g) -42.56 -45.79 -3.23 O2 - - -Reaction step 15. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 244.71 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.66e-002 liters/mole - P * Vm / RT: 0.61189 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.38 2.396e+002 0.562 1.183e+001 1.279e+001 9.562e-001 -H2O(g) 0.71 5.098e+000 0.220 2.457e-001 2.721e-001 2.636e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.217e+000 1.211e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.144 Charge balance - pe = 1.922 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 903 - Density (g/cm3) = 0.99292 - Volume (L) = 1.11568 - Activity of water = 0.979 - Ionic strength = 7.423e-004 - Mass of water (kg) = 9.951e-001 - Total alkalinity (eq/kg) = 1.232e-009 - Total CO2 (mol/kg) = 1.217e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 244.71 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 - Total H = 1.104682e+002 - Total O = 5.765697e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.423e-004 7.174e-004 -3.129 -3.144 -0.015 0.00 - OH- 1.001e-009 9.659e-010 -8.999 -9.015 -0.016 -6.91 - H2O 5.551e+001 9.793e-001 1.744 -0.009 0.000 18.58 -C(-4) 8.224e-026 - CH4 8.224e-026 8.225e-026 -25.085 -25.085 0.000 32.22 -C(4) 1.217e+000 - CO2 1.217e+000 1.217e+000 0.085 0.085 0.000 24.47 - HCO3- 7.423e-004 7.166e-004 -3.129 -3.145 -0.015 25.26 - CO3-2 1.035e-010 8.986e-011 -9.985 -10.046 -0.061 -6.36 -H(0) 4.582e-014 - H2 2.291e-014 2.291e-014 -13.640 -13.640 0.000 28.46 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.962 -45.962 0.000 33.14 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 245 atm) - - CH4(g) -22.24 -25.08 -2.85 CH4 - CO2(g) 1.96 0.09 -1.87 CO2 Pressure 239.6 atm, phi 0.562. - H2(g) -10.54 -13.64 -3.10 H2 - H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220. - O2(g) -42.72 -45.96 -3.24 O2 - - -Reaction step 16. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 269.32 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 7.12e-002 liters/mole - P * Vm / RT: 0.62636 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.42 2.636e+002 0.543 1.279e+001 1.374e+001 9.543e-001 -H2O(g) 0.76 5.738e+000 0.198 2.721e-001 2.992e-001 2.708e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.264e+000 1.257e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.133 Charge balance - pe = 2.034 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 928 - Density (g/cm3) = 0.99446 - Volume (L) = 1.11774 - Activity of water = 0.978 - Ionic strength = 7.627e-004 - Mass of water (kg) = 9.946e-001 - Total alkalinity (eq/kg) = 1.233e-009 - Total CO2 (mol/kg) = 1.264e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 269.32 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 - Total H = 1.104141e+002 - Total O = 5.772131e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.627e-004 7.368e-004 -3.118 -3.133 -0.015 0.00 - OH- 9.952e-010 9.598e-010 -9.002 -9.018 -0.016 -7.00 - H2O 5.551e+001 9.785e-001 1.744 -0.009 0.000 18.56 -C(-4) 1.298e-026 - CH4 1.298e-026 1.298e-026 -25.887 -25.887 0.000 32.22 -C(4) 1.264e+000 - CO2 1.263e+000 1.263e+000 0.101 0.102 0.000 24.82 - HCO3- 7.627e-004 7.360e-004 -3.118 -3.133 -0.015 25.33 - CO3-2 1.061e-010 9.203e-011 -9.974 -10.036 -0.062 -6.11 -H(0) 2.818e-014 - H2 1.409e-014 1.409e-014 -13.851 -13.851 0.000 28.45 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.559 -45.559 0.000 33.07 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 269 atm) - - CH4(g) -23.06 -25.89 -2.83 CH4 - CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543. - H2(g) -10.75 -13.85 -3.10 H2 - H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198. - O2(g) -42.30 -45.56 -3.26 O2 - - -Reaction step 17. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 297.77 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.66e-002 liters/mole - P * Vm / RT: 0.64737 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.46 2.913e+002 0.524 1.374e+001 1.469e+001 9.519e-001 -H2O(g) 0.81 6.476e+000 0.179 2.992e-001 3.267e-001 2.751e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.313e+000 1.305e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.120 Charge balance - pe = 2.103 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 955 - Density (g/cm3) = 0.99611 - Volume (L) = 1.11989 - Activity of water = 0.978 - Ionic strength = 7.850e-004 - Mass of water (kg) = 9.941e-001 - Total alkalinity (eq/kg) = 1.234e-009 - Total CO2 (mol/kg) = 1.313e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 297.77 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 75 - Total H = 1.103591e+002 - Total O = 5.778999e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.850e-004 7.580e-004 -3.105 -3.120 -0.015 0.00 - OH- 9.909e-010 9.552e-010 -9.004 -9.020 -0.016 -7.10 - H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.54 -C(-4) 4.623e-027 - CH4 4.623e-027 4.624e-027 -26.335 -26.335 0.000 32.22 -C(4) 1.313e+000 - CO2 1.312e+000 1.312e+000 0.118 0.118 0.000 25.21 - HCO3- 7.850e-004 7.572e-004 -3.105 -3.121 -0.016 25.40 - CO3-2 1.092e-010 9.456e-011 -9.962 -10.024 -0.063 -5.83 -H(0) 2.119e-014 - H2 1.060e-014 1.060e-014 -13.975 -13.975 0.000 28.44 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -45.333 -45.333 0.000 33.00 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 298 atm) - - CH4(g) -23.53 -26.34 -2.81 CH4 - CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524. - H2(g) -10.87 -13.97 -3.10 H2 - H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179. - O2(g) -42.06 -45.33 -3.27 O2 - - -Reaction step 18. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 330.87 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 6.25e-002 liters/mole - P * Vm / RT: 0.67541 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.51 3.235e+002 0.507 1.469e+001 1.564e+001 9.492e-001 -H2O(g) 0.86 7.327e+000 0.161 3.267e-001 3.543e-001 2.760e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.365e+000 1.356e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.107 Charge balance - pe = 10.664 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 984 - Density (g/cm3) = 0.99788 - Volume (L) = 1.12213 - Activity of water = 0.977 - Ionic strength = 8.098e-004 - Mass of water (kg) = 9.936e-001 - Total alkalinity (eq/kg) = 1.235e-009 - Total CO2 (mol/kg) = 1.365e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 330.87 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 - Total H = 1.103039e+002 - Total O = 5.786398e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.098e-004 7.816e-004 -3.092 -3.107 -0.015 0.00 - OH- 9.885e-010 9.524e-010 -9.005 -9.021 -0.016 -7.22 - H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.51 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.720 -94.720 0.000 32.22 -C(4) 1.365e+000 - CO2 1.364e+000 1.364e+000 0.135 0.135 0.000 25.66 - HCO3- 8.098e-004 7.807e-004 -3.092 -3.108 -0.016 25.48 - CO3-2 1.129e-010 9.755e-011 -9.947 -10.011 -0.063 -5.51 -H(0) 1.647e-031 - H2 8.236e-032 8.237e-032 -31.084 -31.084 0.000 28.43 -O(0) 1.451e-011 - O2 7.256e-012 7.257e-012 -11.139 -11.139 0.000 32.91 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 331 atm) - - CH4(g) -91.94 -94.72 -2.78 CH4 - CO2(g) 1.98 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507. - H2(g) -27.98 -31.08 -3.10 H2 - H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161. - O2(g) -7.85 -11.14 -3.29 O2 - - -Reaction step 19. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 369.58 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.89e-002 liters/mole - P * Vm / RT: 0.71115 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.56 3.613e+002 0.490 1.564e+001 1.659e+001 9.464e-001 -H2O(g) 0.92 8.310e+000 0.145 3.543e-001 3.816e-001 2.732e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.419e+000 1.410e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.093 Charge balance - pe = 10.678 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1018 - Density (g/cm3) = 0.99979 - Volume (L) = 1.12448 - Activity of water = 0.976 - Ionic strength = 8.376e-004 - Mass of water (kg) = 9.931e-001 - Total alkalinity (eq/kg) = 1.235e-009 - Total CO2 (mol/kg) = 1.419e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 369.58 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 87 - Total H = 1.102492e+002 - Total O = 5.794382e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.376e-004 8.081e-004 -3.077 -3.093 -0.016 0.00 - OH- 9.885e-010 9.519e-010 -9.005 -9.021 -0.016 -7.35 - H2O 5.551e+001 9.759e-001 1.744 -0.011 0.000 18.48 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.720 -94.720 0.000 32.22 -C(4) 1.419e+000 - CO2 1.419e+000 1.419e+000 0.152 0.152 0.000 26.18 - HCO3- 8.376e-004 8.071e-004 -3.077 -3.093 -0.016 25.58 - CO3-2 1.173e-010 1.011e-010 -9.931 -9.995 -0.064 -5.14 -H(0) 1.592e-031 - H2 7.962e-032 7.964e-032 -31.099 -31.099 0.000 28.41 -O(0) 1.451e-011 - O2 7.254e-012 7.255e-012 -11.139 -11.139 0.000 32.80 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 370 atm) - - CH4(g) -91.97 -94.72 -2.75 CH4 - CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490. - H2(g) -28.00 -31.10 -3.10 H2 - H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145. - O2(g) -7.83 -11.14 -3.31 O2 - - -Reaction step 20. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 415.02 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.57e-002 liters/mole - P * Vm / RT: 0.75540 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.61 4.056e+002 0.476 1.659e+001 1.753e+001 9.439e-001 -H2O(g) 0.98 9.442e+000 0.131 3.816e-001 4.082e-001 2.662e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.477e+000 1.466e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.077 Charge balance - pe = 10.693 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1056 - Density (g/cm3) = 1.00185 - Volume (L) = 1.12690 - Activity of water = 0.975 - Ionic strength = 8.691e-004 - Mass of water (kg) = 9.926e-001 - Total alkalinity (eq/kg) = 1.236e-009 - Total CO2 (mol/kg) = 1.477e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 415.02 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 - Total H = 1.101960e+002 - Total O = 5.802948e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.691e-004 8.381e-004 -3.061 -3.077 -0.016 0.00 - OH- 9.914e-010 9.542e-010 -9.004 -9.020 -0.017 -7.50 - H2O 5.551e+001 9.749e-001 1.744 -0.011 0.000 18.44 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.722 -94.722 0.000 32.22 -C(4) 1.477e+000 - CO2 1.476e+000 1.476e+000 0.169 0.169 0.000 26.77 - HCO3- 8.691e-004 8.371e-004 -3.061 -3.077 -0.016 25.68 - CO3-2 1.225e-010 1.054e-010 -9.912 -9.977 -0.065 -4.72 -H(0) 1.530e-031 - H2 7.652e-032 7.654e-032 -31.116 -31.116 0.000 28.39 -O(0) 1.451e-011 - O2 7.255e-012 7.257e-012 -11.139 -11.139 0.000 32.69 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 415 atm) - - CH4(g) -92.01 -94.72 -2.71 CH4 - CO2(g) 1.99 0.17 -1.82 CO2 Pressure 405.6 atm, phi 0.476. - H2(g) -28.02 -31.12 -3.10 H2 - H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131. - O2(g) -7.81 -11.14 -3.33 O2 - - -Reaction step 21. - -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 468.56 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.29e-002 liters/mole - P * Vm / RT: 0.80922 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.66 4.578e+002 0.465 1.753e+001 1.848e+001 9.419e-001 -H2O(g) 1.03 1.075e+001 0.119 4.082e-001 4.337e-001 2.547e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.536e+000 1.524e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.059 Charge balance - pe = 10.710 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1099 - Density (g/cm3) = 1.00407 - Volume (L) = 1.12934 - Activity of water = 0.974 - Ionic strength = 9.052e-004 - Mass of water (kg) = 9.922e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.536e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 468.56 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.101451e+002 - Total O = 5.812017e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.052e-004 8.724e-004 -3.043 -3.059 -0.016 0.00 - OH- 9.982e-010 9.601e-010 -9.001 -9.018 -0.017 -7.67 - H2O 5.551e+001 9.739e-001 1.744 -0.011 0.000 18.40 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.726 -94.726 0.000 32.22 -C(4) 1.536e+000 - CO2 1.535e+000 1.535e+000 0.186 0.186 0.000 27.44 - HCO3- 9.052e-004 8.713e-004 -3.043 -3.060 -0.017 25.81 - CO3-2 1.288e-010 1.105e-010 -9.890 -9.957 -0.066 -4.24 -H(0) 1.461e-031 - H2 7.305e-032 7.306e-032 -31.136 -31.136 0.000 28.38 -O(0) 1.451e-011 - O2 7.257e-012 7.259e-012 -11.139 -11.139 0.000 32.55 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 469 atm) - - CH4(g) -92.06 -94.73 -2.67 CH4 - CO2(g) 2.00 0.19 -1.81 CO2 Pressure 457.8 atm, phi 0.465. - H2(g) -28.04 -31.14 -3.10 H2 - H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119. - O2(g) -7.78 -11.14 -3.36 O2 - - -Reaction step 22. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 531.88 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 5.03e-002 liters/mole - P * Vm / RT: 0.87397 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.72 5.196e+002 0.456 1.848e+001 1.942e+001 9.412e-001 -H2O(g) 1.09 1.224e+001 0.108 4.337e-001 4.575e-001 2.382e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.596e+000 1.583e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.040 Charge balance - pe = 10.729 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1150 - Density (g/cm3) = 1.00643 - Volume (L) = 1.13169 - Activity of water = 0.973 - Ionic strength = 9.468e-004 - Mass of water (kg) = 9.917e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.596e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 531.88 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.100974e+002 - Total O = 5.821394e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.468e-004 9.119e-004 -3.024 -3.040 -0.016 0.00 - OH- 1.010e-009 9.708e-010 -8.996 -9.013 -0.017 -7.86 - H2O 5.551e+001 9.729e-001 1.744 -0.012 0.000 18.35 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.733 -94.733 0.000 32.22 -C(4) 1.596e+000 - CO2 1.595e+000 1.595e+000 0.203 0.203 0.000 28.20 - HCO3- 9.468e-004 9.107e-004 -3.024 -3.041 -0.017 25.95 - CO3-2 1.364e-010 1.168e-010 -9.865 -9.933 -0.067 -3.69 -H(0) 1.383e-031 - H2 6.917e-032 6.919e-032 -31.160 -31.160 0.000 28.35 -O(0) 1.451e-011 - O2 7.257e-012 7.259e-012 -11.139 -11.139 0.000 32.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 532 atm) - - CH4(g) -92.11 -94.73 -2.62 CH4 - CO2(g) 2.00 0.20 -1.79 CO2 Pressure 519.6 atm, phi 0.456. - H2(g) -28.06 -31.16 -3.10 H2 - H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108. - O2(g) -7.75 -11.14 -3.39 O2 - - -Reaction step 23. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 607.13 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.80e-002 liters/mole - P * Vm / RT: 0.95145 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.77 5.932e+002 0.452 1.942e+001 2.036e+001 9.425e-001 -H2O(g) 1.14 1.396e+001 0.099 4.575e-001 4.791e-001 2.163e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.654e+000 1.640e+000 - -----------------------------Description of solution---------------------------- - - pH = 3.019 Charge balance - pe = 10.749 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1208 - Density (g/cm3) = 1.00895 - Volume (L) = 1.13378 - Activity of water = 0.972 - Ionic strength = 9.952e-004 - Mass of water (kg) = 9.914e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.654e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 607.13 - Electrical balance (eq) = -1.227e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.100542e+002 - Total O = 5.830723e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.952e-004 9.579e-004 -3.002 -3.019 -0.017 0.00 - OH- 1.028e-009 9.878e-010 -8.988 -9.005 -0.018 -8.08 - H2O 5.551e+001 9.719e-001 1.744 -0.012 0.000 18.29 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.743 -94.743 0.000 32.22 -C(4) 1.654e+000 - CO2 1.653e+000 1.654e+000 0.218 0.218 0.000 29.06 - HCO3- 9.952e-004 9.566e-004 -3.002 -3.019 -0.017 26.11 - CO3-2 1.458e-010 1.245e-010 -9.836 -9.905 -0.069 -3.07 -H(0) 1.297e-031 - H2 6.485e-032 6.486e-032 -31.188 -31.188 0.000 28.33 -O(0) 1.452e-011 - O2 7.259e-012 7.261e-012 -11.139 -11.139 0.000 32.23 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 607 atm) - - CH4(g) -92.18 -94.74 -2.57 CH4 - CO2(g) 1.99 0.22 -1.78 CO2 Pressure 593.2 atm, phi 0.452. - H2(g) -28.09 -31.19 -3.10 H2 - H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099. - O2(g) -7.71 -11.14 -3.43 O2 - - -Reaction step 24. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 697.15 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.59e-002 liters/mole - P * Vm / RT: 1.04413 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.83 6.812e+002 0.452 2.036e+001 2.131e+001 9.472e-001 -H2O(g) 1.20 1.592e+001 0.091 4.791e-001 4.980e-001 1.886e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.708e+000 1.693e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.995 Charge balance - pe = 10.772 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1277 - Density (g/cm3) = 1.01163 - Volume (L) = 1.13530 - Activity of water = 0.971 - Ionic strength = 1.052e-003 - Mass of water (kg) = 9.910e-001 - Total alkalinity (eq/kg) = 1.238e-009 - Total CO2 (mol/kg) = 1.708e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 697.15 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.100164e+002 - Total O = 5.839405e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.052e-003 1.012e-003 -2.978 -2.995 -0.017 0.00 - OH- 1.056e-009 1.013e-009 -8.976 -8.994 -0.018 -8.33 - H2O 5.551e+001 9.709e-001 1.744 -0.013 0.000 18.22 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.758 -94.758 0.000 32.22 -C(4) 1.708e+000 - CO2 1.707e+000 1.708e+000 0.232 0.232 0.000 30.05 - HCO3- 1.052e-003 1.011e-003 -2.978 -2.995 -0.018 26.30 - CO3-2 1.575e-010 1.340e-010 -9.803 -9.873 -0.070 -2.36 -H(0) 1.201e-031 - H2 6.006e-032 6.007e-032 -31.221 -31.221 0.000 28.30 -O(0) 1.453e-011 - O2 7.263e-012 7.265e-012 -11.139 -11.139 0.000 32.03 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 697 atm) - - CH4(g) -92.26 -94.76 -2.50 CH4 - CO2(g) 1.99 0.23 -1.76 CO2 Pressure 681.2 atm, phi 0.452. - H2(g) -28.12 -31.22 -3.10 H2 - H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091. - O2(g) -7.66 -11.14 -3.47 O2 - - -Reaction step 25. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 805.91 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.39e-002 liters/mole - P * Vm / RT: 1.15550 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.90 7.877e+002 0.460 2.131e+001 2.226e+001 9.569e-001 -H2O(g) 1.26 1.817e+001 0.085 4.980e-001 5.134e-001 1.541e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.752e+000 1.736e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.968 Charge balance - pe = 10.797 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1359 - Density (g/cm3) = 1.01447 - Volume (L) = 1.13580 - Activity of water = 0.970 - Ionic strength = 1.121e-003 - Mass of water (kg) = 9.907e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.752e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 805.91 - Electrical balance (eq) = -1.226e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.099856e+002 - Total O = 5.846487e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.121e-003 1.077e-003 -2.950 -2.968 -0.017 0.00 - OH- 1.096e-009 1.051e-009 -8.960 -8.978 -0.018 -8.61 - H2O 5.551e+001 9.702e-001 1.744 -0.013 0.000 18.15 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.778 -94.778 0.000 32.22 -C(4) 1.752e+000 - CO2 1.751e+000 1.752e+000 0.243 0.243 0.000 31.16 - HCO3- 1.121e-003 1.076e-003 -2.950 -2.968 -0.018 26.51 - CO3-2 1.723e-010 1.460e-010 -9.764 -9.836 -0.072 -1.55 -H(0) 1.095e-031 - H2 5.477e-032 5.478e-032 -31.261 -31.261 0.000 28.27 -O(0) 1.454e-011 - O2 7.269e-012 7.271e-012 -11.139 -11.138 0.000 31.81 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 806 atm) - - CH4(g) -92.35 -94.78 -2.43 CH4 - CO2(g) 1.98 0.24 -1.73 CO2 Pressure 787.7 atm, phi 0.460. - H2(g) -28.16 -31.26 -3.10 H2 - H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085. - O2(g) -7.61 -11.14 -3.53 O2 - - -Reaction step 26. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 939.21 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.21e-002 liters/mole - P * Vm / RT: 1.29076 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 2.96 9.185e+002 0.476 2.226e+001 2.324e+001 9.745e-001 -H2O(g) 1.32 2.073e+001 0.080 5.134e-001 5.245e-001 1.114e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.778e+000 1.762e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.937 Charge balance - pe = 10.826 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1460 - Density (g/cm3) = 1.01752 - Volume (L) = 1.13453 - Activity of water = 0.970 - Ionic strength = 1.205e-003 - Mass of water (kg) = 9.905e-001 - Total alkalinity (eq/kg) = 1.237e-009 - Total CO2 (mol/kg) = 1.778e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 939.21 - Electrical balance (eq) = -1.225e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 - Total H = 1.099633e+002 - Total O = 5.850478e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.205e-003 1.157e-003 -2.919 -2.937 -0.018 0.00 - OH- 1.156e-009 1.107e-009 -8.937 -8.956 -0.019 -8.93 - H2O 5.551e+001 9.697e-001 1.744 -0.013 0.000 18.05 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.806 -94.806 0.000 32.22 -C(4) 1.778e+000 - CO2 1.777e+000 1.778e+000 0.250 0.250 0.000 32.44 - HCO3- 1.205e-003 1.155e-003 -2.919 -2.937 -0.018 26.75 - CO3-2 1.914e-010 1.615e-010 -9.718 -9.792 -0.074 -0.61 -H(0) 9.790e-032 - H2 4.895e-032 4.896e-032 -31.310 -31.310 0.000 28.23 -O(0) 1.456e-011 - O2 7.280e-012 7.282e-012 -11.138 -11.138 0.000 31.55 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 939 atm) - - CH4(g) -92.47 -94.81 -2.34 CH4 - CO2(g) 1.96 0.25 -1.71 CO2 Pressure 918.5 atm, phi 0.476. - H2(g) -28.21 -31.31 -3.10 H2 - H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080. - O2(g) -7.54 -11.14 -3.60 O2 - - -Reaction step 27. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1106.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 4.04e-002 liters/mole - P * Vm / RT: 1.45815 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 3.03 1.082e+003 0.507 2.324e+001 2.424e+001 1.004e+000 -H2O(g) 1.37 2.368e+001 0.077 5.245e-001 5.303e-001 5.798e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.774e+000 1.757e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.901 Charge balance - pe = 10.859 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1588 - Density (g/cm3) = 1.02085 - Volume (L) = 1.13033 - Activity of water = 0.970 - Ionic strength = 1.311e-003 - Mass of water (kg) = 9.904e-001 - Total alkalinity (eq/kg) = 1.236e-009 - Total CO2 (mol/kg) = 1.774e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 1106.10 - Electrical balance (eq) = -1.225e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 - Total H = 1.099517e+002 - Total O = 5.849044e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.311e-003 1.257e-003 -2.882 -2.901 -0.018 0.00 - OH- 1.245e-009 1.191e-009 -8.905 -8.924 -0.019 -9.29 - H2O 5.551e+001 9.698e-001 1.744 -0.013 0.000 17.94 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.841 -94.841 0.000 32.22 -C(4) 1.774e+000 - CO2 1.773e+000 1.774e+000 0.249 0.249 0.000 33.90 - HCO3- 1.311e-003 1.255e-003 -2.882 -2.901 -0.019 27.03 - CO3-2 2.170e-010 1.821e-010 -9.664 -9.740 -0.076 0.46 -H(0) 8.523e-032 - H2 4.261e-032 4.263e-032 -31.370 -31.370 0.000 28.19 -O(0) 1.456e-011 - O2 7.280e-012 7.283e-012 -11.138 -11.138 0.000 31.26 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 1106 atm) - - CH4(g) -92.61 -94.84 -2.23 CH4 - CO2(g) 1.93 0.25 -1.69 CO2 Pressure 1082.4 atm, phi 0.507. - H2(g) -28.27 -31.37 -3.10 H2 - H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077. - O2(g) -7.46 -11.14 -3.68 O2 - - -Reaction step 28. - -Using solution 1. -Using gas phase 1. -Using temperature 4. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CO2 1.00000 - - Relative - Element moles - C 1.00000 - O 2.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1321.82 atmospheres (Peng-Robinson calculation) - Gas volume: 1.00e+000 liters - Molar volume: 3.87e-002 liters/mole - P * Vm / RT: 1.67152 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CO2(g) 3.11 1.295e+003 0.562 2.424e+001 2.530e+001 1.053e+000 -H2O(g) 1.43 2.709e+001 0.076 5.303e-001 5.292e-001 -1.129e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.720e+000 1.704e+000 - -----------------------------Description of solution---------------------------- - - pH = 2.858 Charge balance - pe = 10.898 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 100 oC) = 1755 - Density (g/cm3) = 1.02462 - Volume (L) = 1.12136 - Activity of water = 0.971 - Ionic strength = 1.450e-003 - Mass of water (kg) = 9.904e-001 - Total alkalinity (eq/kg) = 1.236e-009 - Total CO2 (mol/kg) = 1.720e+000 - Temperature (deg C) = 100.00 - Pressure (atm) = 1321.82 - Electrical balance (eq) = -1.224e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 - Total H = 1.099540e+002 - Total O = 5.838492e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.450e-003 1.388e-003 -2.839 -2.858 -0.019 0.00 - OH- 1.387e-009 1.324e-009 -8.858 -8.878 -0.020 -9.71 - H2O 5.551e+001 9.707e-001 1.744 -0.013 0.000 17.81 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -94.891 -94.891 0.000 32.22 -C(4) 1.720e+000 - CO2 1.719e+000 1.720e+000 0.235 0.235 0.000 35.61 - HCO3- 1.450e-003 1.386e-003 -2.839 -2.858 -0.020 27.36 - CO3-2 2.529e-010 2.109e-010 -9.597 -9.676 -0.079 1.73 -H(0) 7.133e-032 - H2 3.567e-032 3.568e-032 -31.448 -31.448 0.000 28.14 -O(0) 1.457e-011 - O2 7.286e-012 7.288e-012 -11.138 -11.137 0.000 30.92 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(373 K, 1322 atm) - - CH4(g) -92.80 -94.89 -2.10 CH4 - CO2(g) 1.89 0.24 -1.66 CO2 Pressure 1294.7 atm, phi 0.562. - H2(g) -28.35 -31.45 -3.10 H2 - H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076. - O2(g) -7.36 -11.14 -3.78 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - -------------------------------- -End of Run after 0.842 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex2b.out b/phreeqc3-examples/examples_pc/ex2b.out deleted file mode 100644 index efa25ece..00000000 --- a/phreeqc3-examples/examples_pc/ex2b.out +++ /dev/null @@ -1,29 +0,0 @@ - Input file: ..\examples\ex2b - Output file: ex2b.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm - Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2. - PRINT - reset false -------------------------------- -End of Run after 0.673 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex3.out b/phreeqc3-examples/examples_pc/ex3.out deleted file mode 100644 index 2e70c4d5..00000000 --- a/phreeqc3-examples/examples_pc/ex3.out +++ /dev/null @@ -1,812 +0,0 @@ - Input file: ..\examples\ex3 - Output file: ex3.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. - SOLUTION 1 Pure water - pH 7.0 - temp 25.0 - EQUILIBRIUM_PHASES - CO2(g) -2.0 - Calcite 0.0 - SAVE solution 1 - END ------ -TITLE ------ - - Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Pure water - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Pure water -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -2.00 -3.46 -1.46 1.000e+001 9.998e+000 -1.993e-003 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.998e+000 -1.657e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.650e-003 3.650e-003 - Ca 1.657e-003 1.657e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.292 Charge balance - pe = -1.570 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 308 - Density (g/cm3) = 0.99726 - Volume (L) = 1.00318 - Activity of water = 1.000 - Ionic strength = 4.858e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.313e-003 - Total CO2 (mol/kg) = 3.650e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.551517e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.137e-007 1.981e-007 -6.670 -6.703 -0.033 -4.07 - H+ 5.467e-008 5.109e-008 -7.262 -7.292 -0.029 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.422e-025 - CH4 1.422e-025 1.423e-025 -24.847 -24.847 0.000 32.22 -C(4) 3.650e-003 - HCO3- 3.245e-003 3.017e-003 -2.489 -2.520 -0.032 24.64 - CO2 3.462e-004 3.466e-004 -3.461 -3.460 0.000 30.26 - CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70 - CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CO3-2 3.707e-006 2.770e-006 -5.431 -5.558 -0.127 -4.22 -Ca 1.657e-003 - Ca+2 1.602e-003 1.196e-003 -2.795 -2.922 -0.127 -18.02 - CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70 - CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CaOH+ 4.187e-009 3.885e-009 -8.378 -8.411 -0.032 (0) -H(0) 5.085e-015 - H2 2.543e-015 2.546e-015 -14.595 -14.594 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.192 -63.192 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -22.00 -24.85 -2.84 CH4 - CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -11.49 -14.59 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -60.30 -63.19 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - TITLE Example 3, part B.--Definition of seawater. - SOLUTION 2 Seawater - units ppm - pH 8.22 - pe 8.451 - density 1.023 - temp 25.0 - Ca 412.3 - Mg 1291.8 - Na 10768.0 - K 399.1 - Si 4.28 - Cl 19353.0 - Alkalinity 141.682 as HCO3 - S(6) 2712.0 - END ------ -TITLE ------ - - Example 3, part B.--Definition of seawater. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 2. Seawater - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Alkalinity 2.406e-003 2.406e-003 - Ca 1.066e-002 1.066e-002 - Cl 5.657e-001 5.657e-001 - K 1.058e-002 1.058e-002 - Mg 5.507e-002 5.507e-002 - Na 4.854e-001 4.854e-001 - S(6) 2.926e-002 2.926e-002 - Si 7.382e-005 7.382e-005 - -----------------------------Description of solution---------------------------- - - pH = 8.220 - pe = 8.451 - Specific Conductance (uS/cm, 25 oC) = 53257 - Density (g/cm3) = 1.02327 - Volume (L) = 1.01472 - Activity of water = 0.981 - Ionic strength = 6.745e-001 - Mass of water (kg) = 1.000e+000 - Total carbon (mol/kg) = 2.257e-003 - Total CO2 (mol/kg) = 2.257e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.967e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 - Iterations = 7 - Total H = 1.110148e+002 - Total O = 5.563032e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63 - H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07 -C(4) 2.257e-003 - HCO3- 1.238e-003 8.360e-004 -2.907 -3.078 -0.170 27.87 - NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41 - MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09 - CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 - CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.33 - CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 - NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78 - CO2 9.888e-006 1.155e-005 -5.005 -4.937 0.067 30.26 -Ca 1.066e-002 - Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.69 - CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 - CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 - CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 - CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0) - CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) -Cl 5.657e-001 - Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79 -H(0) 5.515e-037 - H2 2.758e-037 3.221e-037 -36.559 -36.492 0.067 28.61 -K 1.058e-002 - K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66 - KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) -Mg 5.507e-002 - Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41 - MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 - MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82 - MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09 - MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0) -Na 4.854e-001 - Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58 - NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 - NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41 - NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78 - NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0) -O(0) 6.615e-020 - O2 3.308e-020 3.863e-020 -19.480 -19.413 0.067 30.40 -S(6) 2.926e-002 - SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99 - MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 - NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 - CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 - KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) - HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96 - CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) -Si 7.382e-005 - H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.92 -5.20 -4.28 CaSO4 - Aragonite 0.53 -7.80 -8.34 CaCO3 - Calcite 0.68 -7.80 -8.48 CaCO3 - Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 - CO2(g) -3.48 -4.94 -1.46 CO2 - Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O - H2(g) -33.39 -36.49 -3.10 H2 - H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.48 -0.91 1.57 NaCl - O2(g) -16.52 -19.41 -2.89 O2 - Quartz -0.09 -4.07 -3.98 SiO2 - Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.35 -4.07 -2.71 SiO2 - Sylvite -3.54 -2.64 0.90 KCl - Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater. - MIX 1 - 1 0.7 - 2 0.3 - SAVE solution 3 - END ------ -TITLE ------ - - Example 3, part C.--Mix 70% groundwater, 30% seawater. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using mix 1. - -Mixture 1. - - 7.000e-001 Solution 1 Solution after simulation 1. - 3.000e-001 Solution 2 Seawater - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.232e-003 3.232e-003 - Ca 4.358e-003 4.358e-003 - Cl 1.697e-001 1.697e-001 - K 3.173e-003 3.173e-003 - Mg 1.652e-002 1.652e-002 - Na 1.456e-001 1.456e-001 - S 8.777e-003 8.777e-003 - Si 2.215e-005 2.215e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.263 Charge balance - pe = 10.530 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18711 - Density (g/cm3) = 1.00526 - Volume (L) = 1.00651 - Activity of water = 0.994 - Ionic strength = 2.085e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.041e-003 - Total CO2 (mol/kg) = 3.232e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 15 - Total H = 1.110132e+002 - Total O = 5.554972e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.622e-007 1.845e-007 -6.581 -6.734 -0.153 -3.48 - H+ 6.852e-008 5.454e-008 -7.164 -7.263 -0.099 0.00 - H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -121.637 -121.616 0.021 32.22 -C(4) 3.232e-003 - HCO3- 2.374e-003 1.765e-003 -2.625 -2.753 -0.129 25.77 - NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41 - CO2 2.075e-004 2.177e-004 -3.683 -3.662 0.021 30.26 - MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72 - CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88 - MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09 - CO3-2 4.964e-006 1.518e-006 -5.304 -5.819 -0.515 -2.44 - CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60 - NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26 -Ca 4.358e-003 - Ca+2 3.978e-003 1.264e-003 -2.400 -2.898 -0.498 -17.20 - CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50 - CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88 - CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60 - CaOH+ 5.133e-009 3.823e-009 -8.290 -8.418 -0.128 (0) - CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0) -Cl 1.697e-001 - Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 -H(0) 3.491e-039 - H2 1.745e-039 1.831e-039 -38.758 -38.737 0.021 28.61 -K 3.173e-003 - K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35 - KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0) -Mg 1.652e-002 - Mg+2 1.461e-002 4.966e-003 -1.835 -2.304 -0.469 -20.91 - MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84 - MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72 - MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09 - MgOH+ 4.311e-007 3.286e-007 -6.365 -6.483 -0.118 (0) -Na 1.456e-001 - Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22 - NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41 - NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26 - NaOH 1.889e-018 1.982e-018 -17.724 -17.703 0.021 (0) -O(0) 2.342e-015 - O2 1.171e-015 1.229e-015 -14.931 -14.911 0.021 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -118.600 -118.752 -0.153 21.00 - H2S 0.000e+000 0.000e+000 -119.095 -119.074 0.021 37.16 - S-2 0.000e+000 0.000e+000 -123.875 -124.407 -0.532 (0) -S(6) 8.777e-003 - SO4-2 5.501e-003 1.584e-003 -2.260 -2.800 -0.541 15.62 - MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84 - NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22 - CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50 - KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0) - HSO4- 1.128e-008 8.399e-009 -7.948 -8.076 -0.128 40.66 - CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0) -Si 2.215e-005 - H4SiO4 2.206e-005 2.314e-005 -4.656 -4.636 0.021 52.08 - H3SiO4- 8.749e-008 6.257e-008 -7.058 -7.204 -0.146 28.37 - H2SiO4-2 2.553e-013 7.804e-014 -12.593 -13.108 -0.515 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.42 -5.70 -4.28 CaSO4 - Aragonite -0.38 -8.72 -8.34 CaCO3 - Calcite -0.24 -8.72 -8.48 CaCO3 - CH4(g) -118.77 -121.62 -2.84 CH4 - Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.20 -3.66 -1.46 CO2 - Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2 - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O - H2(g) -35.64 -38.74 -3.10 H2 - H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -118.02 -126.02 -7.99 H2S - Halite -3.46 -1.89 1.57 NaCl - O2(g) -12.02 -14.91 -2.89 O2 - Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.37 -83.49 4.88 S - Sylvite -4.47 -3.57 0.90 KCl - Talc -3.26 18.14 21.40 Mg3Si4O10(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite. - EQUILIBRIUM_PHASES 1 - Calcite 0.0 - Dolomite 0.0 - USE solution 3 - END ------ -TITLE ------ - - Example 3, part D.--Equilibrate mixture with calcite and dolomite. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 3. Solution after simulation 3. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.561e-002 -Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.853e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.139e-003 3.139e-003 - Ca 1.212e-002 1.212e-002 - Cl 1.697e-001 1.697e-001 - K 3.173e-003 3.173e-003 - Mg 8.667e-003 8.667e-003 - Na 1.456e-001 1.456e-001 - S 8.777e-003 8.777e-003 - Si 2.215e-005 2.215e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.083 Charge balance - pe = 10.793 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18770 - Density (g/cm3) = 1.00534 - Volume (L) = 1.00654 - Activity of water = 0.994 - Ionic strength = 2.090e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.855e-003 - Total CO2 (mol/kg) = 3.139e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 5 - Total H = 1.110132e+002 - Total O = 5.554944e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.733e-007 1.219e-007 -6.761 -6.914 -0.153 -3.48 - H+ 1.037e-007 8.253e-008 -6.984 -7.083 -0.099 0.00 - H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.148 -122.127 0.021 32.22 -C(4) 3.139e-003 - HCO3- 2.235e-003 1.662e-003 -2.651 -2.779 -0.129 25.77 - NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41 - CO2 2.956e-004 3.102e-004 -3.529 -3.508 0.021 30.26 - CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88 - MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72 - CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 - CO3-2 3.091e-006 9.443e-007 -5.510 -6.025 -0.515 -2.44 - MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09 - NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26 -Ca 1.212e-002 - Ca+2 1.105e-002 3.508e-003 -1.957 -2.455 -0.498 -17.20 - CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50 - CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88 - CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 - CaOH+ 9.416e-009 7.012e-009 -8.026 -8.154 -0.128 (0) - CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0) -Cl 1.697e-001 - Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 -H(0) 2.380e-039 - H2 1.190e-039 1.248e-039 -38.925 -38.904 0.021 28.61 -K 3.173e-003 - K+ 3.139e-003 2.224e-003 -2.503 -2.653 -0.150 9.35 - KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0) -Mg 8.667e-003 - Mg+2 7.650e-003 2.598e-003 -2.116 -2.585 -0.469 -20.91 - MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84 - MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72 - MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09 - MgOH+ 1.491e-007 1.136e-007 -6.827 -6.944 -0.118 (0) -Na 1.456e-001 - Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22 - NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41 - NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26 - NaOH 1.248e-018 1.309e-018 -17.904 -17.883 0.021 (0) -O(0) 5.038e-015 - O2 2.519e-015 2.643e-015 -14.599 -14.578 0.021 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -119.073 -119.226 -0.153 21.00 - H2S 0.000e+000 0.000e+000 -119.389 -119.368 0.021 37.16 - S-2 0.000e+000 0.000e+000 -124.528 -125.061 -0.533 (0) -S(6) 8.777e-003 - SO4-2 5.654e-003 1.627e-003 -2.248 -2.789 -0.541 15.62 - NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22 - CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50 - MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84 - KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0) - HSO4- 1.753e-008 1.305e-008 -7.756 -7.884 -0.128 40.66 - CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0) -Si 2.215e-005 - H4SiO4 2.209e-005 2.318e-005 -4.656 -4.635 0.021 52.08 - H3SiO4- 5.791e-008 4.141e-008 -7.237 -7.383 -0.146 28.38 - H2SiO4-2 1.117e-013 3.413e-014 -12.952 -13.467 -0.515 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.97 -5.24 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -119.28 -122.13 -2.84 CH4 - Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.05 -3.51 -1.46 CO2 - Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 - Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O - H2(g) -35.80 -38.90 -3.10 H2 - H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -118.32 -126.31 -7.99 H2S - Halite -3.46 -1.89 1.57 NaCl - O2(g) -11.69 -14.58 -2.89 O2 - Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -88.50 -83.61 4.88 S - Sylvite -4.47 -3.57 0.90 KCl - Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - TITLE Example 3, part E.--Equilibrate mixture with calcite only. - EQUILIBRIUM_PHASES 2 - Calcite 0.0 - USE solution 3 - END ------ -TITLE ------ - - Example 3, part E.--Equilibrate mixture with calcite only. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 3. Solution after simulation 3. -Using pure phase assemblage 2. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -8.465e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.317e-003 3.317e-003 - Ca 4.443e-003 4.442e-003 - Cl 1.697e-001 1.697e-001 - K 3.173e-003 3.173e-003 - Mg 1.652e-002 1.652e-002 - Na 1.456e-001 1.456e-001 - S 8.777e-003 8.777e-003 - Si 2.215e-005 2.215e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.472 Charge balance - pe = 10.405 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 18719 - Density (g/cm3) = 1.00526 - Volume (L) = 1.00652 - Activity of water = 0.994 - Ionic strength = 2.087e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.210e-003 - Total CO2 (mol/kg) = 3.317e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.390e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 - Iterations = 5 - Total H = 1.110132e+002 - Total O = 5.554997e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.242e-007 2.984e-007 -6.372 -6.525 -0.153 -3.48 - H+ 4.237e-008 3.372e-008 -7.373 -7.472 -0.099 0.00 - H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -122.496 -122.475 0.021 32.22 -C(4) 3.317e-003 - HCO3- 2.489e-003 1.851e-003 -2.604 -2.733 -0.129 25.77 - NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41 - MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72 - CO2 1.345e-004 1.411e-004 -3.871 -3.850 0.021 30.26 - CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88 - MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09 - CO3-2 8.421e-006 2.574e-006 -5.075 -5.589 -0.515 -2.44 - CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 - NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26 -Ca 4.443e-003 - Ca+2 4.052e-003 1.287e-003 -2.392 -2.890 -0.498 -17.20 - CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50 - CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88 - CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 - CaOH+ 8.456e-009 6.297e-009 -8.073 -8.201 -0.128 (0) - CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0) -Cl 1.697e-001 - Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 -H(0) 2.373e-039 - H2 1.186e-039 1.245e-039 -38.926 -38.905 0.021 28.61 -K 3.173e-003 - K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35 - KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0) -Mg 1.652e-002 - Mg+2 1.460e-002 4.961e-003 -1.836 -2.304 -0.469 -20.91 - MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84 - MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72 - MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09 - MgOH+ 6.968e-007 5.311e-007 -6.157 -6.275 -0.118 (0) -Na 1.456e-001 - Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 - NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22 - NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41 - NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26 - NaOH 3.054e-018 3.204e-018 -17.515 -17.494 0.021 (0) -O(0) 5.068e-015 - O2 2.534e-015 2.659e-015 -14.596 -14.575 0.021 30.40 -S(-2) 0.000e+000 - HS- 0.000e+000 0.000e+000 -119.479 -119.632 -0.153 21.00 - H2S 0.000e+000 0.000e+000 -120.183 -120.163 0.021 37.16 - S-2 0.000e+000 0.000e+000 -124.546 -125.078 -0.532 (0) -S(6) 8.777e-003 - SO4-2 5.498e-003 1.583e-003 -2.260 -2.801 -0.541 15.62 - MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84 - NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22 - CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50 - KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0) - HSO4- 6.968e-009 5.189e-009 -8.157 -8.285 -0.128 40.66 - CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0) -Si 2.215e-005 - H4SiO4 2.201e-005 2.309e-005 -4.657 -4.637 0.021 52.08 - H3SiO4- 1.412e-007 1.010e-007 -6.850 -6.996 -0.146 28.37 - H2SiO4-2 6.664e-013 2.037e-013 -12.176 -12.691 -0.515 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.41 -5.69 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -119.63 -122.47 -2.84 CH4 - Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4 - CO2(g) -2.39 -3.85 -1.46 CO2 - Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 - Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O - H2(g) -35.80 -38.90 -3.10 H2 - H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -119.11 -127.10 -7.99 H2S - Halite -3.46 -1.89 1.57 NaCl - O2(g) -11.68 -14.58 -2.89 O2 - Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -89.29 -84.41 4.88 S - Sylvite -4.47 -3.57 0.90 KCl - Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - -------------------------------- -End of Run after 0.574 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex4.out b/phreeqc3-examples/examples_pc/ex4.out deleted file mode 100644 index d7eff533..00000000 --- a/phreeqc3-examples/examples_pc/ex4.out +++ /dev/null @@ -1,489 +0,0 @@ - Input file: ..\examples\ex4 - Output file: ex4.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 4a.--Rainwater evaporation - SOLUTION 1 Precipitation from Central Oklahoma - units mg/L - pH 4.5 # estimated - temp 25.0 - Ca .384 - Mg .043 - Na .141 - K .036 - Cl .236 - C(4) .1 CO2(g) -3.5 - S(6) 1.3 - N(-3) .208 - N(5) .237 - REACTION 1 - H2O -1.0 - 52.73 moles - SAVE solution 2 - END ------ -TITLE ------ - - Example 4a.--Rainwater evaporation - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. Precipitation from Central Oklahoma - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C(4) 1.112e-005 1.112e-005 Equilibrium with CO2(g) - Ca 9.581e-006 9.581e-006 - Cl 6.657e-006 6.657e-006 - K 9.207e-007 9.207e-007 - Mg 1.769e-006 1.769e-006 - N(-3) 1.485e-005 1.485e-005 - N(5) 1.692e-005 1.692e-005 - Na 6.133e-006 6.133e-006 - S(6) 1.353e-005 1.353e-005 - -----------------------------Description of solution---------------------------- - - pH = 4.500 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 17 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 8.839e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -3.185e-005 - Total CO2 (mol/kg) = 1.112e-005 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.581e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 - Iterations = 3 - Total H = 1.110125e+002 - Total O = 5.550634e+001 - ----------------------------------Redox couples--------------------------------- - - Redox couple pe Eh (volts) - - N(-3)/N(5) 9.2667 0.5482 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.196e-005 3.162e-005 -4.495 -4.500 -0.005 0.00 - OH- 3.236e-010 3.201e-010 -9.490 -9.495 -0.005 -4.13 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(4) 1.112e-005 - CO2 1.096e-005 1.096e-005 -4.960 -4.960 0.000 30.26 - HCO3- 1.558e-007 1.541e-007 -6.807 -6.812 -0.005 24.57 - CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65 - MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46 - NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41 - CO3-2 2.388e-013 2.286e-013 -12.622 -12.641 -0.019 -4.46 - CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60 - MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09 - NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68 -Ca 9.581e-006 - Ca+2 9.560e-006 9.153e-006 -5.020 -5.038 -0.019 -18.22 - CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50 - CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65 - CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0) - CaOH+ 4.856e-014 4.804e-014 -13.314 -13.318 -0.005 (0) - CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60 -Cl 6.657e-006 - Cl- 6.657e-006 6.584e-006 -5.177 -5.181 -0.005 18.05 -H(0) 1.416e-020 - H2 7.079e-021 7.079e-021 -20.150 -20.150 0.000 28.61 -K 9.207e-007 - K+ 9.206e-007 9.106e-007 -6.036 -6.041 -0.005 8.99 - KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0) -Mg 1.769e-006 - Mg+2 1.764e-006 1.689e-006 -5.754 -5.772 -0.019 -21.90 - MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84 - MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46 - MgOH+ 1.960e-013 1.939e-013 -12.708 -12.712 -0.005 (0) - MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09 -N(-3) 1.485e-005 - NH4+ 1.485e-005 1.469e-005 -4.828 -4.833 -0.005 17.94 - NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0) - NH3 2.646e-010 2.646e-010 -9.577 -9.577 0.000 24.46 -N(5) 1.692e-005 - NO3- 1.692e-005 1.674e-005 -4.772 -4.776 -0.005 29.51 -Na 6.133e-006 - Na+ 6.133e-006 6.066e-006 -5.212 -5.217 -0.005 -1.41 - NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39 - NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41 - NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68 - NaOH 1.942e-025 1.942e-025 -24.712 -24.712 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -52.080 -52.080 0.000 30.40 -S(6) 1.353e-005 - SO4-2 1.346e-005 1.289e-005 -4.871 -4.890 -0.019 13.93 - HSO4- 4.007e-008 3.963e-008 -7.397 -7.402 -0.005 40.26 - CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50 - MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84 - NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0) - NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39 - KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0) - CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -5.65 -9.93 -4.28 CaSO4 - Aragonite -9.34 -17.68 -8.34 CaCO3 - Calcite -9.20 -17.68 -8.48 CaCO3 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Dolomite -19.00 -36.09 -17.09 CaMg(CO3)2 - Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O - H2(g) -17.05 -20.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -11.97 -10.40 1.57 NaCl - NH3(g) -11.37 -9.58 1.80 NH3 - O2(g) -49.19 -52.08 -2.89 O2 - Sylvite -12.12 -11.22 0.90 KCl - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Precipitation from Central Oklahoma -Using reaction 1. - -Reaction 1. - - 5.273e+001 moles of the following reaction have been added: - - Relative - Reactant moles - - H2O -1.00000 - - Relative - Element moles - H -2.00000 - O -1.00000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.222e-004 1.112e-005 - Ca 1.916e-004 9.581e-006 - Cl 1.331e-004 6.657e-006 - K 1.841e-005 9.207e-007 - Mg 3.536e-005 1.769e-006 - N 6.352e-004 3.177e-005 - Na 1.226e-004 6.133e-006 - S 2.706e-004 1.353e-005 - -----------------------------Description of solution---------------------------- - - pH = 3.148 Charge balance - pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 342 - Density (g/cm3) = 0.99709 - Volume (L) = 0.05017 - Activity of water = 1.000 - Ionic strength = 1.531e-003 - Mass of water (kg) = 5.002e-002 - Total alkalinity (eq/kg) = -7.555e-004 - Total CO2 (mol/kg) = 2.222e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.581e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 - Iterations = 30 - Total H = 5.552525e+000 - Total O = 2.776344e+000 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00 - OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22 -C(4) 2.222e-004 - CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26 - HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60 - CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 - MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 - NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 - CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34 - CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 - MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 - NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 -Ca 1.916e-004 - Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 - CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) - CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 - CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0) - CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 -Cl 1.331e-004 - Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61 -K 1.841e-005 - K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02 - KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) -Mg 3.536e-005 - Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80 - MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 - MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 - MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0) - MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) - NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46 -N(0) 4.751e-004 - N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29 -N(3) 2.623e-015 - NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97 -N(5) 1.601e-004 - NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54 -Na 1.226e-004 - Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38 - NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 - NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 - NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 - NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0) -O(0) 8.551e-008 - O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40 -S(-2) 0.000e+000 - H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16 - HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61 - S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0) -S(6) 2.706e-004 - SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04 - HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28 - CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 - MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 - NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 - CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) - KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) - NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -3.21 -7.49 -4.28 CaSO4 - Aragonite -9.51 -17.84 -8.34 CaCO3 - Calcite -9.36 -17.84 -8.48 CaCO3 - CH4(g) -133.84 -136.69 -2.84 CH4 - CO2(g) -2.19 -3.65 -1.46 CO2 - Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2 - Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O - H2(g) -39.40 -42.51 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -125.76 -133.75 -7.99 H2S - Halite -9.40 -7.83 1.57 NaCl - N2(g) -0.45 -3.62 -3.18 N2 - NH3(g) -56.35 -54.55 1.80 NH3 - O2(g) -4.48 -7.37 -2.89 O2 - Sulfur -92.33 -87.45 4.88 S - Sylvite -9.55 -8.65 0.90 KCl - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - TITLE Example 4b.--Factor of 20 more solution - MIX - 2 20. - SAVE solution 3 - END ------ -TITLE ------ - - Example 4b.--Factor of 20 more solution - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using mix 1. - -Mixture 1. - - 2.000e+001 Solution 2 Solution after simulation 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.222e-004 2.223e-004 - Ca 1.916e-004 1.916e-004 - Cl 1.331e-004 1.331e-004 - K 1.841e-005 1.841e-005 - Mg 3.536e-005 3.537e-005 - N 6.352e-004 6.354e-004 - Na 1.226e-004 1.227e-004 - S 2.706e-004 2.707e-004 - -----------------------------Description of solution---------------------------- - - pH = 3.148 Charge balance - pe = 16.529 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 342 - Density (g/cm3) = 0.99709 - Volume (L) = 1.00335 - Activity of water = 1.000 - Ionic strength = 1.531e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -7.555e-004 - Total CO2 (mol/kg) = 2.222e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 5.162e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 - Iterations = 6 - Total H = 1.110505e+002 - Total O = 5.552688e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00 - OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(-4) 0.000e+000 - CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22 -C(4) 2.222e-004 - CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26 - HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60 - CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 - MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 - NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 - CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34 - CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 - MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 - NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 -Ca 1.916e-004 - Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 - CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) - CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 - CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0) - CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 -Cl 1.331e-004 - Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61 -K 1.841e-005 - K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02 - KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) -Mg 3.536e-005 - Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80 - MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 - MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 - MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0) - MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97 - NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) - NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46 -N(0) 4.751e-004 - N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29 -N(3) 2.623e-015 - NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97 -N(5) 1.601e-004 - NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54 -Na 1.226e-004 - Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38 - NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 - NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 - NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 - NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0) -O(0) 8.551e-008 - O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40 -S(-2) 0.000e+000 - H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16 - HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61 - S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0) -S(6) 2.706e-004 - SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04 - HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28 - CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 - MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 - NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 - CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) - KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) - NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -3.21 -7.49 -4.28 CaSO4 - Aragonite -9.51 -17.84 -8.34 CaCO3 - Calcite -9.36 -17.84 -8.48 CaCO3 - CH4(g) -133.84 -136.69 -2.84 CH4 - CO2(g) -2.19 -3.65 -1.46 CO2 - Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2 - Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O - H2(g) -39.40 -42.51 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -125.76 -133.75 -7.99 H2S - Halite -9.40 -7.83 1.57 NaCl - N2(g) -0.45 -3.62 -3.18 N2 - NH3(g) -56.35 -54.55 1.80 NH3 - O2(g) -4.48 -7.37 -2.89 O2 - Sulfur -92.33 -87.45 4.88 S - Sylvite -9.55 -8.65 0.90 KCl - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - -------------------------------- -End of Run after 0.563 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex5.out b/phreeqc3-examples/examples_pc/ex5.out deleted file mode 100644 index a959ac7c..00000000 --- a/phreeqc3-examples/examples_pc/ex5.out +++ /dev/null @@ -1,1162 +0,0 @@ - Input file: ..\examples\ex5 - Output file: ex5.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. - SOLUTION 1 PURE WATER - pH 7.0 - temp 25.0 - EQUILIBRIUM_PHASES 1 - Pyrite 0.0 - Goethite 0.0 - Calcite 0.0 - CO2(g) -3.5 - Gypsum 0.0 0.0 - REACTION 1 - O2 1.0 - NaCl 0.5 - 0.0 0.001 0.005 0.01 0.03 0.05 - SELECTED_OUTPUT - file ex5.sel - totals Cl - si Gypsum - equilibrium_phases pyrite goethite calcite CO2(g) gypsum - USER_GRAPH Example 5 - -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum - -chart_title "Pyrite Oxidation" - -axis_titles "O2 added, in millimoles" "Millimoles dissolved" "Saturation index" - 10 x = RXN * 1e3 - 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus - 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus - 40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus - 50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus - 60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta - 70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, symbol_size = 8, color = Magenta - END ------ -TITLE ------ - - Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. PURE WATER - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 0.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 -4.902e-004 -Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -4.964e-004 -Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.044e-008 -Gypsum -6.13 -10.71 -4.58 0.000e+000 0 0.000e+000 -Pyrite -0.00 -18.48 -18.48 1.000e+001 1.000e+001 -3.134e-008 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.867e-004 9.867e-004 - Ca 4.964e-004 4.964e-004 - Fe 2.090e-008 2.090e-008 - S 6.269e-008 6.269e-008 - -----------------------------Description of solution---------------------------- - - pH = 8.274 Charge balance - pe = -4.936 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 97 - Density (g/cm3) = 0.99711 - Volume (L) = 1.00302 - Activity of water = 1.000 - Ionic strength = 1.472e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.928e-004 - Total CO2 (mol/kg) = 9.866e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 - Total H = 1.110124e+002 - Total O = 5.550869e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.986e-006 1.902e-006 -5.702 -5.721 -0.019 -4.10 - H+ 5.541e-009 5.321e-009 -8.256 -8.274 -0.018 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -C(-4) 5.365e-008 - CH4 5.365e-008 5.367e-008 -7.270 -7.270 0.000 32.22 -C(4) 9.866e-004 - HCO3- 9.555e-004 9.161e-004 -3.020 -3.038 -0.018 24.60 - CO2 1.096e-005 1.096e-005 -4.960 -4.960 0.000 30.26 - CO3-2 9.558e-006 8.074e-006 -5.020 -5.093 -0.073 -4.35 - CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 5.001e-006 4.795e-006 -5.301 -5.319 -0.018 9.68 - FeCO3 2.639e-009 2.640e-009 -8.579 -8.578 0.000 (0) - FeHCO3+ 1.303e-009 1.249e-009 -8.885 -8.904 -0.019 (0) -Ca 4.964e-004 - Ca+2 4.858e-004 4.103e-004 -3.314 -3.387 -0.073 -18.12 - CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 5.001e-006 4.795e-006 -5.301 -5.319 -0.018 9.68 - CaOH+ 1.336e-008 1.280e-008 -7.874 -7.893 -0.019 (0) - CaSO4 3.492e-009 3.493e-009 -8.457 -8.457 0.000 7.50 - CaHSO4+ 1.275e-016 1.222e-016 -15.894 -15.913 -0.019 (0) -Fe(2) 2.090e-008 - Fe+2 1.612e-008 1.363e-008 -7.793 -7.866 -0.073 -22.11 - FeCO3 2.639e-009 2.640e-009 -8.579 -8.578 0.000 (0) - FeHCO3+ 1.303e-009 1.249e-009 -8.885 -8.904 -0.019 (0) - FeOH+ 8.450e-010 8.100e-010 -9.073 -9.092 -0.018 (0) - Fe(OH)2 1.295e-012 1.296e-012 -11.888 -11.888 0.000 (0) - FeSO4 1.160e-013 1.160e-013 -12.936 -12.935 0.000 (0) - Fe(OH)3- 9.437e-015 9.046e-015 -14.025 -14.044 -0.018 (0) - Fe(HS)2 6.248e-017 6.250e-017 -16.204 -16.204 0.000 (0) - FeHSO4+ 4.236e-021 4.058e-021 -20.373 -20.392 -0.019 (0) - Fe(HS)3- 1.612e-023 1.544e-023 -22.793 -22.811 -0.019 (0) -Fe(3) 3.364e-014 - Fe(OH)3 2.753e-014 2.754e-014 -13.560 -13.560 0.000 (0) - Fe(OH)4- 4.924e-015 4.720e-015 -14.308 -14.326 -0.018 (0) - Fe(OH)2+ 1.187e-015 1.138e-015 -14.926 -14.944 -0.018 (0) - FeOH+2 2.166e-020 1.828e-020 -19.664 -19.738 -0.074 (0) - Fe+3 2.169e-026 1.507e-026 -25.664 -25.822 -0.158 (0) - FeSO4+ 8.251e-030 7.909e-030 -29.083 -29.102 -0.018 (0) - Fe(SO4)2- 8.646e-036 8.283e-036 -35.063 -35.082 -0.019 (0) - FeHSO4+2 1.338e-037 1.127e-037 -36.874 -36.948 -0.074 (0) - Fe2(OH)2+4 1.786e-038 8.996e-039 -37.748 -38.046 -0.298 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -50.204 -50.670 -0.466 (0) -H(0) 2.991e-010 - H2 1.495e-010 1.496e-010 -9.825 -9.825 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.730 -72.730 0.000 30.40 -S(-2) 2.474e-009 - HS- 2.368e-009 2.268e-009 -8.626 -8.644 -0.019 20.61 - H2S 1.055e-010 1.055e-010 -9.977 -9.977 0.000 37.16 - S-2 6.100e-014 5.149e-014 -13.215 -13.288 -0.074 (0) - Fe(HS)2 6.248e-017 6.250e-017 -16.204 -16.204 0.000 (0) - Fe(HS)3- 1.612e-023 1.544e-023 -22.793 -22.811 -0.019 (0) -S(6) 6.022e-008 - SO4-2 5.672e-008 4.787e-008 -7.246 -7.320 -0.074 14.04 - CaSO4 3.492e-009 3.493e-009 -8.457 -8.457 0.000 7.50 - FeSO4 1.160e-013 1.160e-013 -12.936 -12.935 0.000 (0) - HSO4- 2.585e-014 2.477e-014 -13.588 -13.606 -0.019 40.28 - CaHSO4+ 1.275e-016 1.222e-016 -15.894 -15.913 -0.019 (0) - FeHSO4+ 4.236e-021 4.058e-021 -20.373 -20.392 -0.019 (0) - FeSO4+ 8.251e-030 7.909e-030 -29.083 -29.102 -0.018 (0) - Fe(SO4)2- 8.646e-036 8.283e-036 -35.063 -35.082 -0.019 (0) - FeHSO4+2 1.338e-037 1.127e-037 -36.874 -36.948 -0.074 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -6.43 -10.71 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -4.43 -7.27 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -4.32 -8.24 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O - H2(g) -6.72 -9.83 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -8.93 -16.92 -7.99 H2S - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -3.59 -8.24 -4.65 FeS - Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O - O2(g) -69.84 -72.73 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 - Siderite -2.07 -12.96 -10.89 FeCO3 - Sulfur -8.18 -3.30 4.88 S - - -Reaction step 2. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.391e-004 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.999e+000 -9.301e-004 -Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-004 -Gypsum -2.01 -6.59 -4.58 0.000e+000 0 0.000e+000 -Pyrite 0.00 -18.48 -18.48 1.000e+001 1.000e+001 -2.667e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.910e-004 7.910e-004 - Ca 9.301e-004 9.301e-004 - Cl 5.000e-004 5.000e-004 - Fe 1.015e-008 1.015e-008 - Na 5.000e-004 5.000e-004 - S 5.333e-004 5.333e-004 - -----------------------------Description of solution---------------------------- - - pH = 8.166 Charge balance - pe = -4.280 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 257 - Density (g/cm3) = 0.99719 - Volume (L) = 1.00305 - Activity of water = 1.000 - Ionic strength = 3.617e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.936e-004 - Total CO2 (mol/kg) = 7.910e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110122e+002 - Total O = 5.551020e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.583e-006 1.482e-006 -5.800 -5.829 -0.029 -4.08 - H+ 7.251e-009 6.829e-009 -8.140 -8.166 -0.026 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 2.201e-012 - CH4 2.201e-012 2.203e-012 -11.657 -11.657 0.000 32.22 -C(4) 7.910e-004 - HCO3- 7.608e-004 7.138e-004 -3.119 -3.146 -0.028 24.63 - CO2 1.095e-005 1.096e-005 -4.961 -4.960 0.000 30.26 - CaHCO3+ 6.555e-006 6.154e-006 -5.183 -5.211 -0.027 9.70 - CO3-2 6.327e-006 4.902e-006 -5.199 -5.310 -0.111 -4.26 - CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - NaHCO3 8.366e-007 8.373e-007 -6.077 -6.077 0.000 19.41 - NaCO3- 1.090e-008 1.023e-008 -7.963 -7.990 -0.028 -0.63 - FeCO3 7.462e-010 7.468e-010 -9.127 -9.127 0.000 (0) - FeHCO3+ 4.840e-010 4.533e-010 -9.315 -9.344 -0.028 (0) -Ca 9.301e-004 - Ca+2 8.728e-004 6.758e-004 -3.059 -3.170 -0.111 -18.05 - CaSO4 4.522e-005 4.526e-005 -4.345 -4.344 0.000 7.50 - CaHCO3+ 6.555e-006 6.154e-006 -5.183 -5.211 -0.027 9.70 - CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 - CaOH+ 1.753e-008 1.642e-008 -7.756 -7.785 -0.028 (0) - CaHSO4+ 2.169e-012 2.032e-012 -11.664 -11.692 -0.028 (0) -Cl 5.000e-004 - Cl- 5.000e-004 4.682e-004 -3.301 -3.330 -0.029 18.10 - FeCl+ 4.382e-012 4.105e-012 -11.358 -11.387 -0.028 (0) - FeCl+2 5.824e-028 4.503e-028 -27.235 -27.346 -0.112 (0) - FeCl2+ 1.004e-030 9.418e-031 -29.998 -30.026 -0.028 (0) - FeCl3 4.406e-035 4.409e-035 -34.356 -34.356 0.000 (0) -Fe(2) 1.015e-008 - Fe+2 8.176e-009 6.351e-009 -8.087 -8.197 -0.110 -22.04 - FeCO3 7.462e-010 7.468e-010 -9.127 -9.127 0.000 (0) - FeHCO3+ 4.840e-010 4.533e-010 -9.315 -9.344 -0.028 (0) - FeSO4 4.250e-010 4.254e-010 -9.372 -9.371 0.000 (0) - FeOH+ 3.136e-010 2.941e-010 -9.504 -9.532 -0.028 (0) - FeCl+ 4.382e-012 4.105e-012 -11.358 -11.387 -0.028 (0) - Fe(OH)2 3.662e-013 3.665e-013 -12.436 -12.436 0.000 (0) - Fe(OH)3- 2.126e-015 1.994e-015 -14.672 -14.700 -0.028 (0) - FeHSO4+ 2.038e-017 1.909e-017 -16.691 -16.719 -0.028 (0) - Fe(HS)2 4.999e-018 5.003e-018 -17.301 -17.301 0.000 (0) - Fe(HS)3- 5.467e-025 5.121e-025 -24.262 -24.291 -0.028 (0) -Fe(3) 3.299e-014 - Fe(OH)3 2.752e-014 2.754e-014 -13.560 -13.560 0.000 (0) - Fe(OH)4- 3.920e-015 3.678e-015 -14.407 -14.434 -0.028 (0) - Fe(OH)2+ 1.556e-015 1.460e-015 -14.808 -14.836 -0.028 (0) - FeOH+2 3.894e-020 3.011e-020 -19.410 -19.521 -0.112 (0) - FeSO4+ 1.403e-025 1.315e-025 -24.853 -24.881 -0.028 (0) - Fe+3 5.464e-026 3.185e-026 -25.262 -25.497 -0.234 (0) - Fe(SO4)2- 1.157e-027 1.084e-027 -26.937 -26.965 -0.028 (0) - FeCl+2 5.824e-028 4.503e-028 -27.235 -27.346 -0.112 (0) - FeCl2+ 1.004e-030 9.418e-031 -29.998 -30.026 -0.028 (0) - FeHSO4+2 3.124e-033 2.405e-033 -32.505 -32.619 -0.114 (0) - FeCl3 4.406e-035 4.409e-035 -34.356 -34.356 0.000 (0) - Fe2(OH)2+4 6.943e-038 2.441e-038 -37.158 -37.613 -0.454 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -49.419 -50.128 -0.709 (0) -H(0) 2.393e-011 - H2 1.196e-011 1.197e-011 -10.922 -10.922 0.000 28.61 -Na 5.000e-004 - Na+ 4.982e-004 4.670e-004 -3.303 -3.331 -0.028 -1.36 - NaSO4- 9.396e-007 8.815e-007 -6.027 -6.055 -0.028 18.50 - NaHCO3 8.366e-007 8.373e-007 -6.077 -6.077 0.000 19.41 - NaCO3- 1.090e-008 1.023e-008 -7.963 -7.990 -0.028 -0.63 - NaOH 6.916e-020 6.921e-020 -19.160 -19.160 0.000 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -70.537 -70.536 0.000 30.40 -S(-2) 1.060e-009 - HS- 1.004e-009 9.401e-010 -8.998 -9.027 -0.029 20.63 - H2S 5.608e-011 5.613e-011 -10.251 -10.251 0.000 37.16 - S-2 2.150e-014 1.663e-014 -13.668 -13.779 -0.112 (0) - Fe(HS)2 4.999e-018 5.003e-018 -17.301 -17.301 0.000 (0) - Fe(HS)3- 5.467e-025 5.121e-025 -24.262 -24.291 -0.028 (0) -S(6) 5.333e-004 - SO4-2 4.872e-004 3.766e-004 -3.312 -3.424 -0.112 14.12 - CaSO4 4.522e-005 4.526e-005 -4.345 -4.344 0.000 7.50 - NaSO4- 9.396e-007 8.815e-007 -6.027 -6.055 -0.028 18.50 - FeSO4 4.250e-010 4.254e-010 -9.372 -9.371 0.000 (0) - HSO4- 2.669e-010 2.500e-010 -9.574 -9.602 -0.028 40.30 - CaHSO4+ 2.169e-012 2.032e-012 -11.664 -11.692 -0.028 (0) - FeHSO4+ 2.038e-017 1.909e-017 -16.691 -16.719 -0.028 (0) - FeSO4+ 1.403e-025 1.315e-025 -24.853 -24.881 -0.028 (0) - Fe(SO4)2- 1.157e-027 1.084e-027 -26.937 -26.965 -0.028 (0) - FeHSO4+2 3.124e-033 2.405e-033 -32.505 -32.619 -0.114 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -2.32 -6.59 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -8.81 -11.66 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.14 -9.06 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum -2.01 -6.59 -4.58 CaSO4:2H2O - H2(g) -7.82 -10.92 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.20 -17.19 -7.99 H2S - Halite -8.23 -6.66 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.41 -9.06 -4.65 FeS - Melanterite -9.41 -11.62 -2.21 FeSO4:7H2O - O2(g) -67.64 -70.54 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 - Siderite -2.62 -13.51 -10.89 FeCO3 - Sulfur -7.36 -2.48 4.88 S - - -Reaction step 3. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.393e-003 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.939e-003 -Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.333e-003 -Gypsum -1.05 -5.63 -4.58 0.000e+000 0 0.000e+000 -Pyrite 0.00 -18.48 -18.48 1.000e+001 9.999e+000 -1.333e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 5.462e-004 5.462e-004 - Ca 2.939e-003 2.939e-003 - Cl 2.500e-003 2.500e-003 - Fe 2.185e-008 2.185e-008 - Na 2.500e-003 2.500e-003 - S 2.667e-003 2.667e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.975 Charge balance - pe = -3.961 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 863 - Density (g/cm3) = 0.99755 - Volume (L) = 1.00319 - Activity of water = 1.000 - Ionic strength = 1.226e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.451e-004 - Total CO2 (mol/kg) = 5.462e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.215e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110111e+002 - Total O = 5.551758e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.073e-006 9.562e-007 -5.969 -6.019 -0.050 -4.02 - H+ 1.167e-008 1.058e-008 -7.933 -7.975 -0.043 0.00 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 2.066e-013 - CH4 2.066e-013 2.071e-013 -12.685 -12.684 0.001 32.22 -C(4) 5.462e-004 - HCO3- 5.134e-004 4.605e-004 -3.290 -3.337 -0.047 24.71 - CO2 1.093e-005 1.096e-005 -4.961 -4.960 0.001 30.26 - CaHCO3+ 1.061e-005 9.538e-006 -4.974 -5.021 -0.046 9.73 - CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 - CO3-2 3.151e-006 2.040e-006 -5.501 -5.690 -0.189 -4.06 - NaHCO3 2.560e-006 2.567e-006 -5.592 -5.591 0.001 19.41 - NaCO3- 2.255e-008 2.023e-008 -7.647 -7.694 -0.047 -0.56 - FeHCO3+ 5.853e-010 5.229e-010 -9.233 -9.282 -0.049 (0) - FeCO3 5.542e-010 5.558e-010 -9.256 -9.255 0.001 (0) -Ca 2.939e-003 - Ca+2 2.509e-003 1.623e-003 -2.600 -2.790 -0.189 -17.90 - CaSO4 4.139e-004 4.151e-004 -3.383 -3.382 0.001 7.50 - CaHCO3+ 1.061e-005 9.538e-006 -4.974 -5.021 -0.046 9.73 - CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.849e-008 2.545e-008 -7.545 -7.594 -0.049 (0) - CaHSO4+ 3.232e-011 2.888e-011 -10.491 -10.539 -0.049 (0) -Cl 2.500e-003 - Cl- 2.500e-003 2.230e-003 -2.602 -2.652 -0.050 18.15 - FeCl+ 3.912e-011 3.495e-011 -10.408 -10.457 -0.049 (0) - FeCl+2 1.240e-026 7.986e-027 -25.907 -26.098 -0.191 (0) - FeCl2+ 8.880e-029 7.955e-029 -28.052 -28.099 -0.048 (0) - FeCl3 1.769e-032 1.774e-032 -31.752 -31.751 0.001 (0) -Fe(2) 2.185e-008 - Fe+2 1.740e-008 1.135e-008 -7.759 -7.945 -0.185 -21.89 - FeSO4 2.895e-009 2.903e-009 -8.538 -8.537 0.001 (0) - FeHCO3+ 5.853e-010 5.229e-010 -9.233 -9.282 -0.049 (0) - FeCO3 5.542e-010 5.558e-010 -9.256 -9.255 0.001 (0) - FeOH+ 3.787e-010 3.392e-010 -9.422 -9.470 -0.048 (0) - FeCl+ 3.912e-011 3.495e-011 -10.408 -10.457 -0.049 (0) - Fe(OH)2 2.720e-013 2.727e-013 -12.565 -12.564 0.001 (0) - Fe(OH)3- 1.069e-015 9.573e-016 -14.971 -15.019 -0.048 (0) - FeHSO4+ 2.261e-016 2.020e-016 -15.646 -15.695 -0.049 (0) - Fe(HS)2 2.762e-018 2.770e-018 -17.559 -17.557 0.001 (0) - Fe(HS)3- 1.767e-025 1.578e-025 -24.753 -24.802 -0.049 (0) -Fe(3) 3.263e-014 - Fe(OH)3 2.746e-014 2.754e-014 -13.561 -13.560 0.001 (0) - Fe(OH)4- 2.645e-015 2.372e-015 -14.578 -14.625 -0.047 (0) - Fe(OH)2+ 2.523e-015 2.263e-015 -14.598 -14.645 -0.047 (0) - FeOH+2 1.123e-019 7.234e-020 -18.950 -19.141 -0.191 (0) - FeSO4+ 2.087e-024 1.870e-024 -23.680 -23.728 -0.048 (0) - Fe+3 2.864e-025 1.186e-025 -24.543 -24.926 -0.383 (0) - Fe(SO4)2- 6.582e-026 5.881e-026 -25.182 -25.231 -0.049 (0) - FeCl+2 1.240e-026 7.986e-027 -25.907 -26.098 -0.191 (0) - FeCl2+ 8.880e-029 7.955e-029 -28.052 -28.099 -0.048 (0) - FeHSO4+2 8.318e-032 5.299e-032 -31.080 -31.276 -0.196 (0) - FeCl3 1.769e-032 1.774e-032 -31.752 -31.751 0.001 (0) - Fe2(OH)2+4 8.552e-037 1.408e-037 -36.068 -36.851 -0.783 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -47.953 -49.177 -1.224 (0) -H(0) 1.322e-011 - H2 6.611e-012 6.630e-012 -11.180 -11.178 0.001 28.61 -Na 2.500e-003 - Na+ 2.480e-003 2.219e-003 -2.606 -2.654 -0.048 -1.30 - NaSO4- 1.783e-005 1.599e-005 -4.749 -4.796 -0.047 18.64 - NaHCO3 2.560e-006 2.567e-006 -5.592 -5.591 0.001 19.41 - NaCO3- 2.255e-008 2.023e-008 -7.647 -7.694 -0.047 -0.56 - NaOH 2.116e-019 2.122e-019 -18.674 -18.673 0.001 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -70.024 -70.023 0.001 30.40 -S(-2) 6.354e-010 - HS- 5.871e-010 5.232e-010 -9.231 -9.281 -0.050 20.68 - H2S 4.828e-011 4.841e-011 -10.316 -10.315 0.001 37.16 - S-2 9.271e-015 5.971e-015 -14.033 -14.224 -0.191 (0) - Fe(HS)2 2.762e-018 2.770e-018 -17.559 -17.557 0.001 (0) - Fe(HS)3- 1.767e-025 1.578e-025 -24.753 -24.802 -0.049 (0) -S(6) 2.667e-003 - SO4-2 2.235e-003 1.438e-003 -2.651 -2.842 -0.192 14.31 - CaSO4 4.139e-004 4.151e-004 -3.383 -3.382 0.001 7.50 - NaSO4- 1.783e-005 1.599e-005 -4.749 -4.796 -0.047 18.64 - FeSO4 2.895e-009 2.903e-009 -8.538 -8.537 0.001 (0) - HSO4- 1.656e-009 1.479e-009 -8.781 -8.830 -0.049 40.35 - CaHSO4+ 3.232e-011 2.888e-011 -10.491 -10.539 -0.049 (0) - FeHSO4+ 2.261e-016 2.020e-016 -15.646 -15.695 -0.049 (0) - FeSO4+ 2.087e-024 1.870e-024 -23.680 -23.728 -0.048 (0) - Fe(SO4)2- 6.582e-026 5.881e-026 -25.182 -25.231 -0.049 (0) - FeHSO4+2 8.318e-032 5.299e-032 -31.080 -31.276 -0.196 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -1.35 -5.63 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -9.84 -12.68 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.34 -9.25 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O - H2(g) -8.08 -11.18 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.26 -17.26 -7.99 H2S - Halite -6.88 -5.31 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.60 -9.25 -4.65 FeS - Melanterite -8.58 -10.79 -2.21 FeSO4:7H2O - O2(g) -67.13 -70.02 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 - Siderite -2.75 -13.64 -10.89 FeCO3 - Sulfur -7.17 -2.29 4.88 S - - -Reaction step 4. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.001e+001 5.103e-003 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.994e+000 -5.561e-003 -Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-003 -Gypsum -0.64 -5.22 -4.58 0.000e+000 0 0.000e+000 -Pyrite 0.00 -18.48 -18.48 1.000e+001 9.997e+000 -2.667e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 4.580e-004 4.580e-004 - Ca 5.561e-003 5.561e-003 - Cl 5.000e-003 5.000e-003 - Fe 3.546e-008 3.546e-008 - Na 5.000e-003 5.000e-003 - S 5.333e-003 5.333e-003 - -----------------------------Description of solution---------------------------- - - pH = 7.877 Charge balance - pe = -3.807 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1546 - Density (g/cm3) = 0.99801 - Volume (L) = 1.00339 - Activity of water = 1.000 - Ionic strength = 2.255e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.558e-004 - Total CO2 (mol/kg) = 4.580e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110098e+002 - Total O = 5.552736e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 8.853e-007 7.617e-007 -6.053 -6.118 -0.065 -3.97 - H+ 1.501e-008 1.328e-008 -7.824 -7.877 -0.053 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -C(-4) 7.412e-014 - CH4 7.412e-014 7.451e-014 -13.130 -13.128 0.002 32.22 -C(4) 4.580e-004 - HCO3- 4.217e-004 3.668e-004 -3.375 -3.436 -0.060 24.78 - CaHCO3+ 1.372e-005 1.197e-005 -4.863 -4.922 -0.059 9.76 - CO2 1.090e-005 1.096e-005 -4.962 -4.960 0.002 30.26 - CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 -14.60 - NaHCO3 3.925e-006 3.945e-006 -5.406 -5.404 0.002 19.41 - CO3-2 2.261e-006 1.295e-006 -5.646 -5.888 -0.242 -3.89 - NaCO3- 2.847e-008 2.477e-008 -7.546 -7.606 -0.060 -0.49 - FeHCO3+ 6.680e-010 5.776e-010 -9.175 -9.238 -0.063 (0) - FeCO3 4.866e-010 4.892e-010 -9.313 -9.311 0.002 (0) -Ca 5.561e-003 - Ca+2 4.466e-003 2.558e-003 -2.350 -2.592 -0.242 -17.79 - CaSO4 1.077e-003 1.082e-003 -2.968 -2.966 0.002 7.50 - CaHCO3+ 1.372e-005 1.197e-005 -4.863 -4.922 -0.059 9.76 - CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 -14.60 - CaOH+ 3.694e-008 3.194e-008 -7.432 -7.496 -0.063 (0) - CaHSO4+ 1.093e-010 9.449e-011 -9.961 -10.025 -0.063 (0) -Cl 5.000e-003 - Cl- 5.000e-003 4.309e-003 -2.301 -2.366 -0.065 18.19 - FeCl+ 1.083e-010 9.366e-011 -9.965 -10.028 -0.063 (0) - FeCl+2 5.375e-026 3.052e-026 -25.270 -25.515 -0.246 (0) - FeCl2+ 6.768e-028 5.876e-028 -27.170 -27.231 -0.061 (0) - FeCl3 2.519e-031 2.532e-031 -30.599 -30.597 0.002 (0) -Fe(2) 3.546e-008 - Fe+2 2.713e-008 1.575e-008 -7.566 -7.803 -0.236 -21.79 - FeSO4 6.627e-009 6.662e-009 -8.179 -8.176 0.002 (0) - FeHCO3+ 6.680e-010 5.776e-010 -9.175 -9.238 -0.063 (0) - FeCO3 4.866e-010 4.892e-010 -9.313 -9.311 0.002 (0) - FeOH+ 4.316e-010 3.747e-010 -9.365 -9.426 -0.061 (0) - FeCl+ 1.083e-010 9.366e-011 -9.965 -10.028 -0.063 (0) - Fe(OH)2 2.388e-013 2.400e-013 -12.622 -12.620 0.002 (0) - Fe(OH)3- 7.730e-016 6.711e-016 -15.112 -15.173 -0.061 (0) - FeHSO4+ 6.727e-016 5.816e-016 -15.172 -15.235 -0.063 (0) - Fe(HS)2 2.134e-018 2.145e-018 -17.671 -17.669 0.002 (0) - Fe(HS)3- 1.056e-025 9.133e-026 -24.976 -25.039 -0.063 (0) -Fe(3) 3.283e-014 - Fe(OH)3 2.739e-014 2.753e-014 -13.562 -13.560 0.002 (0) - Fe(OH)2+ 3.264e-015 2.840e-015 -14.486 -14.547 -0.060 (0) - Fe(OH)4- 2.172e-015 1.890e-015 -14.663 -14.724 -0.060 (0) - FeOH+2 2.007e-019 1.140e-019 -18.697 -18.943 -0.246 (0) - FeSO4+ 7.048e-024 6.119e-024 -23.152 -23.213 -0.061 (0) - Fe+3 7.040e-025 2.345e-025 -24.152 -24.630 -0.477 (0) - Fe(SO4)2- 3.683e-025 3.185e-025 -24.434 -24.497 -0.063 (0) - FeCl+2 5.375e-026 3.052e-026 -25.270 -25.515 -0.246 (0) - FeCl2+ 6.768e-028 5.876e-028 -27.170 -27.231 -0.061 (0) - FeHSO4+2 3.893e-031 2.176e-031 -30.410 -30.662 -0.253 (0) - FeCl3 2.519e-031 2.532e-031 -30.599 -30.597 0.002 (0) - Fe2(OH)2+4 3.579e-036 3.496e-037 -35.446 -36.456 -1.010 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -47.105 -48.683 -1.578 (0) -H(0) 1.021e-011 - H2 5.107e-012 5.134e-012 -11.292 -11.290 0.002 28.61 -Na 5.000e-003 - Na+ 4.938e-003 4.282e-003 -2.306 -2.368 -0.062 -1.26 - NaSO4- 5.868e-005 5.105e-005 -4.231 -4.292 -0.060 18.77 - NaHCO3 3.925e-006 3.945e-006 -5.406 -5.404 0.002 19.41 - NaCO3- 2.847e-008 2.477e-008 -7.546 -7.606 -0.060 -0.49 - NaOH 3.244e-019 3.261e-019 -18.489 -18.487 0.002 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -69.803 -69.801 0.002 30.40 -S(-2) 4.996e-010 - HS- 4.544e-010 3.910e-010 -9.343 -9.408 -0.065 20.71 - H2S 4.517e-011 4.541e-011 -10.345 -10.343 0.002 37.16 - S-2 6.260e-015 3.555e-015 -14.203 -14.449 -0.246 (0) - Fe(HS)2 2.134e-018 2.145e-018 -17.671 -17.669 0.002 (0) - Fe(HS)3- 1.056e-025 9.133e-026 -24.976 -25.039 -0.063 (0) -S(6) 5.333e-003 - SO4-2 4.198e-003 2.379e-003 -2.377 -2.624 -0.247 14.46 - CaSO4 1.077e-003 1.082e-003 -2.968 -2.966 0.002 7.50 - NaSO4- 5.868e-005 5.105e-005 -4.231 -4.292 -0.060 18.77 - FeSO4 6.627e-009 6.662e-009 -8.179 -8.176 0.002 (0) - HSO4- 3.553e-009 3.073e-009 -8.449 -8.512 -0.063 40.39 - CaHSO4+ 1.093e-010 9.449e-011 -9.961 -10.025 -0.063 (0) - FeHSO4+ 6.727e-016 5.816e-016 -15.172 -15.235 -0.063 (0) - FeSO4+ 7.048e-024 6.119e-024 -23.152 -23.213 -0.061 (0) - Fe(SO4)2- 3.683e-025 3.185e-025 -24.434 -24.497 -0.063 (0) - FeHSO4+2 3.893e-031 2.176e-031 -30.410 -30.662 -0.253 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.94 -5.22 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.28 -13.13 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.42 -9.33 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O - H2(g) -8.19 -11.29 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.29 -17.28 -7.99 H2S - Halite -6.30 -4.73 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.69 -9.33 -4.65 FeS - Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O - O2(g) -66.91 -69.80 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 - Siderite -2.80 -13.69 -10.89 FeCO3 - Sulfur -7.09 -2.20 4.88 S - - -Reaction step 5. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.002e+001 1.582e-002 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.618e-002 -Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 8.000e-003 -Gypsum -0.01 -4.59 -4.58 0.000e+000 0 0.000e+000 -Pyrite -0.00 -18.48 -18.48 1.000e+001 9.992e+000 -8.000e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.596e-004 3.595e-004 - Ca 1.618e-002 1.618e-002 - Cl 1.500e-002 1.500e-002 - Fe 8.321e-008 8.320e-008 - Na 1.500e-002 1.500e-002 - S 1.600e-002 1.600e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.721 Charge balance - pe = -3.568 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3928 - Density (g/cm3) = 0.99985 - Volume (L) = 1.00420 - Activity of water = 0.999 - Ionic strength = 6.087e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 3.564e-004 - Total CO2 (mol/kg) = 3.596e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.206e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110044e+002 - Total O = 5.556711e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.668e-007 5.320e-007 -6.176 -6.274 -0.098 -3.84 - H+ 2.247e-008 1.901e-008 -7.648 -7.721 -0.073 0.00 - H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.590e-014 - CH4 1.590e-014 1.613e-014 -13.798 -13.792 0.006 32.22 -C(4) 3.596e-004 - HCO3- 3.134e-004 2.562e-004 -3.504 -3.591 -0.088 25.02 - CaHCO3+ 2.081e-005 1.713e-005 -4.682 -4.766 -0.085 9.81 - CO2 1.081e-005 1.096e-005 -4.966 -4.960 0.006 30.26 - NaHCO3 7.559e-006 7.665e-006 -5.122 -5.115 0.006 19.41 - CaCO3 5.487e-006 5.565e-006 -5.261 -5.255 0.006 -14.60 - CO3-2 1.416e-006 6.323e-007 -5.849 -6.199 -0.350 -3.47 - NaCO3- 4.115e-008 3.364e-008 -7.386 -7.473 -0.088 -0.31 - FeHCO3+ 8.432e-010 6.828e-010 -9.074 -9.166 -0.092 (0) - FeCO3 3.986e-010 4.042e-010 -9.399 -9.393 0.006 (0) -Ca 1.618e-002 - Ca+2 1.168e-002 5.239e-003 -1.933 -2.281 -0.348 -17.57 - CaSO4 4.474e-003 4.537e-003 -2.349 -2.343 0.006 7.50 - CaHCO3+ 2.081e-005 1.713e-005 -4.682 -4.766 -0.085 9.81 - CaCO3 5.487e-006 5.565e-006 -5.261 -5.255 0.006 -14.60 - CaOH+ 5.644e-008 4.571e-008 -7.248 -7.340 -0.092 (0) - CaHSO4+ 6.999e-010 5.668e-010 -9.155 -9.247 -0.092 (0) -Cl 1.500e-002 - Cl- 1.500e-002 1.202e-002 -1.824 -1.920 -0.096 18.27 - FeCl+ 5.461e-010 4.422e-010 -9.263 -9.354 -0.092 (0) - FeCl+2 5.696e-025 2.497e-025 -24.244 -24.603 -0.358 (0) - FeCl2+ 1.648e-026 1.341e-026 -25.783 -25.873 -0.090 (0) - FeCl3 1.589e-029 1.612e-029 -28.799 -28.793 0.006 (0) -Fe(2) 8.321e-008 - Fe+2 5.812e-008 2.665e-008 -7.236 -7.574 -0.339 -21.57 - FeSO4 2.276e-008 2.308e-008 -7.643 -7.637 0.006 (0) - FeHCO3+ 8.432e-010 6.828e-010 -9.074 -9.166 -0.092 (0) - FeCl+ 5.461e-010 4.422e-010 -9.263 -9.354 -0.092 (0) - FeOH+ 5.444e-010 4.430e-010 -9.264 -9.354 -0.090 (0) - FeCO3 3.986e-010 4.042e-010 -9.399 -9.393 0.006 (0) - Fe(OH)2 1.954e-013 1.982e-013 -12.709 -12.703 0.006 (0) - FeHSO4+ 3.560e-015 2.883e-015 -14.449 -14.540 -0.092 (0) - Fe(OH)3- 4.757e-016 3.871e-016 -15.323 -15.412 -0.090 (0) - Fe(HS)2 1.442e-018 1.463e-018 -17.841 -17.835 0.006 (0) - Fe(HS)3- 4.881e-026 3.953e-026 -25.311 -25.403 -0.092 (0) -Fe(3) 3.372e-014 - Fe(OH)3 2.713e-014 2.752e-014 -13.567 -13.560 0.006 (0) - Fe(OH)2+ 4.971e-015 4.063e-015 -14.304 -14.391 -0.088 (0) - Fe(OH)4- 1.614e-015 1.319e-015 -14.792 -14.880 -0.088 (0) - FeOH+2 5.326e-019 2.334e-019 -18.274 -18.632 -0.358 (0) - FeSO4+ 4.514e-023 3.673e-023 -22.345 -22.435 -0.090 (0) - Fe(SO4)2- 4.832e-024 3.913e-024 -23.316 -23.408 -0.092 (0) - Fe+3 3.107e-024 6.878e-025 -23.508 -24.163 -0.655 (0) - FeCl+2 5.696e-025 2.497e-025 -24.244 -24.603 -0.358 (0) - FeCl2+ 1.648e-026 1.341e-026 -25.783 -25.873 -0.090 (0) - FeCl3 1.589e-029 1.612e-029 -28.799 -28.793 0.006 (0) - FeHSO4+2 4.346e-030 1.869e-030 -29.362 -29.728 -0.366 (0) - Fe2(OH)2+4 4.288e-035 1.467e-036 -34.368 -35.834 -1.466 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -45.614 -47.905 -2.290 (0) -H(0) 6.904e-012 - H2 3.452e-012 3.501e-012 -11.462 -11.456 0.006 28.61 -Na 1.500e-002 - Na+ 1.464e-002 1.191e-002 -1.835 -1.924 -0.090 -1.16 - NaSO4- 3.556e-004 2.907e-004 -3.449 -3.537 -0.088 19.16 - NaHCO3 7.559e-006 7.665e-006 -5.122 -5.115 0.006 19.41 - NaCO3- 4.115e-008 3.364e-008 -7.386 -7.473 -0.088 -0.31 - NaOH 6.248e-019 6.337e-019 -18.204 -18.198 0.006 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -69.475 -69.469 0.006 30.40 -S(-2) 3.517e-010 - HS- 3.110e-010 2.482e-010 -9.507 -9.605 -0.098 20.81 - H2S 4.066e-011 4.124e-011 -10.391 -10.385 0.006 37.16 - S-2 3.598e-015 1.577e-015 -14.444 -14.802 -0.358 (0) - Fe(HS)2 1.442e-018 1.463e-018 -17.841 -17.835 0.006 (0) - Fe(HS)3- 4.881e-026 3.953e-026 -25.311 -25.403 -0.092 (0) -S(6) 1.600e-002 - SO4-2 1.117e-002 4.870e-003 -1.952 -2.312 -0.361 14.82 - CaSO4 4.474e-003 4.537e-003 -2.349 -2.343 0.006 7.50 - NaSO4- 3.556e-004 2.907e-004 -3.449 -3.537 -0.088 19.16 - FeSO4 2.276e-008 2.308e-008 -7.643 -7.637 0.006 (0) - HSO4- 1.111e-008 8.998e-009 -7.954 -8.046 -0.092 40.47 - CaHSO4+ 6.999e-010 5.668e-010 -9.155 -9.247 -0.092 (0) - FeHSO4+ 3.560e-015 2.883e-015 -14.449 -14.540 -0.092 (0) - FeSO4+ 4.514e-023 3.673e-023 -22.345 -22.435 -0.090 (0) - Fe(SO4)2- 4.832e-024 3.913e-024 -23.316 -23.408 -0.092 (0) - FeHSO4+2 4.346e-030 1.869e-030 -29.362 -29.728 -0.366 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.32 -4.59 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.95 -13.79 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.54 -9.46 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O - H2(g) -8.35 -11.46 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.33 -17.33 -7.99 H2S - Halite -5.41 -3.84 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.81 -9.46 -4.65 FeS - Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O - O2(g) -66.58 -69.47 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 - Siderite -2.88 -13.77 -10.89 FeCO3 - Sulfur -6.96 -2.08 4.88 S - - -Reaction step 6. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 5.000e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - NaCl 0.50000 - O2 1.00000 - - Relative - Element moles - Cl 0.50000 - Na 0.50000 - O 2.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.003e+001 2.648e-002 -Calcite -0.00 -8.48 -8.48 1.000e+001 9.973e+000 -2.685e-002 -Goethite -0.00 -1.00 -1.00 1.000e+001 1.001e+001 1.333e-002 -Gypsum 0.00 -4.58 -4.58 0.000e+000 9.552e-003 9.552e-003 -Pyrite 0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 3.650e-004 3.648e-004 - Ca 1.730e-002 1.730e-002 - Cl 2.501e-002 2.500e-002 - Fe 8.880e-008 8.876e-008 - Na 2.501e-002 2.500e-002 - S 1.712e-002 1.711e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.715 Charge balance - pe = -3.561 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 5121 - Density (g/cm3) = 1.00041 - Volume (L) = 1.00405 - Activity of water = 0.999 - Ionic strength = 7.438e-002 - Mass of water (kg) = 9.995e-001 - Total alkalinity (eq/kg) = 3.619e-004 - Total CO2 (mol/kg) = 3.650e-004 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.203e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.109609e+002 - Total O = 5.554981e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.697e-007 5.248e-007 -6.174 -6.280 -0.106 -3.80 - H+ 2.300e-008 1.926e-008 -7.638 -7.715 -0.077 0.00 - H2O 5.551e+001 9.986e-001 1.744 -0.001 0.000 18.07 -C(-4) 1.532e-014 - CH4 1.532e-014 1.559e-014 -13.815 -13.807 0.007 32.22 -C(4) 3.650e-004 - HCO3- 3.136e-004 2.528e-004 -3.504 -3.597 -0.094 25.09 - CaHCO3+ 2.138e-005 1.736e-005 -4.670 -4.761 -0.090 9.82 - NaHCO3 1.222e-005 1.243e-005 -4.913 -4.906 0.007 19.41 - CO2 1.077e-005 1.096e-005 -4.968 -4.960 0.007 30.26 - CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 -14.60 - CO3-2 1.459e-006 6.154e-007 -5.836 -6.211 -0.375 -3.35 - NaCO3- 6.678e-008 5.381e-008 -7.175 -7.269 -0.094 -0.25 - FeHCO3+ 8.635e-010 6.892e-010 -9.064 -9.162 -0.098 (0) - FeCO3 3.958e-010 4.026e-010 -9.403 -9.395 0.007 (0) -Ca 1.730e-002 - Ca+2 1.268e-002 5.383e-003 -1.897 -2.269 -0.372 -17.52 - CaSO4 4.601e-003 4.680e-003 -2.337 -2.330 0.007 7.50 - CaHCO3+ 2.138e-005 1.736e-005 -4.670 -4.761 -0.090 9.82 - CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.803e-008 4.632e-008 -7.236 -7.334 -0.098 (0) - CaHSO4+ 7.423e-010 5.925e-010 -9.129 -9.227 -0.098 (0) -Cl 2.501e-002 - Cl- 2.501e-002 1.970e-002 -1.602 -1.706 -0.104 18.30 - FeCl+ 9.290e-010 7.415e-010 -9.032 -9.130 -0.098 (0) - FeCl+2 1.032e-024 4.262e-025 -23.986 -24.370 -0.384 (0) - FeCl2+ 4.678e-026 3.750e-026 -25.330 -25.426 -0.096 (0) - FeCl3 7.262e-029 7.387e-029 -28.139 -28.132 0.007 (0) -Fe(2) 8.880e-008 - Fe+2 6.274e-008 2.727e-008 -7.202 -7.564 -0.362 -21.52 - FeSO4 2.331e-008 2.371e-008 -7.632 -7.625 0.007 (0) - FeCl+ 9.290e-010 7.415e-010 -9.032 -9.130 -0.098 (0) - FeHCO3+ 8.635e-010 6.892e-010 -9.064 -9.162 -0.098 (0) - FeOH+ 5.578e-010 4.471e-010 -9.253 -9.350 -0.096 (0) - FeCO3 3.958e-010 4.026e-010 -9.403 -9.395 0.007 (0) - Fe(OH)2 1.940e-013 1.973e-013 -12.712 -12.705 0.007 (0) - FeHSO4+ 3.761e-015 3.002e-015 -14.425 -14.523 -0.098 (0) - Fe(OH)3- 4.743e-016 3.801e-016 -15.324 -15.420 -0.096 (0) - Fe(HS)2 1.425e-018 1.450e-018 -17.846 -17.839 0.007 (0) - Fe(HS)3- 4.832e-026 3.857e-026 -25.316 -25.414 -0.098 (0) -Fe(3) 3.376e-014 - Fe(OH)3 2.704e-014 2.751e-014 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.110e-015 4.118e-015 -14.292 -14.385 -0.094 (0) - Fe(OH)4- 1.614e-015 1.301e-015 -14.792 -14.886 -0.094 (0) - FeOH+2 5.810e-019 2.398e-019 -18.236 -18.620 -0.384 (0) - FeSO4+ 4.792e-023 3.841e-023 -22.320 -22.416 -0.096 (0) - Fe(SO4)2- 5.148e-024 4.109e-024 -23.288 -23.386 -0.098 (0) - Fe+3 3.534e-024 7.164e-025 -23.452 -24.145 -0.693 (0) - FeCl+2 1.032e-024 4.262e-025 -23.986 -24.370 -0.384 (0) - FeCl2+ 4.678e-026 3.750e-026 -25.330 -25.426 -0.096 (0) - FeCl3 7.262e-029 7.387e-029 -28.139 -28.132 0.007 (0) - FeHSO4+2 4.881e-030 1.981e-030 -29.312 -29.703 -0.392 (0) - Fe2(OH)2+4 5.706e-035 1.548e-036 -34.244 -35.810 -1.567 (0) - Fe3(OH)4+5 0.000e+000 0.000e+000 -45.428 -47.876 -2.448 (0) -H(0) 6.823e-012 - H2 3.412e-012 3.471e-012 -11.467 -11.460 0.007 28.61 -Na 2.501e-002 - Na+ 2.440e-002 1.957e-002 -1.613 -1.708 -0.096 -1.14 - NaSO4- 5.953e-004 4.797e-004 -3.225 -3.319 -0.094 19.27 - NaHCO3 1.222e-005 1.243e-005 -4.913 -4.906 0.007 19.41 - NaCO3- 6.678e-008 5.381e-008 -7.175 -7.269 -0.094 -0.25 - NaOH 1.010e-018 1.027e-018 -17.996 -17.988 0.007 (0) -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -69.469 -69.462 0.007 30.40 -S(-2) 3.521e-010 - HS- 3.117e-010 2.443e-010 -9.506 -9.612 -0.106 20.83 - H2S 4.043e-011 4.113e-011 -10.393 -10.386 0.007 37.16 - S-2 3.711e-015 1.532e-015 -14.431 -14.815 -0.384 (0) - Fe(HS)2 1.425e-018 1.450e-018 -17.846 -17.839 0.007 (0) - Fe(HS)3- 4.832e-026 3.857e-026 -25.316 -25.414 -0.098 (0) -S(6) 1.712e-002 - SO4-2 1.193e-002 4.890e-003 -1.923 -2.311 -0.387 14.92 - CaSO4 4.601e-003 4.680e-003 -2.337 -2.330 0.007 7.50 - NaSO4- 5.953e-004 4.797e-004 -3.225 -3.319 -0.094 19.27 - FeSO4 2.331e-008 2.371e-008 -7.632 -7.625 0.007 (0) - HSO4- 1.147e-008 9.156e-009 -7.940 -8.038 -0.098 40.50 - CaHSO4+ 7.423e-010 5.925e-010 -9.129 -9.227 -0.098 (0) - FeHSO4+ 3.761e-015 3.002e-015 -14.425 -14.523 -0.098 (0) - FeSO4+ 4.792e-023 3.841e-023 -22.320 -22.416 -0.096 (0) - Fe(SO4)2- 5.148e-024 4.109e-024 -23.288 -23.386 -0.098 (0) - FeHSO4+2 4.881e-030 1.981e-030 -29.312 -29.703 -0.392 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Anhydrite -0.30 -4.58 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.96 -13.81 -2.84 CH4 - CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.55 -9.46 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -8.36 -11.46 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.34 -17.33 -7.99 H2S - Halite -4.98 -3.41 1.57 NaCl - Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.81 -9.46 -4.65 FeS - Melanterite -7.67 -9.88 -2.21 FeSO4:7H2O - O2(g) -66.57 -69.46 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 - Siderite -2.89 -13.78 -10.89 FeCO3 - Sulfur -6.96 -2.08 4.88 S - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - -------------------------------- -End of Run after 0.693 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex5.sel b/phreeqc3-examples/examples_pc/ex5.sel deleted file mode 100644 index e662eab9..00000000 --- a/phreeqc3-examples/examples_pc/ex5.sel +++ /dev/null @@ -1,8 +0,0 @@ - sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum - 1 i_soln 1 -99 -99 -99 7 4 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 - 1 react 1 -99 0 1 8.274 -4.93645 0.0000e+000 1.0000e+001 -3.1345e-008 1.0000e+001 1.0441e-008 9.9995e+000 -4.9642e-004 9.9995e+000 -4.9023e-004 0.0000e+000 0.0000e+000 -6.1259 - 1 react 1 -99 0 2 8.16564 -4.27974 5.0000e-004 9.9997e+000 -2.6667e-004 1.0000e+001 2.6666e-004 9.9991e+000 -9.3011e-004 1.0000e+001 1.3908e-004 0.0000e+000 0.0000e+000 -2.0134 - 1 react 1 -99 0 3 7.97536 -3.96112 2.5000e-003 9.9987e+000 -1.3333e-003 1.0001e+001 1.3333e-003 9.9971e+000 -2.9392e-003 1.0002e+001 2.3930e-003 0.0000e+000 0.0000e+000 -1.0511 - 1 react 1 -99 0 4 7.87669 -3.80692 5.0001e-003 9.9973e+000 -2.6667e-003 1.0003e+001 2.6666e-003 9.9944e+000 -5.5612e-003 1.0005e+001 5.1032e-003 0.0000e+000 0.0000e+000 -0.6351 - 1 react 1 -99 0 5 7.72112 -3.56821 1.5001e-002 9.9920e+000 -8.0000e-003 1.0008e+001 7.9999e-003 9.9838e+000 -1.6178e-002 1.0016e+001 1.5819e-002 0.0000e+000 0.0000e+000 -0.0132 - 1 react 1 -99 0 6 7.71535 -3.56054 2.5012e-002 9.9867e+000 -1.3333e-002 1.0013e+001 1.3333e-002 9.9732e+000 -2.6847e-002 1.0026e+001 2.6483e-002 9.5521e-003 9.5521e-003 0.0000 diff --git a/phreeqc3-examples/examples_pc/ex6.out b/phreeqc3-examples/examples_pc/ex6.out deleted file mode 100644 index 49f9b9a5..00000000 --- a/phreeqc3-examples/examples_pc/ex6.out +++ /dev/null @@ -1,3814 +0,0 @@ - Input file: ..\examples\ex6 - Output file: ex6.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Simulation 6A.--React to phase boundaries. - SOLUTION 1 PURE WATER - pH 7.0 charge - temp 25.0 - PHASES - Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 8.049 - delta_h -22.792 kcal - Kaolinite - Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - log_k 5.708 - delta_h -35.306 kcal - K-mica - KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+ - log_k 12.970 - delta_h -59.377 kcal - K-feldspar - KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+ - log_k 0.875 - delta_h -12.467 kcal - SELECTED_OUTPUT - file ex6A-B.sel - activities K+ H+ H4SiO4 - si Gibbsite Kaolinite K-mica K-feldspar - equilibrium_phases Gibbsite Kaolinite K-mica K-feldspar - END ------ -TITLE ------ - - Simulation 6A.--React to phase boundaries. - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. PURE WATER - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 6.997 Charge balance - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.006e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.040e-017 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.040e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 2 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.006e-007 1.006e-007 -6.997 -6.997 -0.000 -4.14 - H+ 1.006e-007 1.006e-007 -6.997 -6.997 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -H(0) 1.433e-025 - H2 7.166e-026 7.166e-026 -25.145 -25.145 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.090 -42.090 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.04 -25.14 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -39.20 -42.09 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to - reach gibbsite saturation. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 KAlSi3O8 10.0 - Kaolinite 0.0 0.0 - K-mica 0.0 0.0 - K-feldspar 0.0 0.0 - USER_GRAPH 1 Simulation 6 - -headings 6A--Intersections - -chart_title "K-Feldspar Reaction Path" - -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])" - -axis_scale x_axis -8.0 0.0 1 1 - -axis_scale y_axis -1.0 8.0 1 1 - 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, symbol = Circle, symbol_size = 10 - END ------ -TITLE ------ - - Simulation 6A1.--Find amount of K-feldspar dissolved to - reach gibbsite saturation. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.658e-008 -K-feldspar -14.69 -13.82 0.88 0.000e+000 0 0.000e+000 -K-mica -10.69 2.28 12.97 0.000e+000 0 0.000e+000 -Kaolinite -3.81 1.90 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.658e-008 2.658e-008 - K 2.658e-008 2.658e-008 - Si 7.974e-008 7.974e-008 - -----------------------------Description of solution---------------------------- - - pH = 7.004 Charge balance - pe = 10.368 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.267e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.063e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.065e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.021e-007 1.021e-007 -6.991 -6.991 -0.000 -4.14 - H+ 9.919e-008 9.915e-008 -7.004 -7.004 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.658e-008 - Al(OH)4- 2.442e-008 2.441e-008 -7.612 -7.612 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.645e-010 8.641e-010 -9.063 -9.063 -0.000 (0) - AlOH+2 1.095e-011 1.093e-011 -10.961 -10.961 -0.001 -27.81 - Al+3 1.095e-013 1.091e-013 -12.960 -12.962 -0.002 -44.55 -H(0) 2.553e-038 - H2 1.276e-038 1.276e-038 -37.894 -37.894 0.000 28.61 -K 2.658e-008 - K+ 2.658e-008 2.657e-008 -7.575 -7.576 -0.000 8.98 -O(0) 5.119e-017 - O2 2.559e-017 2.559e-017 -16.592 -16.592 0.000 30.40 -Si 7.974e-008 - H4SiO4 7.962e-008 7.962e-008 -7.099 -7.099 0.000 52.08 - H3SiO4- 1.184e-010 1.184e-010 -9.926 -9.927 -0.000 27.94 - H2SiO4-2 8.136e-017 8.123e-017 -16.090 -16.090 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -3.55 -7.10 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -14.69 -13.82 0.88 KAlSi3O8 - K-mica -10.69 2.28 12.97 KAl3Si3O10(OH)2 - Kaolinite -3.81 1.90 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz -3.12 -7.10 -3.98 SiO2 - SiO2(a) -4.39 -7.10 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to - reach kaolinite saturation. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 0.0 - Kaolinite 0.0 KAlSi3O8 10.0 - K-mica 0.0 0.0 - K-feldspar 0.0 0.0 - END ------ -TITLE ------ - - Simulation 6A2.--Find amount of K-feldspar dissolved to - reach kaolinite saturation. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 1.785e-006 1.785e-006 -K-feldspar -5.86 -4.99 0.88 0.000e+000 0 0.000e+000 -K-mica -1.86 11.11 12.97 0.000e+000 0 0.000e+000 -Kaolinite 0.00 5.71 5.71 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.178e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.935e-007 3.935e-007 - K 2.178e-006 2.178e-006 - Si 6.535e-006 6.535e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.209 Charge balance - pe = 9.163 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.185e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.359e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.044e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 - Total H = 1.110124e+002 - Total O = 5.550623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.640e-006 1.637e-006 -5.785 -5.786 -0.001 -4.14 - H+ 6.193e-009 6.182e-009 -8.208 -8.209 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.935e-007 - Al(OH)4- 3.921e-007 3.915e-007 -6.407 -6.407 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.397e-011 5.388e-011 -10.268 -10.269 -0.001 (0) - AlOH+2 4.280e-014 4.250e-014 -13.369 -13.372 -0.003 -27.80 - Al+3 2.687e-017 2.645e-017 -16.571 -16.578 -0.007 -44.54 -H(0) 2.557e-038 - H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 -K 2.178e-006 - K+ 2.178e-006 2.175e-006 -5.662 -5.663 -0.001 8.98 -O(0) 5.099e-017 - O2 2.550e-017 2.550e-017 -16.594 -16.594 0.000 30.40 -Si 6.535e-006 - H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 1.525e-007 1.522e-007 -6.817 -6.818 -0.001 27.95 - H2SiO4-2 1.687e-012 1.675e-012 -11.773 -11.776 -0.003 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -5.86 -4.99 0.88 KAlSi3O8 - K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to - reach K-mica saturation. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 0.0 - Kaolinite 0.0 0.0 - K-mica 0.0 KAlSi3O8 10.0 - K-feldspar 0.0 0.0 - END ------ -TITLE ------ - - Simulation 6A3.--Find amount of K-feldspar dissolved to - reach K-mica saturation. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.73 7.32 8.05 0.000e+000 0 0.000e+000 -K-feldspar -2.54 -1.67 0.88 0.000e+000 0 0.000e+000 -K-mica -0.00 12.97 12.97 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.010e-005 -Kaolinite -0.00 5.71 5.71 0.000e+000 9.760e-006 9.760e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.799e-007 5.799e-007 - K 2.010e-005 2.010e-005 - Si 4.078e-005 4.078e-005 - -----------------------------Description of solution---------------------------- - - pH = 9.107 Charge balance - pe = 8.265 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 4 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.010e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.184e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.180e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110124e+002 - Total O = 5.550629e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.302e-005 1.295e-005 -4.885 -4.888 -0.002 -4.13 - H+ 7.856e-010 7.815e-010 -9.105 -9.107 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.799e-007 - Al(OH)4- 5.796e-007 5.766e-007 -6.237 -6.239 -0.002 (0) - Al(OH)3 2.391e-010 2.391e-010 -9.621 -9.621 0.000 (0) - Al(OH)2+ 1.275e-012 1.268e-012 -11.895 -11.897 -0.002 (0) - AlOH+2 1.291e-016 1.265e-016 -15.889 -15.898 -0.009 -27.79 - Al+3 1.043e-020 9.949e-021 -19.982 -20.002 -0.020 -44.52 -H(0) 2.557e-038 - H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 -K 2.010e-005 - K+ 2.010e-005 2.000e-005 -4.697 -4.699 -0.002 8.98 -O(0) 5.100e-017 - O2 2.550e-017 2.550e-017 -16.593 -16.593 0.000 30.40 -Si 4.078e-005 - H4SiO4 3.428e-005 3.428e-005 -4.465 -4.465 0.000 52.08 - H3SiO4- 6.501e-006 6.468e-006 -5.187 -5.189 -0.002 27.95 - H2SiO4-2 5.748e-010 5.629e-010 -9.240 -9.250 -0.009 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 - Chalcedony -0.91 -4.46 -3.55 SiO2 - Gibbsite -0.73 7.32 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.54 -1.67 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz -0.48 -4.46 -3.98 SiO2 - SiO2(a) -1.75 -4.46 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to - reach K-feldspar saturation. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 0.0 - Kaolinite 0.0 0.0 - K-mica 0.0 0.0 - K-feldspar 0.0 KAlSi3O8 10.0 - END ------ -TITLE ------ - - Simulation 6A4.--Find amount of K-feldspar dissolved to - reach K-feldspar saturation. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 -K-feldspar 0.00 0.88 0.88 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -1.909e-004 -K-mica 0.00 12.97 12.97 0.000e+000 6.362e-005 6.362e-005 -Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.973e-008 5.973e-008 - K 1.273e-004 1.273e-004 - Si 3.819e-004 3.819e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.388 Charge balance - pe = 7.984 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 14 - Density (g/cm3) = 0.99707 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.273e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.275e-004 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 1.290e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 15 - Total H = 1.110123e+002 - Total O = 5.550698e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 - H+ 4.144e-010 4.092e-010 -9.383 -9.388 -0.006 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.973e-008 - Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) - Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.600e-014 3.554e-014 -13.444 -13.449 -0.006 (0) - AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 - Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 -H(0) 2.557e-038 - H2 1.278e-038 1.278e-038 -37.893 -37.893 0.000 28.61 -K 1.273e-004 - K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 -O(0) 5.101e-017 - O2 2.551e-017 2.551e-017 -16.593 -16.593 0.000 30.40 -Si 3.819e-004 - H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 - H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 - H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony -0.00 -3.55 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz 0.43 -3.55 -3.98 SiO2 - SiO2(a) -0.84 -3.55 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - - TITLE Simulation 6A5.--Find point with kaolinite present, - but no gibbsite. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 KAlSi3O8 10.0 - Kaolinite 0.0 1.0 - END ------ -TITLE ------ - - Simulation 6A5.--Find point with kaolinite present, - but no gibbsite. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.025e-006 -Kaolinite -0.00 5.71 5.71 1.000e+000 1.000e+000 1.240e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.450e-007 5.450e-007 - K 3.025e-006 3.025e-006 - Si 6.594e-006 6.594e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.351 Charge balance - pe = 9.021 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 3.029e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.660e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.602e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 - Total H = 1.110124e+002 - Total O = 5.550623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.274e-006 2.269e-006 -5.643 -5.644 -0.001 -4.14 - H+ 4.469e-009 4.460e-009 -8.350 -8.351 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.450e-007 - Al(OH)4- 5.437e-007 5.426e-007 -6.265 -6.266 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 3.895e-011 3.887e-011 -10.409 -10.410 -0.001 (0) - AlOH+2 2.230e-014 2.212e-014 -13.652 -13.655 -0.004 -27.80 - Al+3 1.012e-017 9.934e-018 -16.995 -17.003 -0.008 -44.54 -H(0) 2.557e-038 - H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 -K 3.025e-006 - K+ 3.025e-006 3.018e-006 -5.519 -5.520 -0.001 8.98 -O(0) 5.099e-017 - O2 2.549e-017 2.549e-017 -16.594 -16.594 0.000 30.40 -Si 6.594e-006 - H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 2.114e-007 2.110e-007 -6.675 -6.676 -0.001 27.95 - H2SiO4-2 3.244e-012 3.218e-012 -11.489 -11.492 -0.004 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -5.58 -4.71 0.88 KAlSi3O8 - K-mica -1.58 11.39 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 7. ------------------------------------- - - TITLE Simulation 6A6.--Find point with K-mica present, - but no kaolinite - USE solution 1 - EQUILIBRIUM_PHASES 1 - Kaolinite 0.0 KAlSi3O8 10.0 - K-mica 0.0 1.0 - END ------ -TITLE ------ - - Simulation 6A6.--Find point with K-mica present, - but no kaolinite - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -K-mica -0.00 12.97 12.97 1.000e+000 1.000e+000 1.083e-005 -Kaolinite -0.00 5.71 5.71 - KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.281e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.235e-007 3.235e-007 - K 2.198e-005 2.198e-005 - Si 6.595e-005 6.595e-005 - -----------------------------Description of solution---------------------------- - - pH = 9.068 Charge balance - pe = -3.259 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.199e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.295e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.401e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 - Total H = 1.110124e+002 - Total O = 5.550635e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.191e-005 1.184e-005 -4.924 -4.926 -0.002 -4.13 - H+ 8.592e-010 8.545e-010 -9.066 -9.068 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.235e-007 - Al(OH)4- 3.234e-007 3.216e-007 -6.490 -6.493 -0.002 (0) - Al(OH)3 1.458e-010 1.458e-010 -9.836 -9.836 0.000 (0) - Al(OH)2+ 8.504e-013 8.458e-013 -12.070 -12.073 -0.002 (0) - AlOH+2 9.425e-017 9.222e-017 -16.026 -16.035 -0.009 -27.79 - Al+3 8.331e-021 7.933e-021 -20.079 -20.101 -0.021 -44.52 -H(0) 3.401e-015 - H2 1.701e-015 1.701e-015 -14.769 -14.769 0.000 28.61 -K 2.198e-005 - K+ 2.198e-005 2.186e-005 -4.658 -4.660 -0.002 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.841 -62.841 0.000 30.40 -Si 6.595e-005 - H4SiO4 5.620e-005 5.620e-005 -4.250 -4.250 0.000 52.08 - H3SiO4- 9.751e-006 9.697e-006 -5.011 -5.013 -0.002 27.95 - H2SiO4-2 7.890e-010 7.719e-010 -9.103 -9.112 -0.009 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.70 7.10 10.80 Al(OH)3 - Chalcedony -0.70 -4.25 -3.55 SiO2 - Gibbsite -0.94 7.10 8.05 Al(OH)3 - H2(g) -11.67 -14.77 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.11 -1.24 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -59.95 -62.84 -2.89 O2 - Quartz -0.27 -4.25 -3.98 SiO2 - SiO2(a) -1.54 -4.25 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 8. ------------------------------------- - - TITLE Simulation 6B.--Path between phase boundaries. - USE solution 1 - EQUILIBRIUM_PHASES 1 - Kaolinite 0.0 0.0 - Gibbsite 0.0 0.0 - K-mica 0.0 0.0 - K-feldspar 0.0 0.0 - REACTION 1 - K-feldspar 1.0 - 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 - 8.0 16.0 32.0 64.0 100 200 umol - USER_GRAPH - -headings 6B--Increments - 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, symbol = XCross, symbol_size = 7 - END ------ -TITLE ------ - - Simulation 6B.--Path between phase boundaries. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e-008 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 1.200e-008 1.200e-008 -K-feldspar -13.96 -13.08 0.88 0.000e+000 0 0.000e+000 -K-mica -9.96 3.01 12.97 0.000e+000 0 0.000e+000 -Kaolinite -3.45 2.25 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.800e-008 2.800e-008 - K 4.000e-008 4.000e-008 - Si 1.200e-007 1.200e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.029 Charge balance - pe = -1.250 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.344e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.240e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.040e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.083e-007 1.082e-007 -6.965 -6.966 -0.000 -4.14 - H+ 9.354e-008 9.350e-008 -7.029 -7.029 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.800e-008 - Al(OH)4- 2.589e-008 2.588e-008 -7.587 -7.587 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.152e-010 8.149e-010 -9.089 -9.089 -0.000 (0) - AlOH+2 9.738e-012 9.722e-012 -11.012 -11.012 -0.001 -27.81 - Al+3 9.187e-014 9.151e-014 -13.037 -13.039 -0.002 -44.55 -H(0) 3.920e-015 - H2 1.960e-015 1.960e-015 -14.708 -14.708 0.000 28.61 -K 4.000e-008 - K+ 4.000e-008 3.998e-008 -7.398 -7.398 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.965 -62.965 0.000 30.40 -Si 1.200e-007 - H4SiO4 1.198e-007 1.198e-007 -6.922 -6.922 0.000 52.08 - H3SiO4- 1.890e-010 1.889e-010 -9.723 -9.724 -0.000 27.94 - H2SiO4-2 1.377e-016 1.374e-016 -15.861 -15.862 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -3.37 -6.92 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.61 -14.71 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -13.96 -13.08 0.88 KAlSi3O8 - K-mica -9.96 3.01 12.97 KAl3Si3O10(OH)2 - Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 - O2(g) -60.07 -62.96 -2.89 O2 - Quartz -2.94 -6.92 -3.98 SiO2 - SiO2(a) -4.21 -6.92 -2.71 SiO2 - - -Reaction step 2. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 8.000e-008 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 4.731e-008 4.731e-008 -K-feldspar -12.68 -11.81 0.88 0.000e+000 0 0.000e+000 -K-mica -8.68 4.29 12.97 0.000e+000 0 0.000e+000 -Kaolinite -2.85 2.86 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.269e-008 3.269e-008 - K 8.000e-008 8.000e-008 - Si 2.400e-007 2.400e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.103 Charge balance - pe = 10.720 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.596e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.781e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.040e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.284e-007 1.284e-007 -6.891 -6.892 -0.000 -4.14 - H+ 7.888e-008 7.885e-008 -7.103 -7.103 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.269e-008 - Al(OH)4- 3.071e-008 3.069e-008 -7.513 -7.513 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 6.875e-010 6.872e-010 -9.163 -9.163 -0.000 (0) - AlOH+2 6.926e-012 6.913e-012 -11.160 -11.160 -0.001 -27.81 - Al+3 5.511e-014 5.487e-014 -13.259 -13.261 -0.002 -44.55 -H(0) 3.203e-039 - H2 1.602e-039 1.602e-039 -38.795 -38.795 0.000 28.61 -K 8.000e-008 - K+ 8.000e-008 7.996e-008 -7.097 -7.097 -0.000 8.98 -O(0) 3.251e-015 - O2 1.625e-015 1.625e-015 -14.789 -14.789 0.000 30.40 -Si 2.400e-007 - H4SiO4 2.396e-007 2.396e-007 -6.621 -6.621 0.000 52.08 - H3SiO4- 4.482e-010 4.480e-010 -9.349 -9.349 -0.000 27.94 - H2SiO4-2 3.872e-016 3.865e-016 -15.412 -15.413 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -3.07 -6.62 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.69 -38.80 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -12.68 -11.81 0.88 KAlSi3O8 - K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 - Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 - O2(g) -11.90 -14.79 -2.89 O2 - Quartz -2.64 -6.62 -3.98 SiO2 - SiO2(a) -3.91 -6.62 -2.71 SiO2 - - -Reaction step 3. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.600e-007 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 0.000e+000 1.163e-007 1.163e-007 -K-feldspar -11.34 -10.47 0.88 0.000e+000 0 0.000e+000 -K-mica -7.34 5.63 12.97 0.000e+000 0 0.000e+000 -Kaolinite -2.25 3.46 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 4.369e-008 4.369e-008 - K 1.600e-007 1.600e-007 - Si 4.800e-007 4.800e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.238 Charge balance - pe = -1.232 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.183e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.911e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.121e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.752e-007 1.751e-007 -6.756 -6.757 -0.000 -4.14 - H+ 5.783e-008 5.780e-008 -7.238 -7.238 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 4.369e-008 - Al(OH)4- 4.190e-008 4.187e-008 -7.378 -7.378 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.040e-010 5.037e-010 -9.298 -9.298 -0.000 (0) - AlOH+2 3.723e-012 3.714e-012 -11.429 -11.430 -0.001 -27.81 - Al+3 2.172e-014 2.161e-014 -13.663 -13.665 -0.002 -44.55 -H(0) 1.378e-015 - H2 6.889e-016 6.889e-016 -15.162 -15.162 0.000 28.61 -K 1.600e-007 - K+ 1.600e-007 1.599e-007 -6.796 -6.796 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.056 -62.056 0.000 30.40 -Si 4.800e-007 - H4SiO4 4.788e-007 4.788e-007 -6.320 -6.320 0.000 52.08 - H3SiO4- 1.222e-009 1.221e-009 -8.913 -8.913 -0.000 27.94 - H2SiO4-2 1.441e-015 1.438e-015 -14.841 -14.842 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.77 -6.32 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -12.06 -15.16 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -11.34 -10.47 0.88 KAlSi3O8 - K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 - Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 - O2(g) -59.16 -62.06 -2.89 O2 - Quartz -2.34 -6.32 -3.98 SiO2 - SiO2(a) -3.61 -6.32 -2.71 SiO2 - - -Reaction step 4. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.200e-007 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 0.000e+000 2.505e-007 2.505e-007 -K-feldspar -9.93 -9.06 0.88 0.000e+000 0 0.000e+000 -K-mica -5.93 7.04 12.97 0.000e+000 0 0.000e+000 -Kaolinite -1.65 4.06 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 6.953e-008 6.953e-008 - K 3.200e-007 3.200e-007 - Si 9.600e-007 9.600e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.448 Charge balance - pe = -1.590 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 3.560e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.286e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.042e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.841e-007 2.839e-007 -6.547 -6.547 -0.000 -4.14 - H+ 3.568e-008 3.565e-008 -7.448 -7.448 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 6.953e-008 - Al(OH)4- 6.793e-008 6.788e-008 -7.168 -7.168 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 3.109e-010 3.107e-010 -9.507 -9.508 -0.000 (0) - AlOH+2 1.417e-012 1.413e-012 -11.849 -11.850 -0.001 -27.81 - Al+3 5.105e-015 5.073e-015 -14.292 -14.295 -0.003 -44.55 -H(0) 2.725e-015 - H2 1.363e-015 1.363e-015 -14.866 -14.866 0.000 28.61 -K 3.200e-007 - K+ 3.200e-007 3.198e-007 -6.495 -6.495 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.649 -62.649 0.000 30.40 -Si 9.600e-007 - H4SiO4 9.560e-007 9.560e-007 -6.020 -6.020 0.000 52.08 - H3SiO4- 3.957e-009 3.954e-009 -8.403 -8.403 -0.000 27.94 - H2SiO4-2 7.565e-015 7.544e-015 -14.121 -14.122 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.47 -6.02 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -11.76 -14.87 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -9.93 -9.06 0.88 KAlSi3O8 - K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 - Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 - O2(g) -59.76 -62.65 -2.89 O2 - Quartz -2.04 -6.02 -3.98 SiO2 - SiO2(a) -3.31 -6.02 -2.71 SiO2 - - -Reaction step 5. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 6.400e-007 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 5.140e-007 5.140e-007 -K-feldspar -8.47 -7.59 0.88 0.000e+000 0 0.000e+000 -K-mica -4.47 8.50 12.97 0.000e+000 0 0.000e+000 -Kaolinite -1.05 4.66 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.260e-007 1.260e-007 - K 6.400e-007 6.400e-007 - Si 1.920e-006 1.920e-006 - -----------------------------Description of solution---------------------------- - - pH = 7.711 Charge balance - pe = -2.002 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 6.596e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.018e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.374e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 5.207e-007 5.202e-007 -6.283 -6.284 -0.000 -4.14 - H+ 1.948e-008 1.946e-008 -7.711 -7.711 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.260e-007 - Al(OH)4- 1.245e-007 1.244e-007 -6.905 -6.905 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 1.697e-010 1.696e-010 -9.770 -9.771 -0.000 (0) - AlOH+2 4.226e-013 4.210e-013 -12.374 -12.376 -0.002 -27.81 - Al+3 8.317e-016 8.246e-016 -15.080 -15.084 -0.004 -44.55 -H(0) 5.420e-015 - H2 2.710e-015 2.710e-015 -14.567 -14.567 0.000 28.61 -K 6.400e-007 - K+ 6.400e-007 6.394e-007 -6.194 -6.194 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.246 -63.246 0.000 30.40 -Si 1.920e-006 - H4SiO4 1.906e-006 1.906e-006 -5.720 -5.720 0.000 52.08 - H3SiO4- 1.445e-008 1.444e-008 -7.840 -7.840 -0.000 27.94 - H2SiO4-2 5.068e-014 5.048e-014 -13.295 -13.297 -0.002 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.17 -5.72 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -11.47 -14.57 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -8.47 -7.59 0.88 KAlSi3O8 - K-mica -4.47 8.50 12.97 KAl3Si3O10(OH)2 - Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 - O2(g) -60.35 -63.25 -2.89 O2 - Quartz -1.74 -5.72 -3.98 SiO2 - SiO2(a) -3.01 -5.72 -2.71 SiO2 - - -Reaction step 6. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e-006 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite 0.00 8.05 8.05 0.000e+000 8.097e-007 8.097e-007 -K-feldspar -7.52 -6.64 0.88 0.000e+000 0 0.000e+000 -K-mica -3.52 9.45 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.67 5.04 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.903e-007 1.903e-007 - K 1.000e-006 1.000e-006 - Si 3.000e-006 3.000e-006 - -----------------------------Description of solution---------------------------- - - pH = 7.892 Charge balance - pe = 9.814 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.013e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.571e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.791e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.899e-007 7.890e-007 -6.102 -6.103 -0.001 -4.14 - H+ 1.284e-008 1.283e-008 -7.891 -7.892 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.903e-007 - Al(OH)4- 1.889e-007 1.887e-007 -6.724 -6.724 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 1.119e-010 1.118e-010 -9.951 -9.952 -0.001 (0) - AlOH+2 1.839e-013 1.830e-013 -12.736 -12.738 -0.002 -27.81 - Al+3 2.388e-016 2.363e-016 -15.622 -15.626 -0.005 -44.55 -H(0) 5.499e-039 - H2 2.749e-039 2.749e-039 -38.561 -38.561 0.000 28.61 -K 1.000e-006 - K+ 1.000e-006 9.988e-007 -6.000 -6.001 -0.001 8.98 -O(0) 1.103e-015 - O2 5.515e-016 5.515e-016 -15.258 -15.258 0.000 30.40 -Si 3.000e-006 - H4SiO4 2.966e-006 2.966e-006 -5.528 -5.528 0.000 52.08 - H3SiO4- 3.413e-008 3.409e-008 -7.467 -7.467 -0.001 27.94 - H2SiO4-2 1.816e-013 1.808e-013 -12.741 -12.743 -0.002 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.98 -5.53 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.46 -38.56 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -7.52 -6.64 0.88 KAlSi3O8 - K-mica -3.52 9.45 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4 - O2(g) -12.37 -15.26 -2.89 O2 - Quartz -1.55 -5.53 -3.98 SiO2 - SiO2(a) -2.82 -5.53 -2.71 SiO2 - - -Reaction step 7. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 2.000e-006 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 0.000e+000 1.636e-006 1.636e-006 -K-feldspar -6.05 -5.17 0.88 0.000e+000 0 0.000e+000 -K-mica -2.04 10.93 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.07 5.64 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.636e-007 3.636e-007 - K 2.000e-006 2.000e-006 - Si 6.000e-006 6.000e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.174 Charge balance - pe = 9.607 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.007e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.091e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.567e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+002 - Total O = 5.550623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.515e-006 1.512e-006 -5.820 -5.820 -0.001 -4.14 - H+ 6.703e-009 6.692e-009 -8.174 -8.174 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.636e-007 - Al(OH)4- 3.622e-007 3.616e-007 -6.441 -6.442 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.842e-011 5.832e-011 -10.233 -10.234 -0.001 (0) - AlOH+2 5.013e-014 4.980e-014 -13.300 -13.303 -0.003 -27.80 - Al+3 3.406e-017 3.355e-017 -16.468 -16.474 -0.006 -44.54 -H(0) 3.875e-039 - H2 1.937e-039 1.937e-039 -38.713 -38.713 0.000 28.61 -K 2.000e-006 - K+ 2.000e-006 1.997e-006 -5.699 -5.700 -0.001 8.98 -O(0) 2.221e-015 - O2 1.111e-015 1.111e-015 -14.954 -14.954 0.000 30.40 -Si 6.000e-006 - H4SiO4 5.870e-006 5.870e-006 -5.231 -5.231 0.000 52.08 - H3SiO4- 1.296e-007 1.293e-007 -6.888 -6.888 -0.001 27.95 - H2SiO4-2 1.323e-012 1.315e-012 -11.878 -11.881 -0.003 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.68 -5.23 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -35.61 -38.71 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -6.05 -5.17 0.88 KAlSi3O8 - K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 - O2(g) -12.06 -14.95 -2.89 O2 - Quartz -1.25 -5.23 -3.98 SiO2 - SiO2(a) -2.52 -5.23 -2.71 SiO2 - - -Reaction step 8. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 4.000e-006 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.11 7.94 8.05 0.000e+000 0 0.000e+000 -K-feldspar -5.11 -4.24 0.88 0.000e+000 0 0.000e+000 -K-mica -1.33 11.64 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.00 5.71 5.71 0.000e+000 1.714e-006 1.714e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.714e-007 5.714e-007 - K 4.000e-006 4.000e-006 - Si 8.571e-006 8.571e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.480 Charge balance - pe = -2.767 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 4.003e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.714e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.400e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+002 - Total O = 5.550623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 3.066e-006 3.059e-006 -5.513 -5.514 -0.001 -4.14 - H+ 3.316e-009 3.309e-009 -8.479 -8.480 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.714e-007 - Al(OH)4- 5.704e-007 5.690e-007 -6.244 -6.245 -0.001 (0) - Al(OH)3 9.989e-010 9.989e-010 -9.000 -9.000 0.000 (0) - Al(OH)2+ 2.248e-011 2.243e-011 -10.648 -10.649 -0.001 (0) - AlOH+2 9.558e-015 9.469e-015 -14.020 -14.024 -0.004 -27.80 - Al+3 3.221e-018 3.154e-018 -17.492 -17.501 -0.009 -44.54 -H(0) 5.295e-015 - H2 2.648e-015 2.648e-015 -14.577 -14.577 0.000 28.61 -K 4.000e-006 - K+ 4.000e-006 3.991e-006 -5.398 -5.399 -0.001 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.226 -63.226 0.000 30.40 -Si 8.571e-006 - H4SiO4 8.205e-006 8.205e-006 -5.086 -5.086 0.000 52.08 - H3SiO4- 3.665e-007 3.657e-007 -6.436 -6.437 -0.001 27.95 - H2SiO4-2 7.589e-012 7.518e-012 -11.120 -11.124 -0.004 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 - Chalcedony -1.53 -5.09 -3.55 SiO2 - Gibbsite -0.11 7.94 8.05 Al(OH)3 - H2(g) -11.48 -14.58 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -5.11 -4.24 0.88 KAlSi3O8 - K-mica -1.33 11.64 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.33 -63.23 -2.89 O2 - Quartz -1.11 -5.09 -3.98 SiO2 - SiO2(a) -2.37 -5.09 -2.71 SiO2 - - -Reaction step 9. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 8.000e-006 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.38 7.67 8.05 0.000e+000 0 0.000e+000 -K-feldspar -3.98 -3.10 0.88 0.000e+000 0 0.000e+000 -K-mica -0.73 12.24 12.97 0.000e+000 0 0.000e+000 -Kaolinite 0.00 5.71 5.71 0.000e+000 3.697e-006 3.697e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 6.057e-007 6.057e-007 - K 8.000e-006 8.000e-006 - Si 1.661e-005 1.661e-005 - -----------------------------Description of solution---------------------------- - - pH = 8.775 Charge balance - pe = 8.985 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 8.002e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.817e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.043e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.110124e+002 - Total O = 5.550625e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 6.051e-006 6.031e-006 -5.218 -5.220 -0.001 -4.14 - H+ 1.684e-009 1.678e-009 -8.774 -8.775 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 6.057e-007 - Al(OH)4- 6.052e-007 6.032e-007 -6.218 -6.220 -0.001 (0) - Al(OH)3 5.371e-010 5.371e-010 -9.270 -9.270 0.000 (0) - Al(OH)2+ 6.137e-012 6.117e-012 -11.212 -11.213 -0.001 (0) - AlOH+2 1.327e-015 1.310e-015 -14.877 -14.883 -0.006 -27.80 - Al+3 2.280e-019 2.213e-019 -18.642 -18.655 -0.013 -44.53 -H(0) 4.275e-039 - H2 2.137e-039 2.137e-039 -38.670 -38.670 0.000 28.61 -K 8.000e-006 - K+ 8.000e-006 7.974e-006 -5.097 -5.098 -0.001 8.98 -O(0) 1.825e-015 - O2 9.126e-016 9.126e-016 -15.040 -15.040 0.000 30.40 -Si 1.661e-005 - H4SiO4 1.526e-005 1.526e-005 -4.816 -4.816 0.000 52.08 - H3SiO4- 1.345e-006 1.341e-006 -5.871 -5.873 -0.001 27.95 - H2SiO4-2 5.507e-011 5.435e-011 -10.259 -10.265 -0.006 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 - Chalcedony -1.27 -4.82 -3.55 SiO2 - Gibbsite -0.38 7.67 8.05 Al(OH)3 - H2(g) -35.57 -38.67 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -3.98 -3.10 0.88 KAlSi3O8 - K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -12.15 -15.04 -2.89 O2 - Quartz -0.84 -4.82 -3.98 SiO2 - SiO2(a) -2.10 -4.82 -2.71 SiO2 - - -Reaction step 10. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.600e-005 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.64 7.41 8.05 0.000e+000 0 0.000e+000 -K-feldspar -2.89 -2.01 0.88 0.000e+000 0 0.000e+000 -K-mica -0.17 12.80 12.97 0.000e+000 0 0.000e+000 -Kaolinite 0.00 5.71 5.71 0.000e+000 7.703e-006 7.703e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.936e-007 5.936e-007 - K 1.600e-005 1.600e-005 - Si 3.259e-005 3.259e-005 - -----------------------------Description of solution---------------------------- - - pH = 9.031 Charge balance - pe = -3.375 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.600e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.778e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.041e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.110124e+002 - Total O = 5.550628e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.093e-005 1.088e-005 -4.961 -4.963 -0.002 -4.13 - H+ 9.347e-010 9.304e-010 -9.029 -9.031 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.936e-007 - Al(OH)4- 5.933e-007 5.905e-007 -6.227 -6.229 -0.002 (0) - Al(OH)3 2.915e-010 2.915e-010 -9.535 -9.535 0.000 (0) - Al(OH)2+ 1.849e-012 1.841e-012 -11.733 -11.735 -0.002 (0) - AlOH+2 2.226e-016 2.185e-016 -15.652 -15.661 -0.008 -27.79 - Al+3 2.134e-020 2.046e-020 -19.671 -19.689 -0.018 -44.52 -H(0) 6.880e-015 - H2 3.440e-015 3.440e-015 -14.463 -14.463 0.000 28.61 -K 1.600e-005 - K+ 1.600e-005 1.593e-005 -4.796 -4.798 -0.002 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.453 -63.453 0.000 30.40 -Si 3.259e-005 - H4SiO4 2.812e-005 2.812e-005 -4.551 -4.551 0.000 52.08 - H3SiO4- 4.477e-006 4.456e-006 -5.349 -5.351 -0.002 27.95 - H2SiO4-2 3.319e-010 3.258e-010 -9.479 -9.487 -0.008 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.39 7.41 10.80 Al(OH)3 - Chalcedony -1.00 -4.55 -3.55 SiO2 - Gibbsite -0.64 7.41 8.05 Al(OH)3 - H2(g) -11.36 -14.46 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.89 -2.01 0.88 KAlSi3O8 - K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 - Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.56 -63.45 -2.89 O2 - Quartz -0.57 -4.55 -3.98 SiO2 - SiO2(a) -1.84 -4.55 -2.71 SiO2 - - -Reaction step 11. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 3.200e-005 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.93 7.12 8.05 0.000e+000 0 0.000e+000 -K-feldspar -2.14 -1.26 0.88 0.000e+000 0 0.000e+000 -K-mica 0.00 12.97 12.97 0.000e+000 1.014e-005 1.014e-005 -Kaolinite -0.00 5.71 5.71 0.000e+000 6.295e-007 6.295e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 3.338e-007 3.338e-007 - K 2.186e-005 2.186e-005 - Si 6.433e-005 6.433e-005 - -----------------------------Description of solution---------------------------- - - pH = 9.071 Charge balance - pe = 8.470 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 3 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.187e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.287e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 8.617e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110124e+002 - Total O = 5.550635e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.197e-005 1.191e-005 -4.922 -4.924 -0.002 -4.13 - H+ 8.545e-010 8.499e-010 -9.068 -9.071 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 3.338e-007 - Al(OH)4- 3.336e-007 3.318e-007 -6.477 -6.479 -0.002 (0) - Al(OH)3 1.496e-010 1.496e-010 -9.825 -9.825 0.000 (0) - Al(OH)2+ 8.678e-013 8.630e-013 -12.062 -12.064 -0.002 (0) - AlOH+2 9.565e-017 9.359e-017 -16.019 -16.029 -0.009 -27.79 - Al+3 8.407e-021 8.007e-021 -20.075 -20.097 -0.021 -44.52 -H(0) 1.177e-038 - H2 5.884e-039 5.884e-039 -38.230 -38.230 0.000 28.61 -K 2.186e-005 - K+ 2.186e-005 2.175e-005 -4.660 -4.663 -0.002 8.98 -O(0) 2.408e-016 - O2 1.204e-016 1.204e-016 -15.919 -15.919 0.000 30.40 -Si 6.433e-005 - H4SiO4 5.478e-005 5.478e-005 -4.261 -4.261 0.000 52.08 - H3SiO4- 9.556e-006 9.504e-006 -5.020 -5.022 -0.002 27.95 - H2SiO4-2 7.774e-010 7.606e-010 -9.109 -9.119 -0.009 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 - Chalcedony -0.71 -4.26 -3.55 SiO2 - Gibbsite -0.93 7.12 8.05 Al(OH)3 - H2(g) -35.13 -38.23 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -2.14 -1.26 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -13.03 -15.92 -2.89 O2 - Quartz -0.28 -4.26 -3.98 SiO2 - SiO2(a) -1.55 -4.26 -2.71 SiO2 - - -Reaction step 12. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 6.400e-005 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -1.35 6.70 8.05 0.000e+000 0 0.000e+000 -K-feldspar -1.30 -0.42 0.88 0.000e+000 0 0.000e+000 -K-mica 0.00 12.97 12.97 0.000e+000 2.127e-005 2.127e-005 -Kaolinite -0.29 5.41 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.804e-007 1.804e-007 - K 4.273e-005 4.273e-005 - Si 1.282e-004 1.282e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.223 Charge balance - pe = 8.396 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 6 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 4.273e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.327e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.748e-014 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.550647e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.704e-005 1.692e-005 -4.768 -4.772 -0.003 -4.13 - H+ 6.029e-010 5.984e-010 -9.220 -9.223 -0.003 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.804e-007 - Al(OH)4- 1.804e-007 1.790e-007 -6.744 -6.747 -0.003 (0) - Al(OH)3 5.684e-011 5.684e-011 -10.245 -10.245 0.000 (0) - Al(OH)2+ 2.326e-013 2.308e-013 -12.633 -12.637 -0.003 (0) - AlOH+2 1.816e-017 1.762e-017 -16.741 -16.754 -0.013 -27.79 - Al+3 1.136e-021 1.062e-021 -20.945 -20.974 -0.029 -44.50 -H(0) 8.193e-039 - H2 4.096e-039 4.096e-039 -38.388 -38.388 0.000 28.61 -K 4.273e-005 - K+ 4.273e-005 4.240e-005 -4.369 -4.373 -0.003 8.99 -O(0) 4.969e-016 - O2 2.484e-016 2.484e-016 -15.605 -15.605 0.000 30.40 -Si 1.282e-004 - H4SiO4 1.027e-004 1.027e-004 -3.989 -3.989 0.000 52.08 - H3SiO4- 2.550e-005 2.530e-005 -4.594 -4.597 -0.003 27.95 - H2SiO4-2 2.965e-009 2.877e-009 -8.528 -8.541 -0.013 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.10 6.70 10.80 Al(OH)3 - Chalcedony -0.44 -3.99 -3.55 SiO2 - Gibbsite -1.35 6.70 8.05 Al(OH)3 - H2(g) -35.29 -38.39 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -1.30 -0.42 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4 - O2(g) -12.71 -15.60 -2.89 O2 - Quartz -0.01 -3.99 -3.98 SiO2 - SiO2(a) -1.28 -3.99 -2.71 SiO2 - - -Reaction step 13. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 1.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -1.62 6.43 8.05 0.000e+000 0 0.000e+000 -K-feldspar -0.76 0.11 0.88 0.000e+000 0 0.000e+000 -K-mica 0.00 12.97 12.97 0.000e+000 3.329e-005 3.329e-005 -Kaolinite -0.48 5.23 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.175e-007 1.175e-007 - K 6.671e-005 6.671e-005 - Si 2.001e-004 2.001e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.303 Charge balance - pe = -3.515 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 8 - Density (g/cm3) = 0.99706 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 6.671e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 6.706e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.245e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 - Total H = 1.110124e+002 - Total O = 5.550662e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.052e-005 2.033e-005 -4.688 -4.692 -0.004 -4.13 - H+ 5.026e-010 4.979e-010 -9.299 -9.303 -0.004 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.175e-007 - Al(OH)4- 1.174e-007 1.163e-007 -6.930 -6.934 -0.004 (0) - Al(OH)3 3.073e-011 3.073e-011 -10.512 -10.512 0.000 (0) - Al(OH)2+ 1.049e-013 1.039e-013 -12.979 -12.984 -0.004 (0) - AlOH+2 6.853e-018 6.599e-018 -17.164 -17.181 -0.016 -27.78 - Al+3 3.599e-022 3.308e-022 -21.444 -21.480 -0.037 -44.49 -H(0) 3.759e-015 - H2 1.879e-015 1.879e-015 -14.726 -14.726 0.000 28.61 -K 6.671e-005 - K+ 6.671e-005 6.608e-005 -4.176 -4.180 -0.004 8.99 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -62.928 -62.928 0.000 30.40 -Si 2.001e-004 - H4SiO4 1.541e-004 1.541e-004 -3.812 -3.812 0.000 52.08 - H3SiO4- 4.606e-005 4.562e-005 -4.337 -4.341 -0.004 27.95 - H2SiO4-2 6.472e-009 6.232e-009 -8.189 -8.205 -0.016 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3 - Chalcedony -0.26 -3.81 -3.55 SiO2 - Gibbsite -1.62 6.43 8.05 Al(OH)3 - H2(g) -11.62 -14.73 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -0.76 0.11 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 - O2(g) -60.04 -62.93 -2.89 O2 - Quartz 0.17 -3.81 -3.98 SiO2 - SiO2(a) -1.10 -3.81 -2.71 SiO2 - - -Reaction step 14. - -Using solution 1. PURE WATER -Using pure phase assemblage 1. -Using reaction 1. - -Reaction 1. - - 2.000e-004 moles of the following reaction have been added: - - Relative - Reactant moles - - K-feldspar 1.00000 - - Relative - Element moles - Al 1.00000 - K 1.00000 - O 8.00000 - Si 3.00000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 -K-feldspar 0.00 0.88 0.88 0.000e+000 9.093e-006 9.093e-006 -K-mica -0.00 12.97 12.97 0.000e+000 6.362e-005 6.362e-005 -Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.973e-008 5.973e-008 - K 1.273e-004 1.273e-004 - Si 3.819e-004 3.819e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.388 Charge balance - pe = 8.438 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 14 - Density (g/cm3) = 0.99707 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.273e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.275e-004 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.871e-015 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 13 - Total H = 1.110123e+002 - Total O = 5.550698e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 - H+ 4.144e-010 4.092e-010 -9.383 -9.388 -0.006 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.973e-008 - Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) - Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.600e-014 3.554e-014 -13.444 -13.449 -0.006 (0) - AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 - Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 -H(0) 3.150e-039 - H2 1.575e-039 1.575e-039 -38.803 -38.803 0.000 28.61 -K 1.273e-004 - K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 -O(0) 3.362e-015 - O2 1.681e-015 1.681e-015 -14.774 -14.774 0.000 30.40 -Si 3.819e-004 - H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 - H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 - H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony -0.00 -3.55 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -35.70 -38.80 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -11.88 -14.77 -2.89 O2 - Quartz 0.43 -3.55 -3.98 SiO2 - SiO2(a) -0.84 -3.55 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 9. ------------------------------------- - - TITLE Simulation 6C.--kinetic calculation - SOLUTION 1 - units mol/kgw - Al 1.e-13 - K 1.e-13 - Si 3.e-13 - EQUILIBRIUM_PHASES 1 - Gibbsite 0.0 0.0 - Kaolinite 0.0 0.0 - K-mica 0.0 0.0 - KINETICS 1 - K-feldspar - parms 1.36e-11 - m0 2.16 - m 1.94 - step_divide 1e-6 - steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8 - INCREMENTAL_REACTIONS true - RATES - K-feldspar - start - 10 REM store the initial amount of K-feldspar - 20 IF EXISTS(1) = 0 THEN PUT(M, 1) - 30 REM calculate moles of reaction - 40 SR_kfld = SR("K-feldspar") - 50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME - 60 REM The following is for printout of phase transitions - 80 REM Start Gibbsite - 90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150 - 100 i = 2 - 110 GOSUB 1500 - 150 REM Start Gibbsite -> Kaolinite - 160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200 - 170 i = 3 - 180 GOSUB 1500 - 200 REM End Gibbsite -> Kaolinite - 210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250 - 220 i = 4 - 230 GOSUB 1500 - 250 REM Start Kaolinite -> K-mica - 260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300 - 270 i = 5 - 280 GOSUB 1500 - 300 REM End Kaolinite -> K-mica - 310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350 - 320 i = 6 - 330 GOSUB 1500 - 350 REM Start K-mica -> K-feldspar - 360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000 - 370 i = 7 - 380 GOSUB 1500 - 1000 SAVE moles - 1010 END - 1500 REM subroutine to store data - 1510 if GET(i) >= M THEN RETURN - 1520 PUT(M, i) - 1530 PUT(TOTAL_TIME, i, 1) - 1540 PUT(LA("K+")-LA("H+"), i, 2) - 1550 PUT(LA("H4SiO4"), i, 3) - 1560 RETURN - end - USER_PRINT - 10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", "C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", "E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar" - 20 PRINT " Transition Time K-feldspar LA(K/H) LA(H4SiO4)" - 30 PRINT " transfer" - 40 PRINT " (umoles)" - 50 FOR i = 2 TO 7 - 60 READ s$ - 70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3) - 80 NEXT i - SELECTED_OUTPUT - file ex6C.sel - reset false - USER_PUNCH - headings pH+log[K] log[H4SiO4] - 10 PUNCH LA("K+")-LA("H+") LA("H4SiO4") - USER_GRAPH - -headings 6C--Kinetics - 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None - END ------ -TITLE ------ - - Simulation 6C.--kinetic calculation - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.000e-013 1.000e-013 - K 1.000e-013 1.000e-013 - Si 3.000e-013 3.000e-013 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.006e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 2 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.000e-013 - Al(OH)4- 9.178e-014 9.175e-014 -13.037 -13.037 -0.000 (0) - Al(OH)3 4.868e-015 4.868e-015 -14.313 -14.313 0.000 (0) - Al(OH)2+ 3.305e-015 3.304e-015 -14.481 -14.481 -0.000 (0) - AlOH+2 4.222e-017 4.215e-017 -16.375 -16.375 -0.001 -27.81 - Al+3 4.258e-019 4.244e-019 -18.371 -18.372 -0.001 -44.55 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 1.000e-013 - K+ 1.000e-013 9.996e-014 -13.000 -13.000 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 3.000e-013 - H4SiO4 2.996e-013 2.996e-013 -12.524 -12.524 0.000 52.08 - H3SiO4- 4.419e-016 4.417e-016 -15.355 -15.355 -0.000 27.94 - H2SiO4-2 3.009e-022 3.005e-022 -21.522 -21.522 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -8.17 2.63 10.80 Al(OH)3 - Chalcedony -8.97 -12.52 -3.55 SiO2 - Gibbsite -5.42 2.63 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -41.82 -40.94 0.88 KAlSi3O8 - K-mica -48.66 -35.69 12.97 KAl3Si3O10(OH)2 - Kaolinite -25.50 -19.79 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz -8.54 -12.52 -3.98 SiO2 - SiO2(a) -9.81 -12.52 -2.71 SiO2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 100 seconds (Incremented time: 100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.266e-009 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -1.32 6.73 8.05 0.000e+000 0 0.000e+000 -K-mica -19.94 -6.97 12.97 0.000e+000 0 0.000e+000 -Kaolinite -9.09 -3.38 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.266e-009 1.266e-009 - K 1.266e-009 1.266e-009 - Si 3.797e-009 3.797e-009 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 11.411 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.019e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 6.279e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 42 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.013e-007 -6.994 -6.994 -0.000 -4.14 - H+ 9.997e-008 9.993e-008 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.266e-009 - Al(OH)4- 1.162e-009 1.161e-009 -8.935 -8.935 -0.000 (0) - Al(OH)3 6.157e-011 6.157e-011 -10.211 -10.211 0.000 (0) - Al(OH)2+ 4.178e-011 4.176e-011 -10.379 -10.379 -0.000 (0) - AlOH+2 5.332e-013 5.324e-013 -12.273 -12.274 -0.001 -27.81 - Al+3 5.375e-015 5.357e-015 -14.270 -14.271 -0.001 -44.55 -H(0) 2.129e-040 - H2 1.065e-040 1.065e-040 -39.973 -39.973 0.000 28.61 -K 1.266e-009 - K+ 1.266e-009 1.265e-009 -8.898 -8.898 -0.000 8.98 -O(0) 7.354e-013 - O2 3.677e-013 3.677e-013 -12.434 -12.434 0.000 30.40 -Si 3.797e-009 - H4SiO4 3.791e-009 3.791e-009 -8.421 -8.421 0.000 52.08 - H3SiO4- 5.596e-012 5.594e-012 -11.252 -11.252 -0.000 27.94 - H2SiO4-2 3.814e-018 3.808e-018 -17.419 -17.419 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 - Chalcedony -4.87 -8.42 -3.55 SiO2 - Gibbsite -1.32 6.73 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -21.31 -20.43 0.88 KAlSi3O8 - K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 - O2(g) -9.54 -12.43 -2.89 O2 - Quartz -4.44 -8.42 -3.98 SiO2 - SiO2(a) -5.71 -8.42 -2.71 SiO2 - - -Reaction step 2. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 1000 seconds (Incremented time: 1100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.266e-008 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.28 7.77 8.05 0.000e+000 0 0.000e+000 -K-mica -12.66 0.31 12.97 0.000e+000 0 0.000e+000 -Kaolinite -4.93 0.78 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 1.392e-008 1.392e-008 - K 1.392e-008 1.392e-008 - Si 4.176e-008 4.176e-008 - -----------------------------Description of solution---------------------------- - - pH = 7.003 Charge balance - pe = 11.408 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.143e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.690e-008 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.53 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.020e-007 1.020e-007 -6.991 -6.991 -0.000 -4.14 - H+ 9.928e-008 9.924e-008 -7.003 -7.003 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 1.392e-008 - Al(OH)4- 1.279e-008 1.278e-008 -7.893 -7.893 -0.000 (0) - Al(OH)3 6.731e-010 6.731e-010 -9.172 -9.172 0.000 (0) - Al(OH)2+ 4.535e-010 4.534e-010 -9.343 -9.344 -0.000 (0) - AlOH+2 5.750e-012 5.741e-012 -11.240 -11.241 -0.001 -27.81 - Al+3 5.756e-014 5.735e-014 -13.240 -13.241 -0.002 -44.55 -H(0) 2.133e-040 - H2 1.067e-040 1.067e-040 -39.972 -39.972 0.000 28.61 -K 1.392e-008 - K+ 1.392e-008 1.392e-008 -7.856 -7.856 -0.000 8.98 -O(0) 7.328e-013 - O2 3.664e-013 3.664e-013 -12.436 -12.436 0.000 30.40 -Si 4.176e-008 - H4SiO4 4.170e-008 4.170e-008 -7.380 -7.380 0.000 52.08 - H3SiO4- 6.198e-011 6.196e-011 -10.208 -10.208 -0.000 27.94 - H2SiO4-2 4.254e-017 4.247e-017 -16.371 -16.372 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 - Chalcedony -3.83 -7.38 -3.55 SiO2 - Gibbsite -0.28 7.77 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -16.10 -15.22 0.88 KAlSi3O8 - K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 - Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 - O2(g) -9.54 -12.44 -2.89 O2 - Quartz -3.40 -7.38 -3.98 SiO2 - SiO2(a) -4.67 -7.38 -2.71 SiO2 - - -Reaction step 3. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 10000 seconds (Incremented time: 11100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.266e-007 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 0.000e+000 9.946e-008 9.946e-008 -K-mica -7.60 5.37 12.97 0.000e+000 0 0.000e+000 -Kaolinite -2.36 3.35 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 4.101e-008 4.101e-008 - K 1.405e-007 1.405e-007 - Si 4.214e-007 4.214e-007 - -----------------------------Description of solution---------------------------- - - pH = 7.209 Charge balance - pe = 11.202 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 2.035e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.647e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.30 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.639e-007 1.638e-007 -6.785 -6.786 -0.000 -4.14 - H+ 6.183e-008 6.180e-008 -7.209 -7.209 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 4.101e-008 - Al(OH)4- 3.919e-008 3.916e-008 -7.407 -7.407 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 5.388e-010 5.386e-010 -9.269 -9.269 -0.000 (0) - AlOH+2 4.255e-012 4.246e-012 -11.371 -11.372 -0.001 -27.81 - Al+3 2.654e-014 2.642e-014 -13.576 -13.578 -0.002 -44.55 -H(0) 2.135e-040 - H2 1.068e-040 1.068e-040 -39.972 -39.972 0.000 28.61 -K 1.405e-007 - K+ 1.405e-007 1.404e-007 -6.852 -6.853 -0.000 8.98 -O(0) 7.316e-013 - O2 3.658e-013 3.658e-013 -12.437 -12.437 0.000 30.40 -Si 4.214e-007 - H4SiO4 4.204e-007 4.204e-007 -6.376 -6.376 0.000 52.08 - H3SiO4- 1.004e-009 1.003e-009 -8.998 -8.999 -0.000 27.94 - H2SiO4-2 1.107e-015 1.104e-015 -14.956 -14.957 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.82 -6.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -11.60 -10.72 0.88 KAlSi3O8 - K-mica -7.60 5.37 12.97 KAl3Si3O10(OH)2 - Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 - O2(g) -9.54 -12.44 -2.89 O2 - Quartz -2.40 -6.38 -3.98 SiO2 - SiO2(a) -3.66 -6.38 -2.71 SiO2 - - -Reaction step 4. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 100000 seconds (Incremented time: 111100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.266e-006 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.00 8.05 8.05 9.946e-008 1.144e-006 1.045e-006 -K-mica -2.79 10.18 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.37 5.33 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.620e-007 2.620e-007 - K 1.406e-006 1.406e-006 - Si 4.218e-006 4.218e-006 - -----------------------------Description of solution---------------------------- - - pH = 8.032 Charge balance - pe = 10.378 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.416e-006 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.193e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 76 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.090e-006 1.089e-006 -5.963 -5.963 -0.001 -4.14 - H+ 9.311e-009 9.298e-009 -8.031 -8.032 -0.001 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.620e-007 - Al(OH)4- 2.606e-007 2.603e-007 -6.584 -6.585 -0.001 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.115e-011 8.104e-011 -10.091 -10.091 -0.001 (0) - AlOH+2 9.668e-014 9.614e-014 -13.015 -13.017 -0.002 -27.81 - Al+3 9.113e-017 8.999e-017 -16.040 -16.046 -0.005 -44.54 -H(0) 2.144e-040 - H2 1.072e-040 1.072e-040 -39.970 -39.970 0.000 28.61 -K 1.406e-006 - K+ 1.406e-006 1.404e-006 -5.852 -5.853 -0.001 8.98 -O(0) 7.256e-013 - O2 3.628e-013 3.628e-013 -12.440 -12.440 0.000 30.40 -Si 4.218e-006 - H4SiO4 4.152e-006 4.152e-006 -5.382 -5.382 0.000 52.08 - H3SiO4- 6.594e-008 6.584e-008 -7.181 -7.181 -0.001 27.94 - H2SiO4-2 4.844e-013 4.817e-013 -12.315 -12.317 -0.002 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.83 -5.38 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -6.79 -5.92 0.88 KAlSi3O8 - K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 - O2(g) -9.55 -12.44 -2.89 O2 - Quartz -1.40 -5.38 -3.98 SiO2 - SiO2(a) -2.67 -5.38 -2.71 SiO2 - - -Reaction step 5. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 1e+006 seconds (Incremented time: 1.1111e+006 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.265e-005 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 -B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 -C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -0.59 7.45 8.05 1.144e-006 0 -1.144e-006 -K-mica -0.28 12.69 12.97 0.000e+000 0 0.000e+000 -Kaolinite -0.00 5.71 5.71 0.000e+000 6.730e-006 6.730e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.993e-007 5.993e-007 - K 1.406e-005 1.406e-005 - Si 2.872e-005 2.872e-005 - -----------------------------Description of solution---------------------------- - - pH = 8.987 Charge balance - pe = 9.416 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 2 - Density (g/cm3) = 0.99705 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.406e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.586e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 823 - Total H = 1.110124e+002 - Total O = 5.550627e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 9.856e-006 9.813e-006 -5.006 -5.008 -0.002 -4.13 - H+ 1.036e-009 1.031e-009 -8.985 -8.987 -0.002 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.993e-007 - Al(OH)4- 5.990e-007 5.964e-007 -6.223 -6.224 -0.002 (0) - Al(OH)3 3.264e-010 3.264e-010 -9.486 -9.486 0.000 (0) - Al(OH)2+ 2.295e-012 2.285e-012 -11.639 -11.641 -0.002 (0) - AlOH+2 3.060e-016 3.007e-016 -15.514 -15.522 -0.008 -27.80 - Al+3 3.247e-020 3.122e-020 -19.489 -19.506 -0.017 -44.52 -H(0) 2.218e-040 - H2 1.109e-040 1.109e-040 -39.955 -39.955 0.000 28.61 -K 1.406e-005 - K+ 1.406e-005 1.400e-005 -4.852 -4.854 -0.002 8.98 -O(0) 6.780e-013 - O2 3.390e-013 3.390e-013 -12.470 -12.470 0.000 30.40 -Si 2.872e-005 - H4SiO4 2.511e-005 2.511e-005 -4.600 -4.600 0.000 52.08 - H3SiO4- 3.606e-006 3.590e-006 -5.443 -5.445 -0.002 27.95 - H2SiO4-2 2.409e-010 2.368e-010 -9.618 -9.626 -0.008 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 - Chalcedony -1.05 -4.60 -3.55 SiO2 - Gibbsite -0.59 7.45 8.05 Al(OH)3 - H2(g) -36.85 -39.96 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -3.09 -2.21 0.88 KAlSi3O8 - K-mica -0.28 12.69 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -9.58 -12.47 -2.89 O2 - Quartz -0.62 -4.60 -3.98 SiO2 - SiO2(a) -1.89 -4.60 -2.71 SiO2 - - -Reaction step 6. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 1e+007 seconds (Incremented time: 1.11111e+007 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -1.126e-004 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 -B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 -C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 -D: Kaolinite -> K-mica 1.5967e+006 2.0194e+001 4.4080e+000 -4.4630e+000 -E: Kaolinite -> K-mica 2.6017e+006 3.2848e+001 4.4087e+000 -4.2499e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -1.76 6.29 8.05 0.000e+000 0 0.000e+000 -K-mica -0.00 12.97 12.97 0.000e+000 4.218e-005 4.218e-005 -Kaolinite -0.57 5.14 5.71 6.730e-006 0 -6.730e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 9.244e-008 9.244e-008 - K 8.445e-005 8.445e-005 - Si 2.534e-004 2.533e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.338 Charge balance - pe = 9.073 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10 - Density (g/cm3) = 0.99706 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 8.446e-005 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.473e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7480 - Total H = 1.110123e+002 - Total O = 5.550672e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.227e-005 2.204e-005 -4.652 -4.657 -0.005 -4.13 - H+ 4.641e-010 4.593e-010 -9.333 -9.338 -0.005 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 9.244e-008 - Al(OH)4- 9.242e-008 9.144e-008 -7.034 -7.039 -0.005 (0) - Al(OH)3 2.228e-011 2.228e-011 -10.652 -10.652 0.000 (0) - Al(OH)2+ 7.020e-014 6.946e-014 -13.154 -13.158 -0.005 (0) - AlOH+2 4.247e-018 4.070e-018 -17.372 -17.390 -0.018 -27.78 - Al+3 2.069e-022 1.882e-022 -21.684 -21.725 -0.041 -44.48 -H(0) 2.131e-040 - H2 1.066e-040 1.066e-040 -39.972 -39.972 0.000 28.61 -K 8.445e-005 - K+ 8.445e-005 8.355e-005 -4.073 -4.078 -0.005 8.99 -O(0) 7.342e-013 - O2 3.671e-013 3.671e-013 -12.435 -12.435 0.000 30.40 -Si 2.534e-004 - H4SiO4 1.913e-004 1.913e-004 -3.718 -3.718 0.000 52.08 - H3SiO4- 6.207e-005 6.141e-005 -4.207 -4.212 -0.005 27.95 - H2SiO4-2 9.490e-009 9.095e-009 -8.023 -8.041 -0.018 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 - Chalcedony -0.17 -3.72 -3.55 SiO2 - Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -36.87 -39.97 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -0.48 0.39 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -9.54 -12.44 -2.89 O2 - Quartz 0.26 -3.72 -3.98 SiO2 - SiO2(a) -1.01 -3.72 -2.71 SiO2 - - -Reaction step 7. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 1e+008 seconds (Incremented time: 1.11111e+008 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - K-feldspar -6.428e-005 1.940e+000 K-feldspar 1 - -----------------------------------User print----------------------------------- - - Transition Time K-feldspar LA(K/H) LA(H4SiO4) - transfer - (umoles) -A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 -B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 -C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 -D: Kaolinite -> K-mica 1.5967e+006 2.0194e+001 4.4080e+000 -4.4630e+000 -E: Kaolinite -> K-mica 2.6017e+006 3.2848e+001 4.4087e+000 -4.2499e+000 -F: K-mica -> K-feldspar 4.7638e+007 1.9074e+002 5.4868e+000 -3.5536e+000 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 -K-mica 0.00 12.97 12.97 4.218e-005 6.362e-005 2.144e-005 -Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.973e-008 5.973e-008 - K 1.273e-004 1.273e-004 - Si 3.819e-004 3.819e-004 - -----------------------------Description of solution---------------------------- - - pH = 9.388 Charge balance - pe = 9.034 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 14 - Density (g/cm3) = 0.99707 - Volume (L) = 1.00298 - Activity of water = 1.000 - Ionic strength = 1.273e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.275e-004 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 4540 - Total H = 1.110123e+002 - Total O = 5.550698e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 - H+ 4.144e-010 4.091e-010 -9.383 -9.388 -0.006 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 5.973e-008 - Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) - Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 3.600e-014 3.553e-014 -13.444 -13.449 -0.006 (0) - AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 - Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 -H(0) 2.027e-040 - H2 1.014e-040 1.014e-040 -39.994 -39.994 0.000 28.61 -K 1.273e-004 - K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 -O(0) 8.115e-013 - O2 4.057e-013 4.058e-013 -12.392 -12.392 0.000 30.40 -Si 3.819e-004 - H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 - H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 - H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony -0.00 -3.55 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -36.89 -39.99 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -0.00 0.87 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -9.50 -12.39 -2.89 O2 - Quartz 0.43 -3.55 -3.98 SiO2 - SiO2(a) -0.84 -3.55 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 10. -------------------------------------- - - PRINT - user_print false - PHASES - K_H - KH = K+ - H+ - no_check - USER_GRAPH - -initial_solutions true - 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None - SOLUTION 1 - pH 11 - K 1 K_H 8 - Al 1 Gibbsite - Si 1 K-mica - SOLUTION 2 - pH 7 - K 1 K-mica - Al 1 Gibbsite - Si 1 Kaolinite - SOLUTION 3 - pH 7 - K 1 K-mica - Al 1 K-feldspar - Si 1 Kaolinite - SOLUTION 4 - pH 7 - K 1 K_H -1 - Al 1 Kaolinite - Si 1 K-feldspar - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.515e-004 2.515e-004 Equilibrium with Gibbsite - K 1.039e-003 1.039e-003 Equilibrium with K_H - Si 6.661e-006 6.661e-006 Equilibrium with K-mica - -----------------------------Description of solution---------------------------- - - pH = 11.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 278 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.175e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.064e-003 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.704e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -11.51 - Iterations = 5 - Total H = 1.110145e+002 - Total O = 5.550830e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.052e-003 1.012e-003 -2.978 -2.995 -0.017 -4.10 - H+ 1.037e-011 1.000e-011 -10.984 -11.000 -0.016 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.515e-004 - Al(OH)4- 2.515e-004 2.420e-004 -3.600 -3.616 -0.017 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) - Al(OH)2+ 9.053e-014 8.715e-014 -13.043 -13.060 -0.016 (0) - AlOH+2 1.294e-019 1.112e-019 -18.888 -18.954 -0.066 -27.69 - Al+3 1.556e-025 1.120e-025 -24.808 -24.951 -0.143 -44.29 -H(0) 1.416e-033 - H2 7.078e-034 7.079e-034 -33.150 -33.150 0.000 28.61 -K 1.039e-003 - K+ 1.039e-003 1.000e-003 -2.983 -3.000 -0.017 9.01 -O(0) 1.663e-026 - O2 8.315e-027 8.317e-027 -26.080 -26.080 0.000 30.40 -Si 6.661e-006 - H3SiO4- 6.208e-006 5.974e-006 -5.207 -5.224 -0.017 27.98 - H4SiO4 4.050e-007 4.051e-007 -6.393 -6.392 0.000 52.08 - H2SiO4-2 4.730e-008 4.064e-008 -7.325 -7.391 -0.066 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -2.84 -6.39 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -30.05 -33.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -4.00 -3.13 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 8.00 8.00 0.00 KH - Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 - O2(g) -23.19 -26.08 -2.89 O2 - Quartz -2.41 -6.39 -3.98 SiO2 - SiO2(a) -3.68 -6.39 -2.71 SiO2 - - -Initial solution 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.741e-008 2.741e-008 Equilibrium with Gibbsite - K 2.666e-003 2.666e-003 Equilibrium with K-mica - Si 6.390e-006 6.390e-006 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 191 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00299 - Activity of water = 1.000 - Ionic strength = 1.333e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.178e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.666e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 - Iterations = 7 - Total H = 1.110125e+002 - Total O = 5.550624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 - H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.741e-008 - Al(OH)4- 2.521e-008 2.420e-008 -7.598 -7.616 -0.018 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) - Al(OH)2+ 9.074e-010 8.716e-010 -9.042 -9.060 -0.017 (0) - AlOH+2 1.306e-011 1.112e-011 -10.884 -10.954 -0.070 -27.68 - Al+3 1.586e-013 1.120e-013 -12.800 -12.951 -0.151 -44.27 -H(0) 1.415e-025 - H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 2.666e-003 - K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.390e-006 - H4SiO4 6.380e-006 6.382e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 9.803e-009 9.410e-009 -8.009 -8.026 -0.018 27.98 - H2SiO4-2 7.520e-015 6.401e-015 -14.124 -14.194 -0.070 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -4.00 -3.13 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 4.41 4.41 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - -Initial solution 3. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.731e-010 2.731e-010 Equilibrium with K-feldspar - K 2.666e-003 2.666e-003 Equilibrium with K-mica - Si 6.412e-004 6.412e-004 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 191 - Density (g/cm3) = 0.99715 - Volume (L) = 1.00304 - Activity of water = 1.000 - Ionic strength = 1.333e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.863e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.665e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 - Iterations = 7 - Total H = 1.110150e+002 - Total O = 5.550878e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 - H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Al 2.731e-010 - Al(OH)4- 2.512e-010 2.412e-010 -9.600 -9.618 -0.018 (0) - Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 9.042e-012 8.685e-012 -11.044 -11.061 -0.017 (0) - AlOH+2 1.302e-013 1.108e-013 -12.885 -12.955 -0.070 -27.68 - Al+3 1.581e-015 1.116e-015 -14.801 -14.952 -0.151 -44.27 -H(0) 1.415e-025 - H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 2.666e-003 - K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.412e-004 - H4SiO4 6.402e-004 6.404e-004 -3.194 -3.194 0.000 52.08 - H3SiO4- 9.837e-007 9.443e-007 -6.007 -6.025 -0.018 27.98 - H2SiO4-2 7.546e-013 6.423e-013 -12.122 -12.192 -0.070 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony 0.36 -3.19 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 4.41 4.41 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz 0.79 -3.19 -3.98 SiO2 - SiO2(a) -0.48 -3.19 -2.71 SiO2 - - -Initial solution 4. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 5.251e-013 5.251e-013 Equilibrium with Kaolinite - K 1.018e-008 1.018e-008 Equilibrium with K_H - Si 3.205e-001 3.205e-001 Equilibrium with K-feldspar - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 1.01094 - Volume (L) = 1.02979 - Activity of water = 0.995 - Ionic strength = 2.403e-004 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.803e-004 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.803e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -99.95 - Iterations = 10 - Total H = 1.122938e+002 - Total O = 5.678810e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.025e-007 1.007e-007 -6.989 -6.997 -0.008 -4.12 - H+ 1.018e-007 1.000e-007 -6.992 -7.000 -0.008 0.00 - H2O 5.551e+001 9.946e-001 1.744 -0.002 0.000 18.07 -Al 5.251e-013 - Al(OH)4- 4.821e-013 4.736e-013 -12.317 -12.325 -0.008 (0) - Al(OH)3 2.526e-014 2.526e-014 -13.598 -13.597 0.000 (0) - Al(OH)2+ 1.755e-014 1.724e-014 -13.756 -13.763 -0.008 (0) - AlOH+2 2.374e-016 2.212e-016 -15.624 -15.655 -0.031 -27.75 - Al+3 2.619e-018 2.239e-018 -17.582 -17.650 -0.068 -44.43 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 1.018e-008 - K+ 1.018e-008 1.000e-008 -7.992 -8.000 -0.008 8.99 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.085 -42.085 0.000 30.40 -Si 3.205e-001 - H4SiO4 3.200e-001 3.200e-001 -0.495 -0.495 0.000 52.08 - H3SiO4- 4.803e-004 4.719e-004 -3.318 -3.326 -0.008 27.96 - H2SiO4-2 3.445e-010 3.210e-010 -9.463 -9.494 -0.031 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -7.46 3.34 10.80 Al(OH)3 - Chalcedony 3.06 -0.49 -3.55 SiO2 - Gibbsite -4.71 3.34 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.51 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -5.40 7.57 12.97 KAl3Si3O10(OH)2 - K_H -1.00 -1.00 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz 3.49 -0.49 -3.98 SiO2 - SiO2(a) 2.22 -0.49 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 11. -------------------------------------- - - USER_GRAPH - 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None - SOLUTION 1 - pH 11 - K 1 K_H 8 - Al 1 K-feldspar - Si 1 K-mica - SOLUTION 2 - pH 7 - K 1 K-mica - Al 1 K-feldspar - Si 1 Kaolinite - SOLUTION 3 - pH 7 - K 1 K-mica - Al 1 Gibbsite - Si 1 Kaolinite - SOLUTION 4 - pH 7 - K 1 K_H -1 - Al 1 Gibbsite - Si 1 Kaolinite - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.513e-006 2.513e-006 Equilibrium with K-feldspar - K 1.043e-003 1.043e-003 Equilibrium with K_H - Si 6.703e-004 6.703e-004 Equilibrium with K-mica - -----------------------------Description of solution---------------------------- - - pH = 11.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 278 - Density (g/cm3) = 0.99714 - Volume (L) = 1.00301 - Activity of water = 1.000 - Ionic strength = 1.372e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.700e-003 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.497e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -23.76 - Iterations = 5 - Total H = 1.110155e+002 - Total O = 5.550996e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-003 1.012e-003 -2.977 -2.995 -0.018 -4.10 - H+ 1.040e-011 1.000e-011 -10.983 -11.000 -0.017 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.513e-006 - Al(OH)4- 2.513e-006 2.412e-006 -5.600 -5.618 -0.018 (0) - Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 9.047e-016 8.685e-016 -15.043 -15.061 -0.018 (0) - AlOH+2 1.305e-021 1.108e-021 -20.884 -20.955 -0.071 -27.68 - Al+3 1.588e-027 1.116e-027 -26.799 -26.952 -0.153 -44.27 -H(0) 1.415e-033 - H2 7.077e-034 7.079e-034 -33.150 -33.150 0.000 28.61 -K 1.043e-003 - K+ 1.043e-003 1.000e-003 -2.982 -3.000 -0.018 9.01 -O(0) 1.663e-026 - O2 8.314e-027 8.317e-027 -26.080 -26.080 0.000 30.40 -Si 6.703e-004 - H3SiO4- 6.249e-004 5.995e-004 -3.204 -3.222 -0.018 27.98 - H4SiO4 4.064e-005 4.066e-005 -4.391 -4.391 0.000 52.08 - H2SiO4-2 4.801e-006 4.078e-006 -5.319 -5.390 -0.071 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony -0.84 -4.39 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -30.05 -33.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 8.00 8.00 0.00 KH - Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 - O2(g) -23.19 -26.08 -2.89 O2 - Quartz -0.41 -4.39 -3.98 SiO2 - SiO2(a) -1.68 -4.39 -2.71 SiO2 - - -Initial solution 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.731e-010 2.731e-010 Equilibrium with K-feldspar - K 2.666e-003 2.666e-003 Equilibrium with K-mica - Si 6.412e-004 6.412e-004 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 191 - Density (g/cm3) = 0.99715 - Volume (L) = 1.00304 - Activity of water = 1.000 - Ionic strength = 1.333e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.863e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.665e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 - Iterations = 7 - Total H = 1.110150e+002 - Total O = 5.550878e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 - H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -Al 2.731e-010 - Al(OH)4- 2.512e-010 2.412e-010 -9.600 -9.618 -0.018 (0) - Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) - Al(OH)2+ 9.042e-012 8.685e-012 -11.044 -11.061 -0.017 (0) - AlOH+2 1.302e-013 1.108e-013 -12.885 -12.955 -0.070 -27.68 - Al+3 1.581e-015 1.116e-015 -14.801 -14.952 -0.151 -44.27 -H(0) 1.415e-025 - H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 2.666e-003 - K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.412e-004 - H4SiO4 6.402e-004 6.404e-004 -3.194 -3.194 0.000 52.08 - H3SiO4- 9.837e-007 9.443e-007 -6.007 -6.025 -0.018 27.98 - H2SiO4-2 7.546e-013 6.423e-013 -12.122 -12.192 -0.070 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 - Chalcedony 0.36 -3.19 -3.55 SiO2 - Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar 0.00 0.88 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 4.41 4.41 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz 0.79 -3.19 -3.98 SiO2 - SiO2(a) -0.48 -3.19 -2.71 SiO2 - - -Initial solution 3. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.741e-008 2.741e-008 Equilibrium with Gibbsite - K 2.666e-003 2.666e-003 Equilibrium with K-mica - Si 6.390e-006 6.390e-006 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 191 - Density (g/cm3) = 0.99712 - Volume (L) = 1.00299 - Activity of water = 1.000 - Ionic strength = 1.333e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.178e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 2.666e-003 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 - Iterations = 7 - Total H = 1.110125e+002 - Total O = 5.550624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 - H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.741e-008 - Al(OH)4- 2.521e-008 2.420e-008 -7.598 -7.616 -0.018 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) - Al(OH)2+ 9.074e-010 8.716e-010 -9.042 -9.060 -0.017 (0) - AlOH+2 1.306e-011 1.112e-011 -10.884 -10.954 -0.070 -27.68 - Al+3 1.586e-013 1.120e-013 -12.800 -12.951 -0.151 -44.27 -H(0) 1.415e-025 - H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 2.666e-003 - K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.390e-006 - H4SiO4 6.380e-006 6.382e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 9.803e-009 9.410e-009 -8.009 -8.026 -0.018 27.98 - H2SiO4-2 7.520e-015 6.401e-015 -14.124 -14.194 -0.070 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -4.00 -3.13 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 - K_H 4.41 4.41 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - -Initial solution 4. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Al 2.638e-008 2.638e-008 Equilibrium with Gibbsite - K 1.000e-008 1.000e-008 Equilibrium with K_H - Si 6.392e-006 6.392e-006 Equilibrium with Kaolinite - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.229e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.131e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.394e-008 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.74 - Iterations = 6 - Total H = 1.110125e+002 - Total O = 5.550624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 -Al 2.638e-008 - Al(OH)4- 2.421e-008 2.420e-008 -7.616 -7.616 -0.000 (0) - Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) - Al(OH)2+ 8.719e-010 8.715e-010 -9.060 -9.060 -0.000 (0) - AlOH+2 1.114e-011 1.112e-011 -10.953 -10.954 -0.001 -27.81 - Al+3 1.124e-013 1.119e-013 -12.949 -12.951 -0.002 -44.55 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -K 1.000e-008 - K+ 1.000e-008 1.000e-008 -8.000 -8.000 -0.000 8.98 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 -Si 6.392e-006 - H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 - H3SiO4- 9.415e-009 9.411e-009 -8.026 -8.026 -0.000 27.94 - H2SiO4-2 6.412e-015 6.402e-015 -14.193 -14.194 -0.001 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 - Chalcedony -1.64 -5.20 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -9.41 -8.54 0.88 KAlSi3O8 - K-mica -5.41 7.56 12.97 KAl3Si3O10(OH)2 - K_H -1.00 -1.00 0.00 KH - Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 - Quartz -1.21 -5.20 -3.98 SiO2 - SiO2(a) -2.48 -5.20 -2.71 SiO2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 12. -------------------------------------- - -------------------------------- -End of Run after 1.759 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex6A-B.sel b/phreeqc3-examples/examples_pc/ex6A-B.sel deleted file mode 100644 index 6a7e5ff9..00000000 --- a/phreeqc3-examples/examples_pc/ex6A-B.sel +++ /dev/null @@ -1,22 +0,0 @@ - sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar - 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+003 -6.9974e+000 -1.0000e+003 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 -999.9990 -999.9990 -999.9990 - 2 react 1 -99 0 1 7.00369 10.3683 -7.5756e+000 -7.0037e+000 -7.0990e+000 1.0000e+001 -2.6579e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -3.8080 -10.6919 -14.6949 - 3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+000 -8.2088e+000 -5.1950e+000 1.7849e-006 1.7849e-006 1.0000e+001 -2.1784e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 0.0000 -1.8618 -5.8648 - 4 react 1 -99 0 1 9.10706 8.26458 -4.6991e+000 -9.1071e+000 -4.4650e+000 0.0000e+000 0.0000e+000 9.7604e-006 9.7604e-006 1.0000e+001 -2.0101e-005 0.0000e+000 0.0000e+000 -0.7300 -0.0000 -0.0000 -2.5429 - 5 react 1 -99 0 1 9.38811 7.98355 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.9998e+000 -1.9091e-004 -2.0015 -0.7195 0.0000 0.0000 - 6 react 1 -99 0 1 8.35063 9.02098 -5.5202e+000 -8.3506e+000 -5.1950e+000 1.0000e+001 -3.0245e-006 1.0000e+000 1.2397e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.0000 -1.5776 -5.5806 - 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+000 -9.0683e+000 -4.2503e+000 0.0000e+000 0.0000e+000 1.0000e+001 -3.2815e-005 1.0000e+000 1.0830e-005 0.0000e+000 0.0000e+000 -0.9448 -0.0000 -0.0000 -2.1135 - 8 react 1 -99 0 1 7.02917 -1.2503 -7.3981e+000 -7.0292e+000 -6.9215e+000 1.1996e-008 1.1996e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.4530 -9.9565 -13.9595 - 8 react 1 -99 0 2 7.10321 10.7195 -7.0971e+000 -7.1032e+000 -6.6206e+000 4.7312e-008 4.7312e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -2.8512 -8.6787 -12.6817 - 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+000 -7.2381e+000 -6.3199e+000 1.1631e-007 1.1631e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -2.2497 -7.3406 -11.3436 - 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+000 -7.4479e+000 -6.0195e+000 2.5047e-007 2.5047e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -1.6490 -5.9288 -9.9318 - 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+000 -7.7109e+000 -5.7200e+000 5.1404e-007 5.1404e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.0500 -4.4663 -8.4693 - 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+000 -7.8918e+000 -5.5278e+000 8.0972e-007 8.0972e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.6657 -3.5152 -7.5182 - 8 react 1 -99 0 7 8.17443 9.60696 -5.6997e+000 -8.1744e+000 -5.2313e+000 1.6364e-006 1.6364e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -0.0727 -2.0422 -6.0452 - 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+000 -8.4804e+000 -5.0859e+000 0.0000e+000 0.0000e+000 1.7143e-006 1.7143e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.1091 -0.0000 -1.3266 -5.1114 - 8 react 1 -99 0 9 8.77515 8.98492 -5.0983e+000 -8.7752e+000 -4.8164e+000 0.0000e+000 0.0000e+000 3.6971e-006 3.6971e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.3786 0.0000 -0.7312 -3.9771 - 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+000 -9.0313e+000 -4.5510e+000 0.0000e+000 0.0000e+000 7.7032e-006 7.7032e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.6440 0.0000 -0.1746 -2.8896 - 8 react 1 -99 0 11 9.07064 8.46953 -4.6626e+000 -9.0706e+000 -4.2614e+000 0.0000e+000 0.0000e+000 6.2948e-007 6.2948e-007 1.0136e-005 1.0136e-005 0.0000e+000 0.0000e+000 -0.9336 -0.0000 0.0000 -2.1358 - 8 react 1 -99 0 12 9.22303 8.39577 -4.3726e+000 -9.2230e+000 -3.9885e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.1273e-005 2.1273e-005 0.0000e+000 0.0000e+000 -1.3540 -0.2950 0.0000 -1.2950 - 8 react 1 -99 0 13 9.30283 -3.51484 -4.1800e+000 -9.3028e+000 -3.8123e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.3294e-005 3.3294e-005 0.0000e+000 0.0000e+000 -1.6210 -0.4766 0.0000 -0.7610 - 8 react 1 -99 0 14 9.38811 8.43827 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.0932e-006 9.0932e-006 -2.0015 -0.7195 -0.0000 0.0000 diff --git a/phreeqc3-examples/examples_pc/ex6C.sel b/phreeqc3-examples/examples_pc/ex6C.sel deleted file mode 100644 index 628230f5..00000000 --- a/phreeqc3-examples/examples_pc/ex6C.sel +++ /dev/null @@ -1,17 +0,0 @@ - pH+log[K] log[H4SiO4] --6.0002e+000 -1.2524e+001 --1.8975e+000 -8.4212e+000 --8.5318e-001 -7.3798e+000 - 3.5642e-001 -6.3763e+000 - 2.1790e+000 -5.3817e+000 - 4.1326e+000 -4.6001e+000 - 5.2599e+000 -3.7183e+000 - 5.4872e+000 -3.5533e+000 - 8.0000e+000 -6.3924e+000 - 4.4080e+000 -5.1950e+000 - 4.4080e+000 -3.1935e+000 --1.0000e+000 -4.9484e-001 - 8.0000e+000 -4.3909e+000 - 4.4080e+000 -3.1935e+000 - 4.4080e+000 -5.1950e+000 --1.0000e+000 -5.1950e+000 diff --git a/phreeqc3-examples/examples_pc/ex7.out b/phreeqc3-examples/examples_pc/ex7.out deleted file mode 100644 index 5482c454..00000000 --- a/phreeqc3-examples/examples_pc/ex7.out +++ /dev/null @@ -1,3088 +0,0 @@ - Input file: ..\examples\ex7 - Output file: ex7.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 7.--Organic decomposition with fixed-pressure and - fixed-volume gas phases - SOLUTION_MASTER_SPECIES - N(-3) NH4+ 0.0 N - SOLUTION_SPECIES - NH4+ = NH3 + H+ - log_k -9.252 - delta_h 12.48 kcal - analytical_expression 0.6322 -0.001225 -2835.76 - NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - log_k 119.077 - delta_h -187.055 kcal - gamma 2.5000 0.0000 - PHASES - NH3(g) - NH3 = NH3 - log_k 1.770 - delta_h -8.170 kcal - SOLUTION 1 - EQUILIBRIUM_PHASES 1 - Calcite - CO2(g) -1.5 - SAVE solution 1 - SELECTED_OUTPUT - reset false - file ex7.sel - simulation true - state true - reaction true - si CO2(g) CH4(g) N2(g) NH3(g) - gases CO2(g) CH4(g) N2(g) NH3(g) - END ------ -TITLE ------ - - Example 7.--Organic decomposition with fixed-pressure and - fixed-volume gas phases - -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Pure water - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 0 - Density (g/cm3) = 0.99704 - Volume (L) = 1.00297 - Activity of water = 1.000 - Ionic strength = 1.007e-007 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.217e-009 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.217e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 - Iterations = 0 - Total H = 1.110124e+002 - Total O = 5.550622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 - H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 - H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 -H(0) 1.416e-025 - H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -22.05 -25.15 -3.10 H2 - H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -CO2(g) -1.50 -2.96 -1.46 1.000e+001 9.996e+000 -3.604e-003 -Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.519e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.124e-003 6.123e-003 - Ca 2.519e-003 2.519e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.966 Charge balance - pe = -1.244 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99739 - Volume (L) = 1.00333 - Activity of water = 1.000 - Ionic strength = 7.331e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.038e-003 - Total CO2 (mol/kg) = 6.124e-003 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110124e+002 - Total O = 5.552098e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.172e-007 1.082e-007 -6.931 -6.966 -0.035 0.00 - OH- 1.025e-007 9.354e-008 -6.989 -7.029 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 4.494e-025 - CH4 4.494e-025 4.501e-025 -24.347 -24.347 0.001 32.22 -C(4) 6.124e-003 - HCO3- 4.915e-003 4.504e-003 -2.308 -2.346 -0.038 24.66 - CO2 1.094e-003 1.096e-003 -2.961 -2.960 0.001 30.26 - CaHCO3+ 1.063e-004 9.750e-005 -3.974 -4.011 -0.037 9.71 - CaCO3 5.555e-006 5.565e-006 -5.255 -5.255 0.001 -14.60 - CO3-2 2.768e-006 1.952e-006 -5.558 -5.709 -0.152 -4.16 -Ca 2.519e-003 - Ca+2 2.407e-003 1.697e-003 -2.618 -2.770 -0.152 -17.97 - CaHCO3+ 1.063e-004 9.750e-005 -3.974 -4.011 -0.037 9.71 - CaCO3 5.555e-006 5.565e-006 -5.255 -5.255 0.001 -14.60 - CaOH+ 2.847e-009 2.602e-009 -8.546 -8.585 -0.039 (0) -H(0) 5.083e-015 - H2 2.541e-015 2.546e-015 -14.595 -14.594 0.001 28.61 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -63.192 -63.192 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.14 -8.48 -8.34 CaCO3 - Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -21.50 -24.35 -2.84 CH4 - CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -11.49 -14.59 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -60.30 -63.19 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - USE solution 1 - GAS_PHASE 1 Fixed-pressure gas phase - fixed_pressure - pressure 1.1 - CO2(g) 0.0 - CH4(g) 0.0 - N2(g) 0.0 - H2O(g) 0.0 - REACTION 1 - CH2O(NH3)0.07 1.0 - 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol - USER_GRAPH 1 Example 7 - -headings Fixed_Pressure: CH4 CO2 N2 H2O - -chart_title "Gas Composition" - -axis_titles "Organic matter reacted, in millimoles" "Log(Partial pressure, in atmospheres)" "Volume, in liters" - -axis_scale x_axis 1 1e3 auto auto log - -axis_scale y_axis -5.0 1.0 1 1 - -connect_simulations false - -start - 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 - 20 mM_OM = RXN * 1e3 - 30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 - 40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross - 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross - 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross - 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross - 100 REM end of program - -end - USER_GRAPH 2 Example 7 - -headings Fixed_P:...Pressure Fixed_P:...Volume - -chart_title "Total Gas Pressure and Volume" - -axis_titles "Organic matter reacted, in millimoles" "Log(Pressure, in atmospheres)" "Volume, in liters" - -axis_scale x_axis 1 1e3 auto auto log - -axis_scale y_axis -5.0 1.0 1 1 - -axis_scale y2_axis 1e-3 1e5 auto auto log - -connect_simulations false - -start - 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 - 20 mM_OM = RXN * 1e3 - 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) - 40 vol = moles * 0.08207 * TK / 1.1 - 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross - 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 - 100 REM end of program - -end - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 1.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - -----------------Fixed-pressure gas phase 1 dissolved completely---------------- - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.124e-003 7.123e-003 - Ca 2.519e-003 2.519e-003 - N 7.000e-005 7.000e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.829 Charge balance - pe = -3.719 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 461 - Density (g/cm3) = 0.99739 - Volume (L) = 1.00341 - Activity of water = 1.000 - Ionic strength = 7.401e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.108e-003 - Total CO2 (mol/kg) = 6.624e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 12 - Total H = 1.110146e+002 - Total O = 5.552198e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.608e-007 1.484e-007 -6.794 -6.829 -0.035 0.00 - OH- 7.477e-008 6.820e-008 -7.126 -7.166 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 5.001e-004 - CH4 5.001e-004 5.009e-004 -3.301 -3.300 0.001 32.22 -C(4) 6.624e-003 - HCO3- 4.988e-003 4.569e-003 -2.302 -2.340 -0.038 24.67 - CO2 1.522e-003 1.525e-003 -2.818 -2.817 0.001 30.26 - CaHCO3+ 1.077e-004 9.876e-005 -3.968 -4.005 -0.038 9.71 - CaCO3 4.103e-006 4.110e-006 -5.387 -5.386 0.001 -14.60 - CO3-2 2.051e-006 1.444e-006 -5.688 -5.840 -0.152 -4.15 -Ca 2.519e-003 - Ca+2 2.407e-003 1.694e-003 -2.618 -2.771 -0.153 -17.97 - CaHCO3+ 1.077e-004 9.876e-005 -3.968 -4.005 -0.038 9.71 - CaCO3 4.103e-006 4.110e-006 -5.387 -5.386 0.001 -14.60 - CaOH+ 2.074e-009 1.894e-009 -8.683 -8.723 -0.039 (0) -H(0) 8.547e-010 - H2 4.273e-010 4.281e-010 -9.369 -9.368 0.001 28.61 -N(-3) 6.986e-005 - NH4+ 6.962e-005 6.335e-005 -4.157 -4.198 -0.041 (0) - NH3 2.429e-007 2.433e-007 -6.615 -6.614 0.001 (0) -N(0) 1.388e-007 - N2 6.938e-008 6.950e-008 -7.159 -7.158 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.352 -62.393 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.704 -84.745 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.644 -73.643 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.28 -8.61 -8.34 CaCO3 - Calcite -0.13 -8.61 -8.48 CaCO3 - CH4(g) -0.46 -3.30 -2.84 CH4 - CO2(g) -1.36 -2.82 -1.46 CO2 - H2(g) -6.27 -9.37 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.98 -7.16 -3.18 N2 - NH3(g) -8.38 -6.61 1.77 NH3 - O2(g) -70.75 -73.64 -2.89 O2 - - -Reaction step 2. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 2.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - -----------------Fixed-pressure gas phase 1 dissolved completely---------------- - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.124e-003 8.123e-003 - Ca 2.519e-003 2.519e-003 - N 1.400e-004 1.400e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.727 Charge balance - pe = -3.642 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 463 - Density (g/cm3) = 0.99739 - Volume (L) = 1.00349 - Activity of water = 1.000 - Ionic strength = 7.470e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.178e-003 - Total CO2 (mol/kg) = 7.124e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 - Total H = 1.110169e+002 - Total O = 5.552298e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.034e-007 1.876e-007 -6.692 -6.727 -0.035 0.00 - OH- 5.916e-008 5.394e-008 -7.228 -7.268 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.000e-003 - CH4 1.000e-003 1.002e-003 -3.000 -2.999 0.001 32.22 -C(4) 7.124e-003 - HCO3- 5.059e-003 4.632e-003 -2.296 -2.334 -0.038 24.67 - CO2 1.951e-003 1.954e-003 -2.710 -2.709 0.001 30.26 - CaHCO3+ 1.090e-004 9.996e-005 -3.962 -4.000 -0.038 9.71 - CaCO3 3.285e-006 3.290e-006 -5.484 -5.483 0.001 -14.60 - CO3-2 1.647e-006 1.158e-006 -5.783 -5.936 -0.153 -4.15 -Ca 2.519e-003 - Ca+2 2.407e-003 1.691e-003 -2.619 -2.772 -0.153 -17.97 - CaHCO3+ 1.090e-004 9.996e-005 -3.962 -4.000 -0.038 9.71 - CaCO3 3.285e-006 3.290e-006 -5.484 -5.483 0.001 -14.60 - CaOH+ 1.638e-009 1.496e-009 -8.786 -8.825 -0.039 (0) -H(0) 9.552e-010 - H2 4.776e-010 4.784e-010 -9.321 -9.320 0.001 28.61 -N(-3) 1.398e-004 - NH4+ 1.394e-004 1.268e-004 -3.856 -3.897 -0.041 (0) - NH3 3.844e-007 3.850e-007 -6.415 -6.414 0.001 (0) -N(0) 2.490e-007 - N2 1.245e-007 1.247e-007 -6.905 -6.904 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.400 -62.440 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.800 -84.840 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.741 -73.740 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.37 -8.71 -8.34 CaCO3 - Calcite -0.23 -8.71 -8.48 CaCO3 - CH4(g) -0.16 -3.00 -2.84 CH4 - CO2(g) -1.25 -2.71 -1.46 CO2 - H2(g) -6.22 -9.32 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.73 -6.90 -3.18 N2 - NH3(g) -8.18 -6.41 1.77 NH3 - O2(g) -70.85 -73.74 -2.89 O2 - - -Reaction step 3. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 3.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.76e-003 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99727 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.00 9.991e-001 0.998 0.000e+000 7.201e-005 7.201e-005 -CO2(g) -1.16 6.906e-002 0.994 0.000e+000 4.977e-006 4.977e-006 -H2O(g) -1.50 3.157e-002 0.995 0.000e+000 2.275e-006 2.275e-006 -N2(g) -3.59 2.586e-004 1.000 0.000e+000 1.864e-008 1.864e-008 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.047e-003 9.046e-003 - Ca 2.519e-003 2.519e-003 - N 2.100e-004 2.100e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.647 Charge balance - pe = -3.571 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 466 - Density (g/cm3) = 0.99740 - Volume (L) = 1.00356 - Activity of water = 1.000 - Ionic strength = 7.539e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.248e-003 - Total CO2 (mol/kg) = 7.619e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110188e+002 - Total O = 5.552397e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.444e-007 2.254e-007 -6.612 -6.647 -0.035 0.00 - OH- 4.926e-008 4.490e-008 -7.307 -7.348 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.428e-003 - CH4 1.428e-003 1.431e-003 -2.845 -2.844 0.001 32.22 -C(4) 7.619e-003 - HCO3- 5.129e-003 4.695e-003 -2.290 -2.328 -0.038 24.67 - CO2 2.375e-003 2.380e-003 -2.624 -2.624 0.001 30.26 - CaHCO3+ 1.103e-004 1.011e-004 -3.957 -3.995 -0.038 9.71 - CaCO3 2.766e-006 2.771e-006 -5.558 -5.557 0.001 -14.60 - CO3-2 1.391e-006 9.770e-007 -5.857 -6.010 -0.153 -4.15 -Ca 2.519e-003 - Ca+2 2.406e-003 1.688e-003 -2.619 -2.773 -0.154 -17.96 - CaHCO3+ 1.103e-004 1.011e-004 -3.957 -3.995 -0.038 9.71 - CaCO3 2.766e-006 2.771e-006 -5.558 -5.557 0.001 -14.60 - CaOH+ 1.362e-009 1.243e-009 -8.866 -8.906 -0.040 (0) -H(0) 9.940e-010 - H2 4.970e-010 4.979e-010 -9.304 -9.303 0.001 28.61 -N(-3) 2.096e-004 - NH4+ 2.091e-004 1.902e-004 -3.680 -3.721 -0.041 (0) - NH3 4.800e-007 4.808e-007 -6.319 -6.318 0.001 (0) -N(0) 3.444e-007 - N2 1.722e-007 1.725e-007 -6.764 -6.763 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.435 -62.475 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.852 -84.893 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.775 -73.774 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.45 -8.78 -8.34 CaCO3 - Calcite -0.30 -8.78 -8.48 CaCO3 - CH4(g) -0.00 -2.84 -2.84 CH4 Pressure 1.0 atm, phi 0.998. - CO2(g) -1.16 -2.62 -1.46 CO2 Pressure 0.1 atm, phi 0.994. - H2(g) -6.20 -9.30 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. - N2(g) -3.59 -6.76 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.09 -6.32 1.77 NH3 - O2(g) -70.88 -73.77 -2.89 O2 - - -Reaction step 4. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 4.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.45e-002 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99723 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.01 9.877e-001 0.998 0.000e+000 5.885e-004 5.885e-004 -CO2(g) -1.10 8.032e-002 0.994 0.000e+000 4.786e-005 4.786e-005 -H2O(g) -1.50 3.157e-002 0.995 0.000e+000 1.881e-005 1.881e-005 -N2(g) -3.41 3.926e-004 1.000 0.000e+000 2.340e-007 2.340e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 9.487e-003 9.487e-003 - Ca 2.519e-003 2.519e-003 - N 2.795e-004 2.795e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.587 Charge balance - pe = -3.502 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 469 - Density (g/cm3) = 0.99741 - Volume (L) = 1.00359 - Activity of water = 1.000 - Ionic strength = 7.606e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 5.317e-003 - Total CO2 (mol/kg) = 8.076e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110189e+002 - Total O = 5.552487e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.807e-007 2.587e-007 -6.552 -6.587 -0.035 0.00 - OH- 4.293e-008 3.912e-008 -7.367 -7.408 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.412e-003 - CH4 1.412e-003 1.414e-003 -2.850 -2.849 0.001 32.22 -C(4) 8.076e-003 - HCO3- 5.198e-003 4.757e-003 -2.284 -2.323 -0.039 24.67 - CO2 2.762e-003 2.767e-003 -2.559 -2.558 0.001 30.26 - CaHCO3+ 1.116e-004 1.023e-004 -3.952 -3.990 -0.038 9.72 - CaCO3 2.437e-006 2.441e-006 -5.613 -5.612 0.001 -14.60 - CO3-2 1.229e-006 8.623e-007 -5.910 -6.064 -0.154 -4.15 -Ca 2.519e-003 - Ca+2 2.405e-003 1.685e-003 -2.619 -2.773 -0.154 -17.96 - CaHCO3+ 1.116e-004 1.023e-004 -3.952 -3.990 -0.038 9.72 - CaCO3 2.437e-006 2.441e-006 -5.613 -5.612 0.001 -14.60 - CaOH+ 1.184e-009 1.081e-009 -8.926 -8.966 -0.040 (0) -H(0) 9.544e-010 - H2 4.772e-010 4.781e-010 -9.321 -9.321 0.001 28.61 -N(-3) 2.790e-004 - NH4+ 2.785e-004 2.531e-004 -3.555 -3.597 -0.042 (0) - NH3 5.565e-007 5.574e-007 -6.255 -6.254 0.001 (0) -N(0) 5.230e-007 - N2 2.615e-007 2.620e-007 -6.583 -6.582 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.377 -62.418 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.777 -84.818 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.740 -73.739 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.50 -8.84 -8.34 CaCO3 - Calcite -0.36 -8.84 -8.48 CaCO3 - CH4(g) -0.01 -2.85 -2.84 CH4 Pressure 1.0 atm, phi 0.998. - CO2(g) -1.10 -2.56 -1.46 CO2 Pressure 0.1 atm, phi 0.994. - H2(g) -6.22 -9.32 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. - N2(g) -3.41 -6.58 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.02 -6.25 1.77 NH3 - O2(g) -70.85 -73.74 -2.89 O2 - - -Reaction step 5. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 8.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 6.84e-002 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99711 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.02 9.455e-001 0.998 0.000e+000 2.651e-003 2.651e-003 -CO2(g) -0.91 1.219e-001 0.994 0.000e+000 3.418e-004 3.418e-004 -H2O(g) -1.50 3.158e-002 0.995 0.000e+000 8.855e-005 8.855e-005 -N2(g) -2.98 1.042e-003 1.000 0.000e+000 2.922e-006 2.922e-006 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.113e-002 1.113e-002 - Ca 2.519e-003 2.519e-003 - N 5.542e-004 5.542e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.428 Charge balance - pe = -3.317 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 479 - Density (g/cm3) = 0.99744 - Volume (L) = 1.00371 - Activity of water = 1.000 - Ionic strength = 7.872e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 5.591e-003 - Total CO2 (mol/kg) = 9.779e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.110193e+002 - Total O = 5.552821e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.058e-007 3.737e-007 -6.392 -6.428 -0.036 0.00 - OH- 2.977e-008 2.708e-008 -7.526 -7.567 -0.041 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.351e-003 - CH4 1.351e-003 1.354e-003 -2.869 -2.868 0.001 32.22 -C(4) 9.779e-003 - HCO3- 5.469e-003 4.998e-003 -2.262 -2.301 -0.039 24.67 - CO2 4.192e-003 4.199e-003 -2.378 -2.377 0.001 30.26 - CaHCO3+ 1.166e-004 1.067e-004 -3.933 -3.972 -0.039 9.72 - CaCO3 1.760e-006 1.764e-006 -5.754 -5.754 0.001 -14.60 - CO3-2 8.993e-007 6.273e-007 -6.046 -6.203 -0.156 -4.14 -Ca 2.519e-003 - Ca+2 2.401e-003 1.674e-003 -2.620 -2.776 -0.157 -17.96 - CaHCO3+ 1.166e-004 1.067e-004 -3.933 -3.972 -0.039 9.72 - CaCO3 1.760e-006 1.764e-006 -5.754 -5.754 0.001 -14.60 - CaOH+ 8.155e-010 7.431e-010 -9.089 -9.129 -0.040 (0) -H(0) 8.505e-010 - H2 4.253e-010 4.260e-010 -9.371 -9.371 0.001 28.61 -N(-3) 5.528e-004 - NH4+ 5.520e-004 5.009e-004 -3.258 -3.300 -0.042 (0) - NH3 7.626e-007 7.640e-007 -6.118 -6.117 0.001 (0) -N(0) 1.388e-006 - N2 6.940e-007 6.952e-007 -6.159 -6.158 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.249 -62.291 -0.042 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.599 -84.640 -0.042 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.640 -73.639 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.64 -8.98 -8.34 CaCO3 - Calcite -0.50 -8.98 -8.48 CaCO3 - CH4(g) -0.03 -2.87 -2.84 CH4 Pressure 0.9 atm, phi 0.998. - CO2(g) -0.92 -2.38 -1.46 CO2 Pressure 0.1 atm, phi 0.994. - H2(g) -6.27 -9.37 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. - N2(g) -2.98 -6.16 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.89 -6.12 1.77 NH3 - O2(g) -70.75 -73.64 -2.89 O2 - - -Reaction step 6. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 1.600e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.88e-001 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99690 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.06 8.757e-001 0.998 0.000e+000 6.766e-003 6.766e-003 -CO2(g) -0.72 1.899e-001 0.994 0.000e+000 1.468e-003 1.468e-003 -H2O(g) -1.50 3.159e-002 0.994 0.000e+000 2.441e-004 2.441e-004 -N2(g) -2.55 2.827e-003 1.000 0.000e+000 2.185e-005 2.185e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.389e-002 1.389e-002 - Ca 2.519e-003 2.519e-003 - N 1.076e-003 1.076e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.273 Charge balance - pe = -3.134 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 499 - Density (g/cm3) = 0.99750 - Volume (L) = 1.00392 - Activity of water = 1.000 - Ionic strength = 8.374e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 6.111e-003 - Total CO2 (mol/kg) = 1.264e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.110202e+002 - Total O = 5.553380e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.808e-007 5.337e-007 -6.236 -6.273 -0.037 0.00 - OH- 2.090e-008 1.896e-008 -7.680 -7.722 -0.042 -4.04 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.252e-003 - CH4 1.252e-003 1.254e-003 -2.903 -2.902 0.001 32.22 -C(4) 1.264e-002 - CO2 6.531e-003 6.543e-003 -2.185 -2.184 0.001 30.26 - HCO3- 5.980e-003 5.452e-003 -2.223 -2.263 -0.040 24.67 - CaHCO3+ 1.258e-004 1.149e-004 -3.900 -3.940 -0.040 9.72 - CaCO3 1.327e-006 1.329e-006 -5.877 -5.876 0.001 -14.60 - CO3-2 6.936e-007 4.792e-007 -6.159 -6.319 -0.161 -4.13 -Ca 2.519e-003 - Ca+2 2.392e-003 1.651e-003 -2.621 -2.782 -0.161 -17.95 - CaHCO3+ 1.258e-004 1.149e-004 -3.900 -3.940 -0.040 9.72 - CaCO3 1.327e-006 1.329e-006 -5.877 -5.876 0.001 -14.60 - CaOH+ 5.648e-010 5.134e-010 -9.248 -9.290 -0.041 (0) -H(0) 7.467e-010 - H2 3.734e-010 3.741e-010 -9.428 -9.427 0.001 28.61 -N(-3) 1.073e-003 - NH4+ 1.072e-003 9.696e-004 -2.970 -3.013 -0.043 (0) - NH3 1.033e-006 1.035e-006 -5.986 -5.985 0.001 (0) -N(0) 3.766e-006 - N2 1.883e-006 1.887e-006 -5.725 -5.724 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -62.101 -62.144 -0.043 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.394 -84.437 -0.043 29.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.527 -73.526 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.77 -9.10 -8.34 CaCO3 - Calcite -0.62 -9.10 -8.48 CaCO3 - CH4(g) -0.06 -2.90 -2.84 CH4 Pressure 0.9 atm, phi 0.998. - CO2(g) -0.72 -2.18 -1.46 CO2 Pressure 0.2 atm, phi 0.994. - H2(g) -6.33 -9.43 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994. - N2(g) -2.55 -5.72 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.75 -5.98 1.77 NH3 - O2(g) -70.63 -73.53 -2.89 O2 - - -Reaction step 7. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 3.200e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 4.69e-001 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99663 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.11 7.800e-001 0.998 0.000e+000 1.500e-002 1.500e-002 -CO2(g) -0.55 2.806e-001 0.994 0.000e+000 5.397e-003 5.397e-003 -H2O(g) -1.50 3.161e-002 0.994 0.000e+000 6.079e-004 6.079e-004 -N2(g) -2.11 7.836e-003 1.000 0.000e+000 1.507e-004 1.507e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.772e-002 1.772e-002 - Ca 2.519e-003 2.519e-003 - N 1.939e-003 1.939e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.159 Charge balance - pe = -2.993 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 531 - Density (g/cm3) = 0.99760 - Volume (L) = 1.00420 - Activity of water = 1.000 - Ionic strength = 9.201e-003 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 6.966e-003 - Total CO2 (mol/kg) = 1.661e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.110219e+002 - Total O = 5.554158e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.574e-007 6.938e-007 -6.121 -6.159 -0.038 0.00 - OH- 1.614e-008 1.459e-008 -7.792 -7.836 -0.044 -4.04 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.115e-003 - CH4 1.115e-003 1.117e-003 -2.953 -2.952 0.001 32.22 -C(4) 1.661e-002 - CO2 9.646e-003 9.667e-003 -2.016 -2.015 0.001 30.26 - HCO3- 6.822e-003 6.196e-003 -2.166 -2.208 -0.042 24.68 - CaHCO3+ 1.405e-004 1.278e-004 -3.852 -3.894 -0.041 9.72 - CaCO3 1.135e-006 1.137e-006 -5.945 -5.944 0.001 -14.60 - CO3-2 6.156e-007 4.189e-007 -6.211 -6.378 -0.167 -4.12 -Ca 2.519e-003 - Ca+2 2.377e-003 1.617e-003 -2.624 -2.791 -0.168 -17.94 - CaHCO3+ 1.405e-004 1.278e-004 -3.852 -3.894 -0.041 9.72 - CaCO3 1.135e-006 1.137e-006 -5.945 -5.944 0.001 -14.60 - CaOH+ 4.270e-010 3.866e-010 -9.370 -9.413 -0.043 (0) -H(0) 6.578e-010 - H2 3.289e-010 3.296e-010 -9.483 -9.482 0.001 28.61 -N(-3) 1.928e-003 - NH4+ 1.927e-003 1.736e-003 -2.715 -2.760 -0.045 (0) - NH3 1.423e-006 1.426e-006 -5.847 -5.846 0.001 (0) -N(0) 1.044e-005 - N2 5.218e-006 5.229e-006 -5.282 -5.282 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.910 -61.954 -0.045 25.03 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -84.148 -84.193 -0.045 29.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.417 -73.416 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.83 -9.17 -8.34 CaCO3 - Calcite -0.69 -9.17 -8.48 CaCO3 - CH4(g) -0.11 -2.95 -2.84 CH4 Pressure 0.8 atm, phi 0.998. - CO2(g) -0.55 -2.01 -1.46 CO2 Pressure 0.3 atm, phi 0.994. - H2(g) -6.38 -9.48 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994. - N2(g) -2.11 -5.28 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.62 -5.85 1.77 NH3 - O2(g) -70.52 -73.42 -2.89 O2 - - -Reaction step 8. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 6.400e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.13e+000 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99637 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.17 6.838e-001 0.998 0.000e+000 3.163e-002 3.163e-002 -CO2(g) -0.43 3.674e-001 0.994 0.000e+000 1.699e-002 1.699e-002 -H2O(g) -1.50 3.162e-002 0.993 0.000e+000 1.463e-003 1.463e-003 -N2(g) -1.76 1.724e-002 1.000 0.000e+000 7.973e-004 7.973e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.150e-002 2.150e-002 - Ca 2.519e-003 2.519e-003 - N 2.886e-003 2.885e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.095 Charge balance - pe = -2.907 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 566 - Density (g/cm3) = 0.99769 - Volume (L) = 1.00448 - Activity of water = 1.000 - Ionic strength = 1.010e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 7.901e-003 - Total CO2 (mol/kg) = 2.052e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110244e+002 - Total O = 5.554953e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 8.800e-007 8.035e-007 -6.055 -6.095 -0.040 0.00 - OH- 1.400e-008 1.259e-008 -7.854 -7.900 -0.046 -4.03 - H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 -C(-4) 9.770e-004 - CH4 9.770e-004 9.792e-004 -3.010 -3.009 0.001 32.22 -C(4) 2.052e-002 - CO2 1.263e-002 1.266e-002 -1.899 -1.898 0.001 30.26 - HCO3- 7.741e-003 7.003e-003 -2.111 -2.155 -0.044 24.69 - CaHCO3+ 1.559e-004 1.413e-004 -3.807 -3.850 -0.043 9.72 - CaCO3 1.083e-006 1.086e-006 -5.965 -5.964 0.001 -14.60 - CO3-2 6.103e-007 4.088e-007 -6.214 -6.389 -0.174 -4.10 -Ca 2.519e-003 - Ca+2 2.362e-003 1.581e-003 -2.627 -2.801 -0.174 -17.93 - CaHCO3+ 1.559e-004 1.413e-004 -3.807 -3.850 -0.043 9.72 - CaCO3 1.083e-006 1.086e-006 -5.965 -5.964 0.001 -14.60 - CaOH+ 3.621e-010 3.264e-010 -9.441 -9.486 -0.045 (0) -H(0) 5.949e-010 - H2 2.975e-010 2.982e-010 -9.527 -9.526 0.001 28.61 -N(-3) 2.863e-003 - NH4+ 2.861e-003 2.565e-003 -2.543 -2.591 -0.047 (0) - NH3 1.815e-006 1.819e-006 -5.741 -5.740 0.001 (0) -N(0) 2.295e-005 - N2 1.148e-005 1.150e-005 -4.940 -4.939 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.735 -61.782 -0.047 25.03 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.930 -83.976 -0.047 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.330 -73.329 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.85 -9.19 -8.34 CaCO3 - Calcite -0.71 -9.19 -8.48 CaCO3 - CH4(g) -0.17 -3.01 -2.84 CH4 Pressure 0.7 atm, phi 0.998. - CO2(g) -0.44 -1.90 -1.46 CO2 Pressure 0.4 atm, phi 0.994. - H2(g) -6.42 -9.53 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.51 -5.74 1.77 NH3 - O2(g) -70.44 -73.33 -2.89 O2 - - -Reaction step 9. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 1.250e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 2.51e+000 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99620 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.21 6.187e-001 0.998 0.000e+000 6.361e-002 6.361e-002 -CO2(g) -0.37 4.240e-001 0.994 0.000e+000 4.359e-002 4.359e-002 -H2O(g) -1.50 3.163e-002 0.993 0.000e+000 3.251e-003 3.251e-003 -N2(g) -1.59 2.565e-002 1.001 0.000e+000 2.636e-003 2.636e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.393e-002 2.393e-002 - Ca 2.519e-003 2.519e-003 - N 3.477e-003 3.477e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.063 Charge balance - pe = -2.862 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 588 - Density (g/cm3) = 0.99775 - Volume (L) = 1.00468 - Activity of water = 0.999 - Ionic strength = 1.067e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 8.481e-003 - Total CO2 (mol/kg) = 2.305e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 23 - Total H = 1.110278e+002 - Total O = 5.555556e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.498e-007 8.655e-007 -6.022 -6.063 -0.040 0.00 - OH- 1.303e-008 1.169e-008 -7.885 -7.932 -0.047 -4.03 - H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 -C(-4) 8.840e-004 - CH4 8.840e-004 8.861e-004 -3.054 -3.053 0.001 32.22 -C(4) 2.305e-002 - CO2 1.457e-002 1.461e-002 -1.837 -1.835 0.001 30.26 - HCO3- 8.312e-003 7.502e-003 -2.080 -2.125 -0.045 24.69 - CaHCO3+ 1.652e-004 1.493e-004 -3.782 -3.826 -0.044 9.73 - CaCO3 1.063e-006 1.066e-006 -5.973 -5.972 0.001 -14.60 - CO3-2 6.126e-007 4.065e-007 -6.213 -6.391 -0.178 -4.08 -Ca 2.519e-003 - Ca+2 2.353e-003 1.560e-003 -2.628 -2.807 -0.178 -17.92 - CaHCO3+ 1.652e-004 1.493e-004 -3.782 -3.826 -0.044 9.73 - CaCO3 1.063e-006 1.066e-006 -5.973 -5.972 0.001 -14.60 - CaOH+ 3.325e-010 2.990e-010 -9.478 -9.524 -0.046 (0) -H(0) 5.598e-010 - H2 2.799e-010 2.806e-010 -9.553 -9.552 0.001 28.61 -N(-3) 3.443e-003 - NH4+ 3.441e-003 3.077e-003 -2.463 -2.512 -0.049 (0) - NH3 2.021e-006 2.026e-006 -5.694 -5.693 0.001 (0) -N(0) 3.415e-005 - N2 1.708e-005 1.712e-005 -4.768 -4.767 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.640 -61.688 -0.048 25.03 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.809 -83.856 -0.048 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.278 -73.277 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.86 -9.20 -8.34 CaCO3 - Calcite -0.72 -9.20 -8.48 CaCO3 - CH4(g) -0.21 -3.05 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.38 -1.84 -1.46 CO2 Pressure 0.4 atm, phi 0.994. - H2(g) -6.45 -9.55 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.59 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.46 -5.69 1.77 NH3 - O2(g) -70.38 -73.28 -2.89 O2 - - -Reaction step 10. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 2.500e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 5.42e+000 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99611 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.24 5.813e-001 0.998 0.000e+000 1.293e-001 1.293e-001 -CO2(g) -0.34 4.563e-001 0.994 0.000e+000 1.015e-001 1.015e-001 -H2O(g) -1.50 3.163e-002 0.993 0.000e+000 7.038e-003 7.038e-003 -N2(g) -1.51 3.083e-002 1.001 0.000e+000 6.860e-003 6.860e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.528e-002 2.528e-002 - Ca 2.519e-003 2.519e-003 - N 3.780e-003 3.780e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.045 Charge balance - pe = -2.837 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 599 - Density (g/cm3) = 0.99778 - Volume (L) = 1.00482 - Activity of water = 0.999 - Ionic strength = 1.095e-002 - Mass of water (kg) = 9.999e-001 - Total alkalinity (eq/kg) = 8.777e-003 - Total CO2 (mol/kg) = 2.445e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.110335e+002 - Total O = 5.556092e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.895e-007 9.009e-007 -6.005 -6.045 -0.041 0.00 - OH- 1.253e-008 1.123e-008 -7.902 -7.950 -0.048 -4.03 - H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 -C(-4) 8.304e-004 - CH4 8.304e-004 8.325e-004 -3.081 -3.080 0.001 32.22 -C(4) 2.445e-002 - CO2 1.568e-002 1.572e-002 -1.805 -1.804 0.001 30.26 - HCO3- 8.603e-003 7.756e-003 -2.065 -2.110 -0.045 24.70 - CaHCO3+ 1.698e-004 1.534e-004 -3.770 -3.814 -0.044 9.73 - CaCO3 1.049e-006 1.051e-006 -5.979 -5.978 0.001 -14.60 - CO3-2 6.113e-007 4.038e-007 -6.214 -6.394 -0.180 -4.08 -Ca 2.519e-003 - Ca+2 2.348e-003 1.550e-003 -2.629 -2.810 -0.180 -17.91 - CaHCO3+ 1.698e-004 1.534e-004 -3.770 -3.814 -0.044 9.73 - CaCO3 1.049e-006 1.051e-006 -5.979 -5.978 0.001 -14.60 - CaOH+ 3.178e-010 2.854e-010 -9.498 -9.545 -0.047 (0) -H(0) 5.410e-010 - H2 2.705e-010 2.712e-010 -9.568 -9.567 0.001 28.61 -N(-3) 3.739e-003 - NH4+ 3.737e-003 3.337e-003 -2.427 -2.477 -0.049 (0) - NH3 2.106e-006 2.111e-006 -5.677 -5.675 0.001 (0) -N(0) 4.106e-005 - N2 2.053e-005 2.058e-005 -4.688 -4.687 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.595 -61.643 -0.048 25.04 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.749 -83.797 -0.048 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.248 -73.247 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.87 -9.20 -8.34 CaCO3 - Calcite -0.72 -9.20 -8.48 CaCO3 - CH4(g) -0.24 -3.08 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.34 -1.80 -1.46 CO2 Pressure 0.5 atm, phi 0.994. - H2(g) -6.47 -9.57 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.45 -5.68 1.77 NH3 - O2(g) -70.35 -73.25 -2.89 O2 - - -Reaction step 11. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 5.000e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 1.13e+001 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99606 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.25 5.622e-001 0.998 0.000e+000 2.609e-001 2.609e-001 -CO2(g) -0.33 4.726e-001 0.994 0.000e+000 2.193e-001 2.193e-001 -H2O(g) -1.50 3.164e-002 0.993 0.000e+000 1.468e-002 1.468e-002 -N2(g) -1.48 3.349e-002 1.001 0.000e+000 1.554e-002 1.554e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.596e-002 2.596e-002 - Ca 2.519e-003 2.519e-003 - N 3.923e-003 3.923e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.037 Charge balance - pe = -2.825 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 604 - Density (g/cm3) = 0.99780 - Volume (L) = 1.00497 - Activity of water = 0.999 - Ionic strength = 1.109e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.915e-003 - Total CO2 (mol/kg) = 2.515e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110446e+002 - Total O = 5.556770e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.010e-006 9.192e-007 -5.996 -6.037 -0.041 0.00 - OH- 1.229e-008 1.101e-008 -7.910 -7.958 -0.048 -4.03 - H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 -C(-4) 8.032e-004 - CH4 8.032e-004 8.052e-004 -3.095 -3.094 0.001 32.22 -C(4) 2.515e-002 - CO2 1.624e-002 1.628e-002 -1.789 -1.788 0.001 30.26 - HCO3- 8.739e-003 7.874e-003 -2.059 -2.104 -0.045 24.70 - CaHCO3+ 1.720e-004 1.552e-004 -3.765 -3.809 -0.044 9.73 - CaCO3 1.040e-006 1.043e-006 -5.983 -5.982 0.001 -14.60 - CO3-2 6.095e-007 4.018e-007 -6.215 -6.396 -0.181 -4.08 -Ca 2.519e-003 - Ca+2 2.346e-003 1.545e-003 -2.630 -2.811 -0.181 -17.91 - CaHCO3+ 1.720e-004 1.552e-004 -3.765 -3.809 -0.044 9.73 - CaCO3 1.040e-006 1.043e-006 -5.983 -5.982 0.001 -14.60 - CaOH+ 3.106e-010 2.788e-010 -9.508 -9.555 -0.047 (0) -H(0) 5.318e-010 - H2 2.659e-010 2.666e-010 -9.575 -9.574 0.001 28.61 -N(-3) 3.878e-003 - NH4+ 3.876e-003 3.459e-003 -2.412 -2.461 -0.049 (0) - NH3 2.139e-006 2.144e-006 -5.670 -5.669 0.001 (0) -N(0) 4.460e-005 - N2 2.230e-005 2.236e-005 -4.652 -4.651 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.574 -61.623 -0.049 25.04 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.720 -83.769 -0.049 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.233 -73.232 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.87 -9.21 -8.34 CaCO3 - Calcite -0.73 -9.21 -8.48 CaCO3 - CH4(g) -0.25 -3.09 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.33 -1.79 -1.46 CO2 Pressure 0.5 atm, phi 0.994. - H2(g) -6.47 -9.57 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.47 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.44 -5.67 1.77 NH3 - O2(g) -70.34 -73.23 -2.89 O2 - - -Reaction step 12. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Fixed-pressure gas phase -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.10 atmospheres (Peng-Robinson calculation) - Gas volume: 2.31e+001 liters - Molar volume: 2.22e+001 liters/mole - P * Vm / RT: 0.99604 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.26 5.527e-001 0.998 0.000e+000 5.240e-001 5.240e-001 -CO2(g) -0.32 4.808e-001 0.994 0.000e+000 4.558e-001 4.558e-001 -H2O(g) -1.50 3.164e-002 0.993 0.000e+000 2.999e-002 2.999e-002 -N2(g) -1.46 3.481e-002 1.001 0.000e+000 3.300e-002 3.300e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.629e-002 2.629e-002 - Ca 2.518e-003 2.519e-003 - N 3.991e-003 3.991e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.032 Charge balance - pe = -2.818 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 606 - Density (g/cm3) = 0.99780 - Volume (L) = 1.00519 - Activity of water = 0.999 - Ionic strength = 1.115e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 8.981e-003 - Total CO2 (mol/kg) = 2.550e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110665e+002 - Total O = 5.557929e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.021e-006 9.285e-007 -5.991 -6.032 -0.041 0.00 - OH- 1.217e-008 1.090e-008 -7.915 -7.963 -0.048 -4.03 - H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.07 -C(-4) 7.896e-004 - CH4 7.896e-004 7.916e-004 -3.103 -3.101 0.001 32.22 -C(4) 2.550e-002 - CO2 1.652e-002 1.656e-002 -1.782 -1.781 0.001 30.26 - HCO3- 8.803e-003 7.930e-003 -2.055 -2.101 -0.045 24.70 - CaHCO3+ 1.730e-004 1.561e-004 -3.762 -3.807 -0.045 9.73 - CaCO3 1.035e-006 1.038e-006 -5.985 -5.984 0.001 -14.60 - CO3-2 6.083e-007 4.006e-007 -6.216 -6.397 -0.181 -4.08 -Ca 2.518e-003 - Ca+2 2.344e-003 1.543e-003 -2.630 -2.812 -0.182 -17.91 - CaHCO3+ 1.730e-004 1.561e-004 -3.762 -3.807 -0.045 9.73 - CaCO3 1.035e-006 1.038e-006 -5.985 -5.984 0.001 -14.60 - CaOH+ 3.071e-010 2.756e-010 -9.513 -9.560 -0.047 (0) -H(0) 5.273e-010 - H2 2.636e-010 2.643e-010 -9.579 -9.578 0.001 28.61 -N(-3) 3.944e-003 - NH4+ 3.942e-003 3.517e-003 -2.404 -2.454 -0.050 (0) - NH3 2.153e-006 2.158e-006 -5.667 -5.666 0.001 (0) -N(0) 4.636e-005 - N2 2.318e-005 2.324e-005 -4.635 -4.634 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.565 -61.613 -0.049 25.04 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.707 -83.756 -0.049 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.226 -73.225 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.87 -9.21 -8.34 CaCO3 - Calcite -0.73 -9.21 -8.48 CaCO3 - CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.32 -1.78 -1.46 CO2 Pressure 0.5 atm, phi 0.994. - H2(g) -6.48 -9.58 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. - N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.44 -5.67 1.77 NH3 - O2(g) -70.33 -73.22 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - USE solution 1 - USE reaction 1 - GAS_PHASE 1 Fixed volume gas phase - fixed_volume - volume 23.19 - CO2(g) 0.0 - CH4(g) 0.0 - N2(g) 0.0 - H2O(g) 0.0 - equilibrate 1 - USER_GRAPH 1 - -headings Fixed_Volume: CH4 CO2 N2 H2O - -start - 10 mM_OM = RXN * 1e3 - 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 - 30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle - 40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle - 50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle - 60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5 - -end - USER_GRAPH 2 - -headings Fixed_V:...Pressure Fixed_V:...Volume - -start - 10 mM_OM = RXN * 1e3 - 20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)") - 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle - 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 - -end - END --------------------------------------------------------- -Beginning of initial gas_phase-composition calculations. --------------------------------------------------------- - -Gas_Phase 1. Fixed volume gas phase - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.06 atmospheres - Gas volume: 2.32e+001 liters - Molar volume: 3.88e+002 liters/mole - - Moles in gas - ---------------------------------- -Component log P P Initial Final Delta - -CH4(g) -21.50 3.135e-022 2.972e-022 2.972e-022 0.000e+000 -CO2(g) -1.50 3.162e-002 2.997e-002 2.997e-002 0.000e+000 -H2O(g) -1.50 3.141e-002 2.977e-002 2.977e-002 0.000e+000 -N2(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000 - -WARNING: While initializing gas phase composition by equilibrating: - Found definitions of gas' critical temperature and pressure. - Going to use Peng-Robinson in subsequent calculations. - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 1.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.06 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.81e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -3.26 5.529e-004 1.000 2.972e-022 5.243e-004 5.243e-004 -CO2(g) -1.49 3.208e-002 1.000 2.997e-002 3.042e-002 4.560e-004 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.337e-005 -N2(g) -4.45 3.529e-005 1.000 0.000e+000 3.347e-005 3.347e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.143e-003 6.143e-003 - Ca 2.519e-003 2.519e-003 - N 3.065e-006 3.065e-006 - -----------------------------Description of solution---------------------------- - - pH = 6.960 Charge balance - pe = -3.518 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99734 - Volume (L) = 1.00338 - Activity of water = 1.000 - Ionic strength = 7.334e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.041e-003 - Total CO2 (mol/kg) = 6.142e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.06 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110125e+002 - Total O = 5.552103e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.188e-007 1.097e-007 -6.925 -6.960 -0.035 0.00 - OH- 1.011e-007 9.227e-008 -6.995 -7.035 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 7.925e-007 - CH4 7.925e-007 7.939e-007 -6.101 -6.100 0.001 32.22 -C(4) 6.142e-003 - HCO3- 4.918e-003 4.507e-003 -2.308 -2.346 -0.038 24.66 - CO2 1.110e-003 1.112e-003 -2.955 -2.954 0.001 30.25 - CaHCO3+ 1.063e-004 9.755e-005 -3.973 -4.011 -0.037 9.71 - CaCO3 5.483e-006 5.492e-006 -5.261 -5.260 0.001 -14.61 - CO3-2 2.733e-006 1.927e-006 -5.563 -5.715 -0.152 -4.17 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.063e-004 9.755e-005 -3.973 -4.011 -0.037 9.71 - CaCO3 5.483e-006 5.492e-006 -5.261 -5.260 0.001 -14.61 - CaOH+ 2.809e-009 2.567e-009 -8.552 -8.591 -0.039 (0) -H(0) 1.846e-010 - H2 9.228e-011 9.244e-011 -10.035 -10.034 0.001 28.61 -N(-3) 3.018e-006 - NH4+ 3.004e-006 2.735e-006 -5.522 -5.563 -0.041 (0) - NH3 1.419e-008 1.421e-008 -7.848 -7.847 0.001 (0) -N(0) 4.703e-008 - N2 2.351e-008 2.355e-008 -7.629 -7.628 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.458 -61.498 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.144 -83.184 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.313 -72.312 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.15 -8.49 -8.34 CaCO3 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -3.26 -6.10 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.93 -10.03 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -9.62 -7.85 1.77 NH3 - O2(g) -69.42 -72.31 -2.89 O2 - - -Reaction step 2. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 2.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.07 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.75e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.96 1.106e-003 1.000 2.972e-022 1.049e-003 1.049e-003 -CO2(g) -1.49 3.256e-002 1.000 2.997e-002 3.088e-002 9.115e-004 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.367e-005 -N2(g) -4.15 7.081e-005 1.000 0.000e+000 6.716e-005 6.716e-005 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.163e-003 6.163e-003 - Ca 2.519e-003 2.519e-003 - N 5.688e-006 5.688e-006 - -----------------------------Description of solution---------------------------- - - pH = 6.954 Charge balance - pe = -3.548 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99734 - Volume (L) = 1.00338 - Activity of water = 1.000 - Ionic strength = 7.336e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.044e-003 - Total CO2 (mol/kg) = 6.162e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.07 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110126e+002 - Total O = 5.552112e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.206e-007 1.113e-007 -6.919 -6.954 -0.035 0.00 - OH- 9.969e-008 9.096e-008 -7.001 -7.041 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.585e-006 - CH4 1.585e-006 1.588e-006 -5.800 -5.799 0.001 32.22 -C(4) 6.162e-003 - HCO3- 4.921e-003 4.509e-003 -2.308 -2.346 -0.038 24.66 - CO2 1.126e-003 1.128e-003 -2.948 -2.948 0.001 30.25 - CaHCO3+ 1.064e-004 9.760e-005 -3.973 -4.011 -0.037 9.71 - CaCO3 5.408e-006 5.417e-006 -5.267 -5.266 0.001 -14.61 - CO3-2 2.696e-006 1.901e-006 -5.569 -5.721 -0.152 -4.17 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.064e-004 9.760e-005 -3.973 -4.011 -0.037 9.71 - CaCO3 5.408e-006 5.417e-006 -5.267 -5.266 0.001 -14.61 - CaOH+ 2.769e-009 2.530e-009 -8.558 -8.597 -0.039 (0) -H(0) 2.187e-010 - H2 1.093e-010 1.095e-010 -9.961 -9.960 0.001 28.61 -N(-3) 5.594e-006 - NH4+ 5.568e-006 5.068e-006 -5.254 -5.295 -0.041 (0) - NH3 2.592e-008 2.596e-008 -7.586 -7.586 0.001 (0) -N(0) 9.437e-008 - N2 4.718e-008 4.726e-008 -7.326 -7.325 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.423 -61.463 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.183 -83.223 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.460 -72.459 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.16 -8.49 -8.34 CaCO3 - Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -2.96 -5.80 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.86 -9.96 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -9.36 -7.59 1.77 NH3 - O2(g) -69.57 -72.46 -2.89 O2 - - -Reaction step 3. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 3.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.07 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.69e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.78 1.659e-003 1.000 2.972e-022 1.573e-003 1.573e-003 -CO2(g) -1.48 3.304e-002 1.000 2.997e-002 3.134e-002 1.367e-003 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.397e-005 -N2(g) -3.97 1.064e-004 1.000 0.000e+000 1.009e-004 1.009e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.183e-003 6.183e-003 - Ca 2.519e-003 2.519e-003 - N 8.193e-006 8.193e-006 - -----------------------------Description of solution---------------------------- - - pH = 6.948 Charge balance - pe = -3.564 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99735 - Volume (L) = 1.00338 - Activity of water = 1.000 - Ionic strength = 7.339e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.046e-003 - Total CO2 (mol/kg) = 6.181e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.07 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110127e+002 - Total O = 5.552120e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.223e-007 1.128e-007 -6.913 -6.948 -0.035 0.00 - OH- 9.829e-008 8.969e-008 -7.007 -7.047 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 2.378e-006 - CH4 2.378e-006 2.382e-006 -5.624 -5.623 0.001 32.22 -C(4) 6.181e-003 - HCO3- 4.924e-003 4.512e-003 -2.308 -2.346 -0.038 24.66 - CO2 1.143e-003 1.145e-003 -2.942 -2.941 0.001 30.25 - CaHCO3+ 1.064e-004 9.765e-005 -3.973 -4.010 -0.037 9.71 - CaCO3 5.335e-006 5.344e-006 -5.273 -5.272 0.001 -14.61 - CO3-2 2.659e-006 1.875e-006 -5.575 -5.727 -0.152 -4.17 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 - CaHCO3+ 1.064e-004 9.765e-005 -3.973 -4.010 -0.037 9.71 - CaCO3 5.335e-006 5.344e-006 -5.273 -5.272 0.001 -14.61 - CaOH+ 2.730e-009 2.495e-009 -8.564 -8.603 -0.039 (0) -H(0) 2.411e-010 - H2 1.206e-010 1.208e-010 -9.919 -9.918 0.001 28.61 -N(-3) 8.051e-006 - NH4+ 8.015e-006 7.296e-006 -5.096 -5.137 -0.041 (0) - NH3 3.678e-008 3.685e-008 -7.434 -7.434 0.001 (0) -N(0) 1.418e-007 - N2 7.089e-008 7.101e-008 -7.149 -7.149 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.405 -61.445 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.207 -83.247 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.545 -72.544 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.16 -8.50 -8.34 CaCO3 - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -2.78 -5.62 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.48 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.82 -9.92 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -9.20 -7.43 1.77 NH3 - O2(g) -69.65 -72.54 -2.89 O2 - - -Reaction step 4. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 4.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.07 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.63e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.66 2.212e-003 1.000 2.972e-022 2.098e-003 2.098e-003 -CO2(g) -1.47 3.352e-002 1.000 2.997e-002 3.179e-002 1.823e-003 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.427e-005 -N2(g) -3.85 1.420e-004 1.000 0.000e+000 1.347e-004 1.347e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.203e-003 6.203e-003 - Ca 2.519e-003 2.519e-003 - N 1.064e-005 1.064e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.942 Charge balance - pe = -3.572 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99735 - Volume (L) = 1.00338 - Activity of water = 1.000 - Ionic strength = 7.341e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.048e-003 - Total CO2 (mol/kg) = 6.200e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.07 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 - Total H = 1.110128e+002 - Total O = 5.552129e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.240e-007 1.144e-007 -6.907 -6.942 -0.035 0.00 - OH- 9.693e-008 8.845e-008 -7.014 -7.053 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 3.171e-006 - CH4 3.171e-006 3.176e-006 -5.499 -5.498 0.001 32.22 -C(4) 6.200e-003 - HCO3- 4.926e-003 4.514e-003 -2.307 -2.345 -0.038 24.66 - CO2 1.159e-003 1.161e-003 -2.936 -2.935 0.001 30.25 - CaHCO3+ 1.065e-004 9.769e-005 -3.973 -4.010 -0.037 9.71 - CaCO3 5.263e-006 5.272e-006 -5.279 -5.278 0.001 -14.61 - CO3-2 2.624e-006 1.850e-006 -5.581 -5.733 -0.152 -4.17 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.065e-004 9.769e-005 -3.973 -4.010 -0.037 9.71 - CaCO3 5.263e-006 5.272e-006 -5.279 -5.278 0.001 -14.61 - CaOH+ 2.692e-009 2.460e-009 -8.570 -8.609 -0.039 (0) -H(0) 2.582e-010 - H2 1.291e-010 1.293e-010 -9.889 -9.888 0.001 28.61 -N(-3) 1.045e-005 - NH4+ 1.040e-005 9.469e-006 -4.983 -5.024 -0.041 (0) - NH3 4.708e-008 4.716e-008 -7.327 -7.326 0.001 (0) -N(0) 1.893e-007 - N2 9.463e-008 9.479e-008 -7.024 -7.023 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.392 -61.433 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.224 -83.264 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.604 -72.603 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.17 -8.50 -8.34 CaCO3 - Calcite -0.02 -8.50 -8.48 CaCO3 - CH4(g) -2.66 -5.50 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.47 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.79 -9.89 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -9.10 -7.33 1.77 NH3 - O2(g) -69.71 -72.60 -2.89 O2 - - -Reaction step 5. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 8.000e-003 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.07 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.42e+002 liters/mole - P * Vm / RT: 0.99943 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.35 4.425e-003 1.000 2.972e-022 4.196e-003 4.196e-003 -CO2(g) -1.45 3.544e-002 1.000 2.997e-002 3.361e-002 3.645e-003 -H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.547e-005 -N2(g) -3.55 2.846e-004 1.000 0.000e+000 2.699e-004 2.699e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.282e-003 6.282e-003 - Ca 2.519e-003 2.519e-003 - N 2.020e-005 2.020e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.918 Charge balance - pe = -3.584 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 458 - Density (g/cm3) = 0.99735 - Volume (L) = 1.00339 - Activity of water = 1.000 - Ionic strength = 7.351e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.058e-003 - Total CO2 (mol/kg) = 6.276e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.07 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 - Total H = 1.110132e+002 - Total O = 5.552165e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.308e-007 1.207e-007 -6.883 -6.918 -0.035 0.00 - OH- 9.187e-008 8.382e-008 -7.037 -7.077 -0.040 -4.05 - H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 -C(-4) 6.342e-006 - CH4 6.342e-006 6.353e-006 -5.198 -5.197 0.001 32.22 -C(4) 6.276e-003 - HCO3- 4.936e-003 4.523e-003 -2.307 -2.345 -0.038 24.66 - CO2 1.226e-003 1.228e-003 -2.912 -2.911 0.001 30.25 - CaHCO3+ 1.067e-004 9.787e-005 -3.972 -4.009 -0.037 9.71 - CaCO3 4.997e-006 5.005e-006 -5.301 -5.301 0.001 -14.61 - CO3-2 2.492e-006 1.757e-006 -5.603 -5.755 -0.152 -4.16 -Ca 2.519e-003 - Ca+2 2.407e-003 1.696e-003 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.067e-004 9.787e-005 -3.972 -4.009 -0.037 9.71 - CaCO3 4.997e-006 5.005e-006 -5.301 -5.301 0.001 -14.61 - CaOH+ 2.551e-009 2.331e-009 -8.593 -8.632 -0.039 (0) -H(0) 3.028e-010 - H2 1.514e-010 1.517e-010 -9.820 -9.819 0.001 28.61 -N(-3) 1.982e-005 - NH4+ 1.974e-005 1.796e-005 -4.705 -4.746 -0.041 (0) - NH3 8.465e-008 8.479e-008 -7.072 -7.072 0.001 (0) -N(0) 3.793e-007 - N2 1.896e-007 1.899e-007 -6.722 -6.721 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.369 -61.409 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.270 -83.310 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.743 -72.742 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.19 -8.53 -8.34 CaCO3 - Calcite -0.05 -8.53 -8.48 CaCO3 - CH4(g) -2.35 -5.20 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.45 -2.91 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.72 -9.82 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.84 -7.07 1.77 NH3 - O2(g) -69.85 -72.74 -2.89 O2 - - -Reaction step 6. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 1.600e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.08 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 3.05e+002 liters/mole - P * Vm / RT: 0.99942 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -2.05 8.850e-003 1.000 2.972e-022 8.393e-003 8.393e-003 -CO2(g) -1.41 3.929e-002 1.000 2.997e-002 3.726e-002 7.290e-003 -H2O(g) -1.50 3.145e-002 0.999 2.977e-002 2.982e-002 4.787e-005 -N2(g) -3.24 5.697e-004 1.000 0.000e+000 5.403e-004 5.403e-004 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.441e-003 6.441e-003 - Ca 2.519e-003 2.519e-003 - N 3.938e-005 3.938e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.875 Charge balance - pe = -3.573 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 459 - Density (g/cm3) = 0.99735 - Volume (L) = 1.00341 - Activity of water = 1.000 - Ionic strength = 7.370e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.077e-003 - Total CO2 (mol/kg) = 6.428e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.08 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110141e+002 - Total O = 5.552236e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.445e-007 1.333e-007 -6.840 -6.875 -0.035 0.00 - OH- 8.322e-008 7.592e-008 -7.080 -7.120 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.268e-005 - CH4 1.268e-005 1.271e-005 -4.897 -4.896 0.001 32.22 -C(4) 6.428e-003 - HCO3- 4.956e-003 4.541e-003 -2.305 -2.343 -0.038 24.66 - CO2 1.359e-003 1.361e-003 -2.867 -2.866 0.001 30.25 - CaHCO3+ 1.071e-004 9.821e-005 -3.970 -4.008 -0.037 9.71 - CaCO3 4.542e-006 4.550e-006 -5.343 -5.342 0.001 -14.61 - CO3-2 2.267e-006 1.597e-006 -5.645 -5.797 -0.152 -4.16 -Ca 2.519e-003 - Ca+2 2.407e-003 1.695e-003 -2.618 -2.771 -0.152 -17.98 - CaHCO3+ 1.071e-004 9.821e-005 -3.970 -4.008 -0.037 9.71 - CaCO3 4.542e-006 4.550e-006 -5.343 -5.342 0.001 -14.61 - CaOH+ 2.310e-009 2.110e-009 -8.636 -8.676 -0.039 (0) -H(0) 3.509e-010 - H2 1.755e-010 1.758e-010 -9.756 -9.755 0.001 28.61 -N(-3) 3.862e-005 - NH4+ 3.847e-005 3.501e-005 -4.415 -4.456 -0.041 (0) - NH3 1.494e-007 1.497e-007 -6.826 -6.825 0.001 (0) -N(0) 7.592e-007 - N2 3.796e-007 3.802e-007 -6.421 -6.420 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.357 -61.397 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.322 -83.362 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.871 -72.870 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.23 -8.57 -8.34 CaCO3 - Calcite -0.09 -8.57 -8.48 CaCO3 - CH4(g) -2.05 -4.90 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.41 -2.87 -1.46 CO2 Pressure 0.0 atm, phi 1.000. - H2(g) -6.65 -9.76 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.59 -6.82 1.77 NH3 - O2(g) -69.98 -72.87 -2.89 O2 - - -Reaction step 7. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 3.200e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.10 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 2.51e+002 liters/mole - P * Vm / RT: 0.99938 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -1.75 1.770e-002 1.000 2.972e-022 1.679e-002 1.679e-002 -CO2(g) -1.33 4.697e-002 0.999 2.997e-002 4.455e-002 1.458e-002 -H2O(g) -1.50 3.145e-002 0.999 2.977e-002 2.983e-002 5.267e-005 -N2(g) -2.94 1.139e-003 1.000 0.000e+000 1.080e-003 1.080e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 6.760e-003 6.760e-003 - Ca 2.519e-003 2.519e-003 - N 8.002e-005 8.002e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.801 Charge balance - pe = -3.527 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 461 - Density (g/cm3) = 0.99736 - Volume (L) = 1.00345 - Activity of water = 1.000 - Ionic strength = 7.410e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.116e-003 - Total CO2 (mol/kg) = 6.735e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.10 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 - Total H = 1.110159e+002 - Total O = 5.552377e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.713e-007 1.581e-007 -6.766 -6.801 -0.035 0.00 - OH- 7.019e-008 6.402e-008 -7.154 -7.194 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 2.537e-005 - CH4 2.537e-005 2.541e-005 -4.596 -4.595 0.001 32.22 -C(4) 6.735e-003 - HCO3- 4.997e-003 4.577e-003 -2.301 -2.339 -0.038 24.66 - CO2 1.624e-003 1.627e-003 -2.789 -2.789 0.001 30.25 - CaHCO3+ 1.078e-004 9.892e-005 -3.967 -4.005 -0.038 9.71 - CaCO3 3.857e-006 3.864e-006 -5.414 -5.413 0.001 -14.61 - CO3-2 1.929e-006 1.358e-006 -5.715 -5.867 -0.152 -4.16 -Ca 2.519e-003 - Ca+2 2.407e-003 1.694e-003 -2.618 -2.771 -0.153 -17.97 - CaHCO3+ 1.078e-004 9.892e-005 -3.967 -4.005 -0.038 9.71 - CaCO3 3.857e-006 3.864e-006 -5.414 -5.413 0.001 -14.61 - CaOH+ 1.946e-009 1.778e-009 -8.711 -8.750 -0.039 (0) -H(0) 3.991e-010 - H2 1.996e-010 1.999e-010 -9.700 -9.699 0.001 28.61 -N(-3) 7.850e-005 - NH4+ 7.825e-005 7.120e-005 -4.107 -4.148 -0.041 (0) - NH3 2.562e-007 2.567e-007 -6.591 -6.591 0.001 (0) -N(0) 1.517e-006 - N2 7.587e-007 7.600e-007 -6.120 -6.119 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.364 -61.405 -0.040 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.385 -83.426 -0.040 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -72.982 -72.982 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.30 -8.64 -8.34 CaCO3 - Calcite -0.16 -8.64 -8.48 CaCO3 - CH4(g) -1.75 -4.60 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.33 -2.79 -1.46 CO2 Pressure 0.0 atm, phi 0.999. - H2(g) -6.60 -9.70 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.36 -6.59 1.77 NH3 - O2(g) -70.09 -72.98 -2.89 O2 - - -Reaction step 8. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 6.400e-002 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.13 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 1.86e+002 liters/mole - P * Vm / RT: 0.99930 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -1.45 3.539e-002 1.000 2.972e-022 3.357e-002 3.357e-002 -CO2(g) -1.21 6.233e-002 0.999 2.997e-002 5.912e-002 2.915e-002 -H2O(g) -1.50 3.146e-002 0.999 2.977e-002 2.984e-002 6.225e-005 -N2(g) -2.64 2.271e-003 1.000 0.000e+000 2.154e-003 2.154e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 7.407e-003 7.407e-003 - Ca 2.519e-003 2.519e-003 - N 1.715e-004 1.715e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.686 Charge balance - pe = -3.434 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 464 - Density (g/cm3) = 0.99737 - Volume (L) = 1.00353 - Activity of water = 1.000 - Ionic strength = 7.498e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.206e-003 - Total CO2 (mol/kg) = 7.356e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.13 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 - Total H = 1.110195e+002 - Total O = 5.552662e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.235e-007 2.061e-007 -6.651 -6.686 -0.035 0.00 - OH- 5.387e-008 4.911e-008 -7.269 -7.309 -0.040 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 5.071e-005 - CH4 5.071e-005 5.080e-005 -4.295 -4.294 0.001 32.22 -C(4) 7.356e-003 - HCO3- 5.087e-003 4.658e-003 -2.294 -2.332 -0.038 24.67 - CO2 2.155e-003 2.159e-003 -2.667 -2.666 0.001 30.25 - CaHCO3+ 1.096e-004 1.004e-004 -3.960 -3.998 -0.038 9.71 - CaCO3 3.005e-006 3.010e-006 -5.522 -5.521 0.001 -14.61 - CO3-2 1.508e-006 1.060e-006 -5.822 -5.975 -0.153 -4.16 -Ca 2.519e-003 - Ca+2 2.406e-003 1.690e-003 -2.619 -2.772 -0.153 -17.97 - CaHCO3+ 1.096e-004 1.004e-004 -3.960 -3.998 -0.038 9.71 - CaCO3 3.005e-006 3.010e-006 -5.522 -5.521 0.001 -14.61 - CaOH+ 1.490e-009 1.361e-009 -8.827 -8.866 -0.039 (0) -H(0) 4.422e-010 - H2 2.211e-010 2.215e-010 -9.655 -9.655 0.001 28.61 -N(-3) 1.685e-004 - NH4+ 1.681e-004 1.529e-004 -3.774 -3.816 -0.041 (0) - NH3 4.220e-007 4.227e-007 -6.375 -6.374 0.001 (0) -N(0) 3.026e-006 - N2 1.513e-006 1.516e-006 -5.820 -5.819 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.396 -61.437 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.462 -83.502 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.072 -73.071 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.41 -8.75 -8.34 CaCO3 - Calcite -0.27 -8.75 -8.48 CaCO3 - CH4(g) -1.45 -4.29 -2.84 CH4 Pressure 0.0 atm, phi 1.000. - CO2(g) -1.21 -2.67 -1.46 CO2 Pressure 0.1 atm, phi 0.999. - H2(g) -6.55 -9.65 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. - N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -8.14 -6.37 1.77 NH3 - O2(g) -70.18 -73.07 -2.89 O2 - - -Reaction step 9. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 1.250e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.20 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 1.24e+002 liters/mole - P * Vm / RT: 0.99910 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -1.16 6.909e-002 1.000 2.972e-022 6.554e-002 6.554e-002 -CO2(g) -1.04 9.158e-002 0.999 2.997e-002 8.688e-002 5.691e-002 -H2O(g) -1.50 3.147e-002 0.998 2.977e-002 2.986e-002 8.048e-005 -N2(g) -2.36 4.414e-003 1.000 0.000e+000 4.187e-003 4.187e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 8.667e-003 8.668e-003 - Ca 2.519e-003 2.519e-003 - N 3.757e-004 3.758e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.535 Charge balance - pe = -3.298 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 472 - Density (g/cm3) = 0.99740 - Volume (L) = 1.00368 - Activity of water = 1.000 - Ionic strength = 7.694e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.407e-003 - Total CO2 (mol/kg) = 8.568e-003 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.20 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 - Total H = 1.110263e+002 - Total O = 5.553208e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.164e-007 2.915e-007 -6.500 -6.535 -0.036 0.00 - OH- 3.812e-008 3.471e-008 -7.419 -7.460 -0.041 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 9.899e-005 - CH4 9.899e-005 9.916e-005 -4.004 -4.004 0.001 32.22 -C(4) 8.568e-003 - HCO3- 5.287e-003 4.836e-003 -2.277 -2.315 -0.039 24.67 - CO2 3.165e-003 3.170e-003 -2.500 -2.499 0.001 30.25 - CaHCO3+ 1.133e-004 1.037e-004 -3.946 -3.984 -0.038 9.71 - CaCO3 2.194e-006 2.197e-006 -5.659 -5.658 0.001 -14.60 - CO3-2 1.111e-006 7.780e-007 -5.954 -6.109 -0.155 -4.16 -Ca 2.519e-003 - Ca+2 2.403e-003 1.681e-003 -2.619 -2.774 -0.155 -17.97 - CaHCO3+ 1.133e-004 1.037e-004 -3.946 -3.984 -0.038 9.71 - CaCO3 2.194e-006 2.197e-006 -5.659 -5.658 0.001 -14.60 - CaOH+ 1.049e-009 9.570e-010 -8.979 -9.019 -0.040 (0) -H(0) 4.747e-010 - H2 2.374e-010 2.378e-010 -9.625 -9.624 0.001 28.61 -N(-3) 3.699e-004 - NH4+ 3.692e-004 3.354e-004 -3.433 -3.474 -0.042 (0) - NH3 6.545e-007 6.556e-007 -6.184 -6.183 0.001 (0) -N(0) 5.881e-006 - N2 2.940e-006 2.946e-006 -5.532 -5.531 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.448 -61.490 -0.041 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.545 -83.586 -0.041 29.58 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.133 -73.133 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.55 -8.88 -8.34 CaCO3 - Calcite -0.40 -8.88 -8.48 CaCO3 - CH4(g) -1.16 -4.00 -2.84 CH4 Pressure 0.1 atm, phi 1.000. - CO2(g) -1.04 -2.50 -1.46 CO2 Pressure 0.1 atm, phi 0.999. - H2(g) -6.52 -9.62 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998. - N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.95 -6.18 1.77 NH3 - O2(g) -70.24 -73.13 -2.89 O2 - - -Reaction step 10. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 2.500e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.33 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 7.41e+001 liters/mole - P * Vm / RT: 0.99866 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.86 1.381e-001 0.999 2.972e-022 1.310e-001 1.310e-001 -CO2(g) -0.82 1.514e-001 0.998 2.997e-002 1.437e-001 1.138e-001 -H2O(g) -1.50 3.150e-002 0.997 2.977e-002 2.989e-002 1.178e-004 -N2(g) -2.06 8.764e-003 1.000 0.000e+000 8.318e-003 8.318e-003 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.131e-002 1.131e-002 - Ca 2.518e-003 2.519e-003 - N 8.639e-004 8.640e-004 - -----------------------------Description of solution---------------------------- - - pH = 6.354 Charge balance - pe = -3.127 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 490 - Density (g/cm3) = 0.99746 - Volume (L) = 1.00398 - Activity of water = 1.000 - Ionic strength = 8.159e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.889e-003 - Total CO2 (mol/kg) = 1.112e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.33 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110405e+002 - Total O = 5.554334e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 4.817e-007 4.430e-007 -6.317 -6.354 -0.036 0.00 - OH- 2.515e-008 2.284e-008 -7.600 -7.641 -0.042 -4.05 - H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 -C(-4) 1.977e-004 - CH4 1.977e-004 1.981e-004 -3.704 -3.703 0.001 32.22 -C(4) 1.112e-002 - HCO3- 5.762e-003 5.259e-003 -2.239 -2.279 -0.040 24.67 - CO2 5.229e-003 5.239e-003 -2.282 -2.281 0.001 30.25 - CaHCO3+ 1.219e-004 1.114e-004 -3.914 -3.953 -0.039 9.72 - CaCO3 1.550e-006 1.553e-006 -5.810 -5.809 0.001 -14.60 - CO3-2 8.025e-007 5.567e-007 -6.096 -6.254 -0.159 -4.14 -Ca 2.518e-003 - Ca+2 2.395e-003 1.660e-003 -2.621 -2.780 -0.159 -17.96 - CaHCO3+ 1.219e-004 1.114e-004 -3.914 -3.953 -0.039 9.72 - CaCO3 1.550e-006 1.553e-006 -5.810 -5.809 0.001 -14.60 - CaOH+ 6.834e-010 6.218e-010 -9.165 -9.206 -0.041 (0) -H(0) 4.977e-010 - H2 2.489e-010 2.493e-010 -9.604 -9.603 0.001 28.61 -N(-3) 8.522e-004 - NH4+ 8.512e-004 7.712e-004 -3.070 -3.113 -0.043 (0) - NH3 9.902e-007 9.920e-007 -6.004 -6.003 0.001 (0) -N(0) 1.168e-005 - N2 5.838e-006 5.849e-006 -5.234 -5.233 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.511 -61.553 -0.042 25.02 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.628 -83.670 -0.042 29.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.175 -73.174 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 0 atm) - - Aragonite -0.70 -9.03 -8.34 CaCO3 - Calcite -0.55 -9.03 -8.48 CaCO3 - CH4(g) -0.86 -3.70 -2.84 CH4 Pressure 0.1 atm, phi 0.999. - CO2(g) -0.82 -2.28 -1.46 CO2 Pressure 0.2 atm, phi 0.998. - H2(g) -6.50 -9.60 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997. - N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.77 -6.00 1.77 NH3 - O2(g) -70.28 -73.17 -2.89 O2 - - -Reaction step 11. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 5.000e-001 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 0.60 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 4.10e+001 liters/mole - P * Vm / RT: 0.99774 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.56 2.758e-001 0.999 2.972e-022 2.620e-001 2.620e-001 -CO2(g) -0.57 2.709e-001 0.997 2.997e-002 2.574e-001 2.274e-001 -H2O(g) -1.50 3.154e-002 0.996 2.977e-002 2.997e-002 1.923e-004 -N2(g) -1.76 1.740e-002 1.000 0.000e+000 1.653e-002 1.653e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 1.668e-002 1.669e-002 - Ca 2.518e-003 2.519e-003 - N 1.936e-003 1.937e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.172 Charge balance - pe = -2.951 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 530 - Density (g/cm3) = 0.99758 - Volume (L) = 1.00459 - Activity of water = 1.000 - Ionic strength = 9.183e-003 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 6.949e-003 - Total CO2 (mol/kg) = 1.629e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 0.60 - Electrical balance (eq) = -1.216e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.110690e+002 - Total O = 5.556594e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.350e-007 6.733e-007 -6.134 -6.172 -0.038 0.00 - OH- 1.663e-008 1.503e-008 -7.779 -7.823 -0.044 -4.04 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -C(-4) 3.947e-004 - CH4 3.947e-004 3.955e-004 -3.404 -3.403 0.001 32.22 -C(4) 1.629e-002 - CO2 9.340e-003 9.359e-003 -2.030 -2.029 0.001 30.26 - HCO3- 6.804e-003 6.180e-003 -2.167 -2.209 -0.042 24.68 - CaHCO3+ 1.401e-004 1.275e-004 -3.854 -3.895 -0.041 9.72 - CaCO3 1.166e-006 1.169e-006 -5.933 -5.932 0.001 -14.60 - CO3-2 6.324e-007 4.304e-007 -6.199 -6.366 -0.167 -4.12 -Ca 2.518e-003 - Ca+2 2.377e-003 1.616e-003 -2.624 -2.791 -0.167 -17.94 - CaHCO3+ 1.401e-004 1.275e-004 -3.854 -3.895 -0.041 9.72 - CaCO3 1.166e-006 1.169e-006 -5.933 -5.932 0.001 -14.60 - CaOH+ 4.399e-010 3.983e-010 -9.357 -9.400 -0.043 (0) -H(0) 5.116e-010 - H2 2.558e-010 2.563e-010 -9.592 -9.591 0.001 28.61 -N(-3) 1.913e-003 - NH4+ 1.911e-003 1.722e-003 -2.719 -2.764 -0.045 (0) - NH3 1.454e-006 1.457e-006 -5.837 -5.836 0.001 (0) -N(0) 2.318e-005 - N2 1.159e-005 1.162e-005 -4.936 -4.935 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.560 -61.604 -0.045 25.03 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.689 -83.733 -0.045 29.59 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.199 -73.198 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.82 -9.16 -8.34 CaCO3 - Calcite -0.68 -9.16 -8.48 CaCO3 - CH4(g) -0.56 -3.40 -2.84 CH4 Pressure 0.3 atm, phi 0.999. - CO2(g) -0.57 -2.03 -1.46 CO2 Pressure 0.3 atm, phi 0.997. - H2(g) -6.49 -9.59 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996. - N2(g) -1.76 -4.93 -3.18 N2 Pressure 0.0 atm, phi 1.000. - NH3(g) -7.61 -5.84 1.77 NH3 - O2(g) -70.31 -73.20 -2.89 O2 - - -Reaction step 12. - -Using solution 1. Solution after simulation 1. -Using gas phase 1. Gas phase after simulation 3. -Using reaction 1. - -Reaction 1. - - 1.000e+000 moles of the following reaction have been added: - - Relative - Reactant moles - - CH2O(NH3)0.07 1.00000 - - Relative - Element moles - C 1.00000 - H 2.21000 - N 0.07000 - O 1.00000 - ------------------------------------Gas phase----------------------------------- - -Total pressure: 1.13 atmospheres (Peng-Robinson calculation) - Gas volume: 2.32e+001 liters - Molar volume: 2.16e+001 liters/mole - P * Vm / RT: 0.99589 (Compressibility Factor Z) - - Moles in gas - ---------------------------------- -Component log P P phi Initial Final Delta - -CH4(g) -0.26 5.505e-001 0.998 2.972e-022 5.239e-001 5.239e-001 -CO2(g) -0.29 5.093e-001 0.994 2.997e-002 4.848e-001 4.548e-001 -H2O(g) -1.50 3.165e-002 0.992 2.977e-002 3.012e-002 3.446e-004 -N2(g) -1.46 3.463e-002 1.001 0.000e+000 3.296e-002 3.296e-002 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - C 2.735e-002 2.737e-002 - Ca 2.517e-003 2.519e-003 - N 4.080e-003 4.084e-003 - -----------------------------Description of solution---------------------------- - - pH = 6.011 Charge balance - pe = -2.794 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 610 - Density (g/cm3) = 0.99782 - Volume (L) = 1.00581 - Activity of water = 0.999 - Ionic strength = 1.123e-002 - Mass of water (kg) = 1.001e+000 - Total alkalinity (eq/kg) = 9.068e-003 - Total CO2 (mol/kg) = 2.656e-002 - Temperature (deg C) = 25.00 - Pressure (atm) = 1.13 - Electrical balance (eq) = -1.230e-009 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 - Total H = 1.111259e+002 - Total O = 5.561103e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.071e-006 9.741e-007 -5.970 -6.011 -0.041 0.00 - OH- 1.160e-008 1.039e-008 -7.935 -7.984 -0.048 -4.03 - H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.07 -C(-4) 7.863e-004 - CH4 7.863e-004 7.884e-004 -3.104 -3.103 0.001 32.22 -C(4) 2.656e-002 - CO2 1.750e-002 1.754e-002 -1.757 -1.756 0.001 30.26 - HCO3- 8.890e-003 8.006e-003 -2.051 -2.097 -0.046 24.70 - CaHCO3+ 1.742e-004 1.572e-004 -3.759 -3.804 -0.045 9.73 - CaCO3 9.939e-007 9.965e-007 -6.003 -6.002 0.001 -14.60 - CO3-2 5.861e-007 3.855e-007 -6.232 -6.414 -0.182 -4.07 -Ca 2.517e-003 - Ca+2 2.342e-003 1.539e-003 -2.630 -2.813 -0.182 -17.91 - CaHCO3+ 1.742e-004 1.572e-004 -3.759 -3.804 -0.045 9.73 - CaCO3 9.939e-007 9.965e-007 -6.003 -6.002 0.001 -14.60 - CaOH+ 2.921e-010 2.620e-010 -9.534 -9.582 -0.047 (0) -H(0) 5.192e-010 - H2 2.596e-010 2.603e-010 -9.586 -9.585 0.001 28.61 -N(-3) 4.034e-003 - NH4+ 4.032e-003 3.596e-003 -2.394 -2.444 -0.050 (0) - NH3 2.098e-006 2.104e-006 -5.678 -5.677 0.001 (0) -N(0) 4.611e-005 - N2 2.306e-005 2.312e-005 -4.637 -4.636 0.001 29.29 -N(3) 0.000e+000 - NO2- 0.000e+000 0.000e+000 -61.576 -61.625 -0.049 25.04 -N(5) 0.000e+000 - NO3- 0.000e+000 0.000e+000 -83.712 -83.761 -0.049 29.60 -O(0) 0.000e+000 - O2 0.000e+000 0.000e+000 -73.213 -73.211 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Aragonite -0.89 -9.23 -8.34 CaCO3 - Calcite -0.75 -9.23 -8.48 CaCO3 - CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998. - CO2(g) -0.30 -1.76 -1.46 CO2 Pressure 0.5 atm, phi 0.994. - H2(g) -6.48 -9.58 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992. - N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001. - NH3(g) -7.45 -5.68 1.77 NH3 - O2(g) -70.32 -73.21 -2.89 O2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - -------------------------------- -End of Run after 0.726 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex7.sel b/phreeqc3-examples/examples_pc/ex7.sel deleted file mode 100644 index f1ab515c..00000000 --- a/phreeqc3-examples/examples_pc/ex7.sel +++ /dev/null @@ -1,28 +0,0 @@ - sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) - 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 1 react -99 -1.5001 -21.5037 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 2 react 1.0000e-003 -1.3566 -0.4572 -3.9823 -8.3839 1.1000e+000 1.0000e-025 3.0000e-027 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 2 react 2.0000e-003 -1.2487 -0.1562 -3.7283 -8.1845 1.1000e+000 1.0000e-025 3.0000e-027 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 2 react 3.0000e-003 -1.1633 -0.0015 -3.5874 -8.0880 1.1000e+000 7.9277e-005 2.3783e-006 4.9773e-006 7.2006e-005 1.8636e-008 0.0000e+000 - 2 react 4.0000e-003 -1.0977 -0.0064 -3.4060 -8.0238 1.1000e+000 6.5544e-004 1.9663e-005 4.7858e-005 5.8854e-004 2.3395e-007 0.0000e+000 - 2 react 8.0000e-003 -0.9166 -0.0254 -2.9821 -7.8869 1.1000e+000 3.0845e-003 9.2536e-005 3.4177e-004 2.6513e-003 2.9219e-006 0.0000e+000 - 2 react 1.6000e-002 -0.7240 -0.0587 -2.5485 -7.7548 1.1000e+000 8.4999e-003 2.5500e-004 1.4676e-003 6.7663e-003 2.1847e-005 0.0000e+000 - 2 react 3.2000e-002 -0.5545 -0.1090 -2.1058 -7.6159 1.1000e+000 2.1159e-002 6.3476e-004 5.3975e-003 1.5002e-002 1.5072e-004 0.0000e+000 - 2 react 6.4000e-002 -0.4375 -0.1661 -1.7634 -7.5100 1.1000e+000 5.0884e-002 1.5265e-003 1.6994e-002 3.1630e-002 7.9728e-004 0.0000e+000 - 2 react 1.2500e-001 -0.3752 -0.2095 -1.5908 -7.4633 1.1000e+000 1.1308e-001 3.3924e-003 4.3587e-002 6.3606e-002 2.6365e-003 0.0000e+000 - 2 react 2.5000e-001 -0.3434 -0.2366 -1.5108 -7.4454 1.1000e+000 2.4474e-001 7.3422e-003 1.0151e-001 1.2933e-001 6.8599e-003 0.0000e+000 - 2 react 5.0000e-001 -0.3281 -0.2511 -1.4748 -7.4387 1.1000e+000 5.1038e-001 1.5312e-002 2.1930e-001 2.6087e-001 1.5539e-002 0.0000e+000 - 2 react 1.0000e+000 -0.3206 -0.2585 -1.4580 -7.4358 1.1000e+000 1.0428e+000 3.1285e-002 4.5585e-001 5.2398e-001 3.3004e-002 0.0000e+000 - 3 i_gas -99 -1.5001 -21.5037 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 - 3 react 1.0000e-003 -1.4939 -3.2573 -4.4522 -9.6174 6.4110e-002 6.0800e-002 1.8240e-003 3.0424e-002 5.2433e-004 3.3467e-005 0.0000e+000 - 3 react 2.0000e-003 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-002 6.1814e-002 1.8544e-003 3.0880e-002 1.0488e-003 6.7156e-005 0.0000e+000 - 3 react 3.0000e-003 -1.4811 -2.7801 -3.9729 -9.2036 6.6248e-002 6.2828e-002 1.8848e-003 3.1335e-002 1.5734e-003 1.0090e-004 0.0000e+000 - 3 react 4.0000e-003 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-002 6.3842e-002 1.9153e-003 3.1791e-002 2.0979e-003 1.3468e-004 0.0000e+000 - 3 react 8.0000e-003 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-002 6.7899e-002 2.0370e-003 3.3613e-002 4.1962e-003 2.6990e-004 0.0000e+000 - 3 react 1.6000e-002 -1.4059 -2.0530 -3.2442 -8.5948 8.0150e-002 7.6014e-002 2.2804e-003 3.7258e-002 8.3928e-003 5.4031e-004 0.0000e+000 - 3 react 3.2000e-002 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-002 9.2239e-002 2.7672e-003 4.4546e-002 1.6785e-002 1.0800e-003 0.0000e+000 - 3 react 6.4000e-002 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-001 1.2468e-001 3.7403e-003 5.9118e-002 3.3566e-002 2.1542e-003 0.0000e+000 - 3 react 1.2500e-001 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-001 1.8647e-001 5.5940e-003 8.6880e-002 6.5544e-002 4.1871e-003 0.0000e+000 - 3 react 2.5000e-001 -0.8206 -0.8601 -2.0572 -7.7735 3.2977e-001 3.1299e-001 9.3896e-003 1.4373e-001 1.3105e-001 8.3180e-003 0.0000e+000 - 3 react 5.0000e-001 -0.5686 -0.5599 -1.7592 -7.6065 5.9570e-001 5.6590e-001 1.6977e-002 2.5739e-001 2.6201e-001 1.6532e-002 0.0000e+000 - 3 react 1.0000e+000 -0.2957 -0.2602 -1.4603 -7.4470 1.1261e+000 1.0718e+000 3.2154e-002 4.8477e-001 5.2395e-001 3.2958e-002 0.0000e+000 diff --git a/phreeqc3-examples/examples_pc/ex8.out b/phreeqc3-examples/examples_pc/ex8.out deleted file mode 100644 index 4e7de900..00000000 --- a/phreeqc3-examples/examples_pc/ex8.out +++ /dev/null @@ -1,3829 +0,0 @@ - Input file: ..\examples\ex8 - Output file: ex8.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 8.--Sorption of zinc on hydrous iron oxides. - SURFACE_SPECIES - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.18 - Hfo_sOH = Hfo_sO- + H+ - log_k -8.82 - Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.66 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.18 - Hfo_wOH = Hfo_wO- + H+ - log_k -8.82 - Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -2.32 - SURFACE 1 - Hfo_sOH 5e-6 600. 0.09 - Hfo_wOH 2e-4 - END ------ -TITLE ------ - - Example 8.--Sorption of zinc on hydrous iron oxides. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1 - units mmol/kgw - pH 8.0 - Zn 0.0001 - Na 100. charge - N(5) 100. - SELECTED_OUTPUT - file Zn1e_7 - reset false - USER_PUNCH - 10 FOR i = 5.0 to 8 STEP 0.25 - 20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$ - 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ - 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ - 50 a$ = a$ + "END" + EOL$ - 60 PUNCH a$ - 70 NEXT i - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - -WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N(5) 1.000e-001 1.000e-001 - Na 1.000e-001 1.000e-001 Charge balance - Zn 1.000e-007 1.000e-007 - -----------------------------Description of solution---------------------------- - - pH = 8.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 10341 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.326e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.223e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110124e+002 - Total O = 5.580622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.324e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 - H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 1.384e-027 - H2 6.918e-028 7.079e-028 -27.160 -27.150 0.010 28.61 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 1.000e-001 - Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.739e-018 7.920e-018 -17.111 -17.101 0.010 (0) -O(0) 1.615e-038 - O2 8.073e-039 8.261e-039 -38.093 -38.083 0.010 30.40 -Zn 1.000e-007 - Zn+2 9.102e-008 3.424e-008 -7.041 -7.465 -0.425 -23.59 - ZnOH+ 4.790e-009 3.742e-009 -8.320 -8.427 -0.107 (0) - Zn(OH)2 4.184e-009 4.282e-009 -8.378 -8.368 0.010 (0) - Zn(OH)3- 1.727e-012 1.349e-012 -11.763 -11.870 -0.107 (0) - Zn(OH)4-2 5.722e-017 2.131e-017 -16.242 -16.671 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -24.05 -27.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.19 -38.08 -2.89 O2 - Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - - SOLUTION 2 - units mmol/kgw - pH 8.0 - Zn 0.1 - Na 100. charge - N(5) 100. - SELECTED_OUTPUT - file Zn1e_4 - reset false - USER_PUNCH - 10 FOR i = 5 to 8 STEP 0.25 - 20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$ - 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ - 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ - 50 a$ = a$ + "END" + EOL$ - 60 PUNCH a$ - 70 NEXT i - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 2. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N(5) 1.000e-001 1.000e-001 - Na 9.981e-002 9.981e-002 Charge balance - Zn 1.000e-004 1.000e-004 - -----------------------------Description of solution---------------------------- - - pH = 8.000 - pe = 4.000 - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.447e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 7.308e-016 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110124e+002 - Total O = 5.580623e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.325e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 - H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 1.384e-027 - H2 6.918e-028 7.079e-028 -27.160 -27.150 0.010 28.61 -N(5) 1.000e-001 - NO3- 1.000e-001 7.533e-002 -1.000 -1.123 -0.123 29.81 -Na 9.981e-002 - Na+ 9.981e-002 7.836e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 7.724e-018 7.904e-018 -17.112 -17.102 0.010 (0) -O(0) 1.615e-038 - O2 8.073e-039 8.261e-039 -38.093 -38.083 0.010 30.40 -Zn 1.000e-004 - Zn+2 9.103e-005 3.423e-005 -4.041 -4.466 -0.425 -23.59 - ZnOH+ 4.789e-006 3.741e-006 -5.320 -5.427 -0.107 (0) - Zn(OH)2 4.183e-006 4.280e-006 -5.379 -5.369 0.010 (0) - Zn(OH)3- 1.727e-009 1.349e-009 -8.763 -8.870 -0.107 (0) - Zn(OH)4-2 5.722e-014 2.131e-014 -13.242 -13.671 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -24.05 -27.15 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.19 -38.08 -2.89 O2 - Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 4. ------------------------------------- - - PHASES - Fix_H+ - H+ = H+ - log_k 0.0 - END ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 5. ------------------------------------- - - SELECTED_OUTPUT - file ex8.sel - reset true - molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ - USER_PUNCH - 10 - USER_GRAPH 1 Example 8 - -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance - -chart_title "Total Zn = 1e-7 molal" - -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" - -axis_scale x_axis 5.0 8.0 1 0.25 - -axis_scale y_axis 1e-11 1e-6 1 1 log - -axis_scale sy_axis -0.15 0 0.03 - -start - 10 GRAPH_X -LA("H+") - 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") - 30 GRAPH_SY CHARGE_BALANCE * 1e3 - -end - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.272e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 1.123e-004 Surface charge, eq - 2.006e-001 sigma, C/m**2 - 1.228e-001 psi, V - -4.779e+000 -F*psi/RT - 8.404e-003 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH2+ 2.777e-006 0.555 2.777e-006 -5.556 - Hfo_sOH 2.183e-006 0.437 2.183e-006 -5.661 - Hfo_sO- 3.932e-008 0.008 3.932e-008 -7.405 - Hfo_sOZn+ 3.145e-010 0.000 3.145e-010 -9.502 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH2+ 1.111e-004 0.555 1.111e-004 -3.954 - Hfo_wOH 8.734e-005 0.437 8.734e-005 -4.059 - Hfo_wO- 1.573e-006 0.008 1.573e-006 -5.803 - Hfo_wOZn+ 1.317e-011 0.000 1.317e-011 -10.880 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.987e-002 9.987e-002 - Zn 9.967e-008 9.967e-008 - -----------------------------Description of solution---------------------------- - - pH = 5.000 Charge balance - pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 9.994e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.211e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.123e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 17 - Total H = 1.110122e+002 - Total O = 5.580609e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.212e-005 1.000e-005 -4.917 -5.000 -0.083 0.00 - OH- 1.324e-009 1.009e-009 -8.878 -8.996 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.349 -43.339 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -52.670 -52.798 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -57.052 -57.042 0.010 24.46 -N(0) 1.543e-006 - N2 7.715e-007 7.895e-007 -6.113 -6.103 0.010 29.29 -N(3) 2.412e-013 - NO2- 2.412e-013 1.817e-013 -12.618 -12.741 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.535e-002 -1.000 -1.123 -0.123 29.81 -Na 9.987e-002 - Na+ 9.987e-002 7.841e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 7.730e-021 7.910e-021 -20.112 -20.102 0.010 (0) -O(0) 3.858e-006 - O2 1.929e-006 1.974e-006 -5.715 -5.705 0.010 30.40 -Zn 9.967e-008 - Zn+2 9.967e-008 3.750e-008 -7.001 -7.426 -0.425 -23.59 - ZnOH+ 5.245e-012 4.098e-012 -11.280 -11.387 -0.107 (0) - Zn(OH)2 4.582e-015 4.689e-015 -14.339 -14.329 0.010 (0) - Zn(OH)3- 1.892e-021 1.478e-021 -20.723 -20.830 -0.107 (0) - Zn(OH)4-2 6.266e-029 2.334e-029 -28.203 -28.632 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.00 -5.00 0.00 H+ - H2(g) -40.24 -43.34 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -2.93 -6.10 -3.18 N2 - NH3(g) -58.84 -57.04 1.80 NH3 - O2(g) -2.81 -5.70 -2.89 O2 - Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 6. ------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.059e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 9.667e-005 Surface charge, eq - 1.727e-001 sigma, C/m**2 - 1.152e-001 psi, V - -4.486e+000 -F*psi/RT - 1.127e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 2.521e-006 0.504 2.521e-006 -5.598 - Hfo_sOH2+ 2.418e-006 0.484 2.418e-006 -5.617 - Hfo_sO- 6.023e-008 0.012 6.023e-008 -7.220 - Hfo_sOZn+ 8.608e-010 0.000 8.608e-010 -9.065 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.009e-004 0.504 1.009e-004 -3.996 - Hfo_wOH2+ 9.673e-005 0.484 9.673e-005 -4.014 - Hfo_wO- 2.410e-006 0.012 2.410e-006 -5.618 - Hfo_wOZn+ 3.606e-011 0.000 3.606e-011 -10.443 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.990e-002 9.990e-002 - Zn 9.910e-008 9.910e-008 - -----------------------------Description of solution---------------------------- - - pH = 5.250 Charge balance - pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00264 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.995e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -6.811e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.667e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 21 - Total H = 1.110122e+002 - Total O = 5.580611e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.813e-006 5.623e-006 -5.167 -5.250 -0.083 0.00 - OH- 2.355e-009 1.794e-009 -8.628 -8.746 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.278 -43.268 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -52.884 -53.012 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -57.017 -57.007 0.010 24.46 -N(0) 1.111e-006 - N2 5.553e-007 5.682e-007 -6.255 -6.246 0.010 29.29 -N(3) 2.843e-013 - NO2- 2.843e-013 2.142e-013 -12.546 -12.669 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.535e-002 -1.000 -1.123 -0.123 29.81 -Na 9.990e-002 - Na+ 9.990e-002 7.843e-002 -1.000 -1.106 -0.105 -1.09 - NaOH 1.375e-020 1.407e-020 -19.862 -19.852 0.010 (0) -O(0) 2.776e-006 - O2 1.388e-006 1.420e-006 -5.858 -5.848 0.010 30.40 -Zn 9.910e-008 - Zn+2 9.909e-008 3.728e-008 -7.004 -7.428 -0.425 -23.59 - ZnOH+ 9.274e-012 7.245e-012 -11.033 -11.140 -0.107 (0) - Zn(OH)2 1.441e-014 1.474e-014 -13.841 -13.831 0.010 (0) - Zn(OH)3- 1.058e-020 8.262e-021 -19.976 -20.083 -0.107 (0) - Zn(OH)4-2 6.230e-028 2.321e-028 -27.206 -27.634 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.25 -5.25 0.00 H+ - H2(g) -40.17 -43.27 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.07 -6.25 -3.18 N2 - NH3(g) -58.80 -57.01 1.80 NH3 - O2(g) -2.96 -5.85 -2.89 O2 - Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 7. ------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 8.808e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 8.214e-005 Surface charge, eq - 1.468e-001 sigma, C/m**2 - 1.071e-001 psi, V - -4.168e+000 -F*psi/RT - 1.548e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 2.821e-006 0.564 2.821e-006 -5.550 - Hfo_sOH2+ 2.090e-006 0.418 2.090e-006 -5.680 - Hfo_sO- 8.724e-008 0.017 8.724e-008 -7.059 - Hfo_sOZn+ 2.317e-009 0.000 2.317e-009 -8.635 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.129e-004 0.564 1.129e-004 -3.947 - Hfo_wOH2+ 8.362e-005 0.418 8.362e-005 -4.078 - Hfo_wO- 3.491e-006 0.017 3.491e-006 -5.457 - Hfo_wOZn+ 9.707e-011 0.000 9.707e-011 -10.013 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.991e-002 9.991e-002 - Zn 9.759e-008 9.759e-008 - -----------------------------Description of solution---------------------------- - - pH = 5.500 Charge balance - pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10338 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.996e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -3.827e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.214e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 20 - Total H = 1.110123e+002 - Total O = 5.580613e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.831e-006 3.162e-006 -5.417 -5.500 -0.083 0.00 - OH- 4.188e-009 3.190e-009 -8.378 -8.496 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.206 -43.196 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.098 -53.226 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.981 -56.971 0.010 24.46 -N(0) 7.998e-007 - N2 3.999e-007 4.092e-007 -6.398 -6.388 0.010 29.29 -N(3) 3.352e-013 - NO2- 3.352e-013 2.525e-013 -12.475 -12.598 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.991e-002 - Na+ 9.991e-002 7.844e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 2.445e-020 2.502e-020 -19.612 -19.602 0.010 (0) -O(0) 1.997e-006 - O2 9.987e-007 1.022e-006 -6.001 -5.991 0.010 30.40 -Zn 9.759e-008 - Zn+2 9.757e-008 3.671e-008 -7.011 -7.435 -0.425 -23.59 - ZnOH+ 1.624e-011 1.269e-011 -10.789 -10.897 -0.107 (0) - Zn(OH)2 4.486e-014 4.590e-014 -13.348 -13.338 0.010 (0) - Zn(OH)3- 5.855e-020 4.574e-020 -19.232 -19.340 -0.107 (0) - Zn(OH)4-2 6.134e-027 2.285e-027 -26.212 -26.641 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.50 -5.50 0.00 H+ - H2(g) -40.10 -43.20 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.21 -6.39 -3.18 N2 - NH3(g) -58.77 -56.97 1.80 NH3 - O2(g) -3.10 -5.99 -2.89 O2 - Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 8. ------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 7.292e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 6.888e-005 Surface charge, eq - 1.231e-001 sigma, C/m**2 - 9.838e-002 psi, V - -3.829e+000 -F*psi/RT - 2.173e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.075e-006 0.615 3.075e-006 -5.512 - Hfo_sOH2+ 1.798e-006 0.360 1.798e-006 -5.745 - Hfo_sO- 1.205e-007 0.024 1.205e-007 -6.919 - Hfo_sOZn+ 6.052e-009 0.001 6.052e-009 -8.218 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.232e-004 0.616 1.232e-004 -3.910 - Hfo_wOH2+ 7.202e-005 0.360 7.202e-005 -4.143 - Hfo_wO- 4.824e-006 0.024 4.824e-006 -5.317 - Hfo_wOZn+ 2.538e-010 0.000 2.538e-010 -9.596 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.993e-002 9.993e-002 - Zn 9.369e-008 9.369e-008 - -----------------------------Description of solution---------------------------- - - pH = 5.750 Charge balance - pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.997e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -2.147e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.888e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 22 - Total H = 1.110123e+002 - Total O = 5.580615e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.155e-006 1.778e-006 -5.667 -5.750 -0.083 0.00 - OH- 7.448e-009 5.672e-009 -8.128 -8.246 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.135 -43.125 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 24.46 -N(0) 5.752e-007 - N2 2.876e-007 2.943e-007 -6.541 -6.531 0.010 29.29 -N(3) 3.950e-013 - NO2- 3.950e-013 2.976e-013 -12.403 -12.526 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.993e-002 - Na+ 9.993e-002 7.846e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 4.349e-020 4.450e-020 -19.362 -19.352 0.010 (0) -O(0) 1.438e-006 - O2 7.190e-007 7.357e-007 -6.143 -6.133 0.010 30.40 -Zn 9.369e-008 - Zn+2 9.367e-008 3.524e-008 -7.028 -7.453 -0.425 -23.59 - ZnOH+ 2.772e-011 2.165e-011 -10.557 -10.664 -0.107 (0) - Zn(OH)2 1.362e-013 1.393e-013 -12.866 -12.856 0.010 (0) - Zn(OH)3- 3.161e-019 2.469e-019 -18.500 -18.607 -0.107 (0) - Zn(OH)4-2 5.889e-026 2.193e-026 -25.230 -25.659 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.75 -5.75 0.00 H+ - H2(g) -40.02 -43.12 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.36 -6.53 -3.18 N2 - NH3(g) -58.73 -56.94 1.80 NH3 - O2(g) -3.24 -6.13 -2.89 O2 - Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 9. ------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 5.991e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 5.700e-005 Surface charge, eq - 1.019e-001 sigma, C/m**2 - 8.914e-002 psi, V - -3.470e+000 -F*psi/RT - 3.113e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.280e-006 0.656 3.280e-006 -5.484 - Hfo_sOH2+ 1.545e-006 0.309 1.545e-006 -5.811 - Hfo_sO- 1.595e-007 0.032 1.595e-007 -6.797 - Hfo_sOZn+ 1.484e-008 0.003 1.484e-008 -7.829 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.316e-004 0.658 1.316e-004 -3.881 - Hfo_wOH2+ 6.200e-005 0.310 6.200e-005 -4.208 - Hfo_wO- 6.399e-006 0.032 6.399e-006 -5.194 - Hfo_wOZn+ 6.232e-010 0.000 6.232e-010 -9.205 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.994e-002 9.994e-002 - Zn 8.454e-008 8.454e-008 - -----------------------------Description of solution---------------------------- - - pH = 6.000 Charge balance - pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.997e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.198e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.700e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 21 - Total H = 1.110123e+002 - Total O = 5.580616e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.212e-006 1.000e-006 -5.917 -6.000 -0.083 0.00 - OH- 1.324e-008 1.009e-008 -7.878 -7.996 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.063 -43.053 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 24.46 -N(0) 4.140e-007 - N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 29.29 -N(3) 4.657e-013 - NO2- 4.657e-013 3.508e-013 -12.332 -12.455 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.994e-002 - Na+ 9.994e-002 7.847e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.735e-020 7.915e-020 -19.112 -19.102 0.010 (0) -O(0) 1.035e-006 - O2 5.174e-007 5.295e-007 -6.286 -6.276 0.010 30.40 -Zn 8.454e-008 - Zn+2 8.450e-008 3.179e-008 -7.073 -7.498 -0.425 -23.59 - ZnOH+ 4.447e-011 3.474e-011 -10.352 -10.459 -0.107 (0) - Zn(OH)2 3.884e-013 3.975e-013 -12.411 -12.401 0.010 (0) - Zn(OH)3- 1.603e-018 1.253e-018 -17.795 -17.902 -0.107 (0) - Zn(OH)4-2 5.312e-025 1.979e-025 -24.275 -24.704 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.00 -6.00 0.00 H+ - H2(g) -39.95 -43.05 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.50 -6.67 -3.18 N2 - NH3(g) -58.70 -56.90 1.80 NH3 - O2(g) -3.38 -6.28 -2.89 O2 - Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 10. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 4.869e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 4.647e-005 Surface charge, eq - 8.304e-002 sigma, C/m**2 - 7.941e-002 psi, V - -3.091e+000 -F*psi/RT - 4.545e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.436e-006 0.687 3.436e-006 -5.464 - Hfo_sOH2+ 1.329e-006 0.266 1.329e-006 -5.876 - Hfo_sO- 2.034e-007 0.041 2.034e-007 -6.692 - Hfo_sOZn+ 3.186e-008 0.006 3.186e-008 -7.497 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.383e-004 0.692 1.383e-004 -3.859 - Hfo_wOH2+ 5.350e-005 0.268 5.350e-005 -4.272 - Hfo_wO- 8.190e-006 0.041 8.190e-006 -5.087 - Hfo_wOZn+ 1.343e-009 0.000 1.343e-009 -8.872 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.995e-002 9.995e-002 - Zn 6.679e-008 6.679e-008 - -----------------------------Description of solution---------------------------- - - pH = 6.250 Charge balance - pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.998e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -6.577e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.647e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 23 - Total H = 1.110123e+002 - Total O = 5.580617e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.813e-007 5.623e-007 -6.167 -6.250 -0.083 0.00 - OH- 2.355e-008 1.794e-008 -7.628 -7.746 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.992 -42.982 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.741 -53.869 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.874 -56.864 0.010 24.46 -N(0) 2.979e-007 - N2 1.490e-007 1.524e-007 -6.827 -6.817 0.010 29.29 -N(3) 5.489e-013 - NO2- 5.489e-013 4.136e-013 -12.261 -12.383 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.995e-002 - Na+ 9.995e-002 7.847e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 1.376e-019 1.408e-019 -18.862 -18.852 0.010 (0) -O(0) 7.448e-007 - O2 3.724e-007 3.811e-007 -6.429 -6.419 0.010 30.40 -Zn 6.679e-008 - Zn+2 6.673e-008 2.510e-008 -7.176 -7.600 -0.425 -23.59 - ZnOH+ 6.244e-011 4.878e-011 -10.205 -10.312 -0.107 (0) - Zn(OH)2 9.700e-013 9.926e-013 -12.013 -12.003 0.010 (0) - Zn(OH)3- 7.121e-018 5.563e-018 -17.147 -17.255 -0.107 (0) - Zn(OH)4-2 4.195e-024 1.563e-024 -23.377 -23.806 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.25 -6.25 0.00 H+ - H2(g) -39.88 -42.98 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.64 -6.82 -3.18 N2 - NH3(g) -58.66 -56.86 1.80 NH3 - O2(g) -3.53 -6.42 -2.89 O2 - Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 11. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 3.898e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 3.722e-005 Surface charge, eq - 6.651e-002 sigma, C/m**2 - 6.921e-002 psi, V - -2.694e+000 -F*psi/RT - 6.762e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.546e-006 0.709 3.546e-006 -5.450 - Hfo_sOH2+ 1.148e-006 0.230 1.148e-006 -5.940 - Hfo_sO- 2.510e-007 0.050 2.510e-007 -6.600 - Hfo_sOZn+ 5.523e-008 0.011 5.523e-008 -7.258 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.434e-004 0.717 1.434e-004 -3.843 - Hfo_wOH2+ 4.642e-005 0.232 4.642e-005 -4.333 - Hfo_wO- 1.015e-005 0.051 1.015e-005 -4.993 - Hfo_wOZn+ 2.339e-009 0.000 2.339e-009 -8.631 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.996e-002 9.996e-002 - Zn 4.243e-008 4.243e-008 - -----------------------------Description of solution---------------------------- - - pH = 6.500 Charge balance - pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.998e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -3.412e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.722e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 21 - Total H = 1.110124e+002 - Total O = 5.580618e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.831e-007 3.162e-007 -6.417 -6.500 -0.083 0.00 - OH- 4.188e-008 3.190e-008 -7.378 -7.496 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.920 -42.910 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.955 -54.084 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.838 -56.828 0.010 24.46 -N(0) 2.145e-007 - N2 1.073e-007 1.098e-007 -6.970 -6.960 0.010 29.29 -N(3) 6.471e-013 - NO2- 6.471e-013 4.876e-013 -12.189 -12.312 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.996e-002 - Na+ 9.996e-002 7.848e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 2.446e-019 2.503e-019 -18.611 -18.601 0.010 (0) -O(0) 5.359e-007 - O2 2.679e-007 2.742e-007 -6.572 -6.562 0.010 30.40 -Zn 4.243e-008 - Zn+2 4.236e-008 1.594e-008 -7.373 -7.798 -0.425 -23.59 - ZnOH+ 7.049e-011 5.507e-011 -10.152 -10.259 -0.107 (0) - Zn(OH)2 1.947e-012 1.993e-012 -11.711 -11.701 0.010 (0) - Zn(OH)3- 2.542e-017 1.986e-017 -16.595 -16.702 -0.107 (0) - Zn(OH)4-2 2.663e-023 9.919e-024 -22.575 -23.004 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.50 -6.50 0.00 H+ - H2(g) -39.81 -42.91 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.78 -6.96 -3.18 N2 - NH3(g) -58.62 -56.83 1.80 NH3 - O2(g) -3.67 -6.56 -2.89 O2 - Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 12. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 3.058e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.911e-005 Surface charge, eq - 5.203e-002 sigma, C/m**2 - 5.854e-002 psi, V - -2.279e+000 -F*psi/RT - 1.024e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.624e-006 0.725 3.624e-006 -5.441 - Hfo_sOH2+ 9.990e-007 0.200 9.990e-007 -6.000 - Hfo_sO- 3.012e-007 0.060 3.012e-007 -6.521 - Hfo_sOZn+ 7.564e-008 0.015 7.564e-008 -7.121 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.472e-004 0.736 1.472e-004 -3.832 - Hfo_wOH2+ 4.057e-005 0.203 4.057e-005 -4.392 - Hfo_wO- 1.223e-005 0.061 1.223e-005 -4.912 - Hfo_wOZn+ 3.217e-009 0.000 3.217e-009 -8.493 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.997e-002 9.997e-002 - Zn 2.114e-008 2.114e-008 - -----------------------------Description of solution---------------------------- - - pH = 6.750 Charge balance - pe = 13.094 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10340 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.999e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.409e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.911e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 21 - Total H = 1.110124e+002 - Total O = 5.580619e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.155e-007 1.778e-007 -6.667 -6.750 -0.083 0.00 - OH- 7.448e-008 5.672e-008 -7.128 -7.246 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.849 -42.839 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.169 -54.297 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.802 -56.792 0.010 24.46 -N(0) 1.546e-007 - N2 7.728e-008 7.908e-008 -7.112 -7.102 0.010 29.29 -N(3) 7.630e-013 - NO2- 7.630e-013 5.748e-013 -12.117 -12.240 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.997e-002 - Na+ 9.997e-002 7.849e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 4.351e-019 4.452e-019 -18.361 -18.351 0.010 (0) -O(0) 3.855e-007 - O2 1.927e-007 1.972e-007 -6.715 -6.705 0.010 30.40 -Zn 2.114e-008 - Zn+2 2.108e-008 7.929e-009 -7.676 -8.101 -0.425 -23.59 - ZnOH+ 6.237e-011 4.872e-011 -10.205 -10.312 -0.107 (0) - Zn(OH)2 3.064e-012 3.135e-012 -11.514 -11.504 0.010 (0) - Zn(OH)3- 7.112e-017 5.556e-017 -16.148 -16.255 -0.107 (0) - Zn(OH)4-2 1.325e-022 4.935e-023 -21.878 -22.307 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.75 -6.75 0.00 H+ - H2(g) -39.74 -42.84 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.93 -7.10 -3.18 N2 - NH3(g) -58.59 -56.79 1.80 NH3 - O2(g) -3.81 -6.71 -2.89 O2 - Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 13. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 2.326e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.201e-005 Surface charge, eq - 3.934e-002 sigma, C/m**2 - 4.745e-002 psi, V - -1.847e+000 -F*psi/RT - 1.577e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.681e-006 0.736 3.681e-006 -5.434 - Hfo_sOH2+ 8.787e-007 0.176 8.787e-007 -6.056 - Hfo_sO- 3.532e-007 0.071 3.532e-007 -6.452 - Hfo_sOZn+ 8.746e-008 0.017 8.746e-008 -7.058 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.498e-004 0.749 1.498e-004 -3.824 - Hfo_wOH2+ 3.577e-005 0.179 3.577e-005 -4.446 - Hfo_wO- 1.438e-005 0.072 1.438e-005 -4.842 - Hfo_wOZn+ 3.728e-009 0.000 3.728e-009 -8.428 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.998e-002 9.998e-002 - Zn 8.811e-009 8.811e-009 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10340 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.999e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.134e-008 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.201e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.580619e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.324e-007 1.009e-007 -6.878 -6.996 -0.118 -3.73 - H+ 1.212e-007 1.000e-007 -6.917 -7.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.778 -42.768 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.384 -54.512 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.767 -56.757 0.010 24.46 -N(0) 1.111e-007 - N2 5.553e-008 5.682e-008 -7.256 -7.246 0.010 29.29 -N(3) 8.991e-013 - NO2- 8.991e-013 6.774e-013 -12.046 -12.169 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.998e-002 - Na+ 9.998e-002 7.849e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.738e-019 7.918e-019 -18.111 -18.101 0.010 (0) -O(0) 2.776e-007 - O2 1.388e-007 1.420e-007 -6.858 -6.848 0.010 30.40 -Zn 8.811e-009 - Zn+2 8.761e-009 3.296e-009 -8.057 -8.482 -0.425 -23.59 - ZnOH+ 4.610e-011 3.601e-011 -10.336 -10.444 -0.107 (0) - Zn(OH)2 4.027e-012 4.121e-012 -11.395 -11.385 0.010 (0) - Zn(OH)3- 1.662e-016 1.299e-016 -15.779 -15.886 -0.107 (0) - Zn(OH)4-2 5.508e-022 2.051e-022 -21.259 -21.688 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.00 -7.00 0.00 H+ - H2(g) -39.67 -42.77 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.07 -7.25 -3.18 N2 - NH3(g) -58.55 -56.76 1.80 NH3 - O2(g) -3.96 -6.85 -2.89 O2 - Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 14. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.679e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 1.575e-005 Surface charge, eq - 2.814e-002 sigma, C/m**2 - 3.597e-002 psi, V - -1.400e+000 -F*psi/RT - 2.466e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.720e-006 0.744 3.720e-006 -5.429 - Hfo_sOH2+ 7.809e-007 0.156 7.809e-007 -6.107 - Hfo_sO- 4.060e-007 0.081 4.060e-007 -6.391 - Hfo_sOZn+ 9.270e-008 0.019 9.270e-008 -7.033 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.516e-004 0.758 1.516e-004 -3.819 - Hfo_wOH2+ 3.183e-005 0.159 3.183e-005 -4.497 - Hfo_wO- 1.655e-005 0.083 1.655e-005 -4.781 - Hfo_wOZn+ 3.956e-009 0.000 3.956e-009 -8.403 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.998e-002 9.998e-002 - Zn 3.340e-009 3.340e-009 - -----------------------------Description of solution---------------------------- - - pH = 7.250 Charge balance - pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10340 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 9.999e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.674e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.575e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.580620e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.355e-007 1.794e-007 -6.628 -6.746 -0.118 -3.73 - H+ 6.813e-008 5.623e-008 -7.167 -7.250 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.706 -42.696 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.598 -54.726 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.731 -56.721 0.010 24.46 -N(0) 7.997e-008 - N2 3.998e-008 4.091e-008 -7.398 -7.388 0.010 29.29 -N(3) 1.060e-012 - NO2- 1.060e-012 7.986e-013 -11.975 -12.098 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.998e-002 - Na+ 9.998e-002 7.850e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 1.376e-018 1.408e-018 -17.861 -17.851 0.010 (0) -O(0) 1.998e-007 - O2 9.988e-008 1.022e-007 -7.001 -6.991 0.010 30.40 -Zn 3.340e-009 - Zn+2 3.304e-009 1.243e-009 -8.481 -8.905 -0.425 -23.59 - ZnOH+ 3.092e-011 2.416e-011 -10.510 -10.617 -0.107 (0) - Zn(OH)2 4.803e-012 4.915e-012 -11.318 -11.308 0.010 (0) - Zn(OH)3- 3.526e-016 2.755e-016 -15.453 -15.560 -0.107 (0) - Zn(OH)4-2 2.077e-021 7.737e-022 -20.682 -21.111 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.25 -7.25 0.00 H+ - H2(g) -39.60 -42.70 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.21 -7.39 -3.18 N2 - NH3(g) -58.52 -56.72 1.80 NH3 - O2(g) -4.10 -6.99 -2.89 O2 - Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 15. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.094e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 1.013e-005 Surface charge, eq - 1.811e-002 sigma, C/m**2 - 2.418e-002 psi, V - -9.410e-001 -F*psi/RT - 3.902e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.746e-006 0.749 3.746e-006 -5.426 - Hfo_sOH2+ 6.997e-007 0.140 6.997e-007 -6.155 - Hfo_sO- 4.595e-007 0.092 4.595e-007 -6.338 - Hfo_sOZn+ 9.474e-008 0.019 9.474e-008 -7.023 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.527e-004 0.764 1.527e-004 -3.816 - Hfo_wOH2+ 2.853e-005 0.143 2.853e-005 -4.545 - Hfo_wO- 1.873e-005 0.094 1.873e-005 -4.727 - Hfo_wOZn+ 4.045e-009 0.000 4.045e-009 -8.393 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.999e-002 9.999e-002 - Zn 1.217e-009 1.217e-009 - -----------------------------Description of solution---------------------------- - - pH = 7.500 Charge balance - pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10341 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.806e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.013e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 10 - Total H = 1.110124e+002 - Total O = 5.580621e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.188e-007 3.190e-007 -6.378 -6.496 -0.118 -3.73 - H+ 3.831e-008 3.162e-008 -7.417 -7.500 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.635 -42.625 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.813 -54.941 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.695 -56.685 0.010 24.46 -N(0) 5.753e-008 - N2 2.876e-008 2.943e-008 -7.541 -7.531 0.010 29.29 -N(3) 1.249e-012 - NO2- 1.249e-012 9.412e-013 -11.903 -12.026 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.999e-002 - Na+ 9.999e-002 7.850e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 2.447e-018 2.504e-018 -17.611 -17.601 0.010 (0) -O(0) 1.438e-007 - O2 7.189e-008 7.357e-008 -7.143 -7.133 0.010 30.40 -Zn 1.217e-009 - Zn+2 1.192e-009 4.484e-010 -8.924 -9.348 -0.425 -23.59 - ZnOH+ 1.983e-011 1.549e-011 -10.703 -10.810 -0.107 (0) - Zn(OH)2 5.479e-012 5.606e-012 -11.261 -11.251 0.010 (0) - Zn(OH)3- 7.152e-016 5.587e-016 -15.146 -15.253 -0.107 (0) - Zn(OH)4-2 7.493e-021 2.791e-021 -20.125 -20.554 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.50 -7.50 0.00 H+ - H2(g) -39.52 -42.62 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.36 -7.53 -3.18 N2 - NH3(g) -58.48 -56.69 1.80 NH3 - O2(g) -4.24 -7.13 -2.89 O2 - Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 16. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 5.407e-006 - -------------------------------Surface composition------------------------------ - -Hfo - 4.962e-006 Surface charge, eq - 8.867e-003 sigma, C/m**2 - 1.217e-002 psi, V - -4.736e-001 -F*psi/RT - 6.228e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.760e-006 0.752 3.760e-006 -5.425 - Hfo_sOH2+ 6.303e-007 0.126 6.303e-007 -6.200 - Hfo_sO- 5.139e-007 0.103 5.139e-007 -6.289 - Hfo_sOZn+ 9.548e-008 0.019 9.548e-008 -7.020 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.533e-004 0.767 1.533e-004 -3.814 - Hfo_wOH2+ 2.570e-005 0.129 2.570e-005 -4.590 - Hfo_wO- 2.096e-005 0.105 2.096e-005 -4.679 - Hfo_wOZn+ 4.077e-009 0.000 4.077e-009 -8.390 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 1.000e-001 1.000e-001 - Zn 4.403e-010 4.403e-010 - -----------------------------Description of solution---------------------------- - - pH = 7.750 Charge balance - pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10341 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.233e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.962e-006 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+002 - Total O = 5.580621e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.448e-007 5.672e-007 -6.128 -6.246 -0.118 -3.73 - H+ 2.155e-008 1.778e-008 -7.667 -7.750 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -55.027 -55.155 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.659 -56.649 0.010 24.46 -N(0) 4.139e-008 - N2 2.070e-008 2.118e-008 -7.684 -7.674 0.010 29.29 -N(3) 1.473e-012 - NO2- 1.473e-012 1.109e-012 -11.832 -11.955 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 1.000e-001 - Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 4.352e-018 4.453e-018 -17.361 -17.351 0.010 (0) -O(0) 1.035e-007 - O2 5.174e-008 5.295e-008 -7.286 -7.276 0.010 30.40 -Zn 4.403e-010 - Zn+2 4.217e-010 1.586e-010 -9.375 -9.800 -0.425 -23.59 - ZnOH+ 1.248e-011 9.748e-012 -10.904 -11.011 -0.107 (0) - Zn(OH)2 6.129e-012 6.272e-012 -11.213 -11.203 0.010 (0) - Zn(OH)3- 1.423e-015 1.112e-015 -14.847 -14.954 -0.107 (0) - Zn(OH)4-2 2.651e-020 9.873e-021 -19.577 -20.006 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.75 -7.75 0.00 H+ - H2(g) -39.45 -42.55 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.50 -7.67 -3.18 N2 - NH3(g) -58.45 -56.65 1.80 NH3 - O2(g) -4.38 -7.28 -2.89 O2 - Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 17. -------------------------------------- - - USE solution 1 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -8 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 1. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -1.389e-007 - -------------------------------Surface composition------------------------------ - -Hfo - 1.787e-008 Surface charge, eq - 3.193e-005 sigma, C/m**2 - 4.423e-005 psi, V - -1.722e-003 -F*psi/RT - 9.983e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 3.765e-006 0.753 3.765e-006 -5.424 - Hfo_sO- 5.708e-007 0.114 5.708e-007 -6.244 - Hfo_sOH2+ 5.688e-007 0.114 5.688e-007 -6.245 - Hfo_sOZn+ 9.575e-008 0.019 9.575e-008 -7.019 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.535e-004 0.768 1.535e-004 -3.814 - Hfo_wO- 2.328e-005 0.116 2.328e-005 -4.633 - Hfo_wOH2+ 2.320e-005 0.116 2.320e-005 -4.635 - Hfo_wOZn+ 4.089e-009 0.000 4.089e-009 -8.388 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 1.000e-001 1.000e-001 - Zn 1.628e-010 1.628e-010 - -----------------------------Description of solution---------------------------- - - pH = 8.000 Charge balance - pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10341 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.312e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.787e-008 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 11 - Total H = 1.110124e+002 - Total O = 5.580622e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.324e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 - H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.492 -42.482 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -55.241 -55.369 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.624 -56.614 0.010 24.46 -N(0) 2.979e-008 - N2 1.490e-008 1.524e-008 -7.827 -7.817 0.010 29.29 -N(3) 1.736e-012 - NO2- 1.736e-012 1.308e-012 -11.760 -11.883 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 1.000e-001 - Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.739e-018 7.920e-018 -17.111 -17.101 0.010 (0) -O(0) 7.448e-008 - O2 3.724e-008 3.811e-008 -7.429 -7.419 0.010 30.40 -Zn 1.628e-010 - Zn+2 1.482e-010 5.574e-011 -9.829 -10.254 -0.425 -23.59 - ZnOH+ 7.797e-012 6.091e-012 -11.108 -11.215 -0.107 (0) - Zn(OH)2 6.811e-012 6.969e-012 -11.167 -11.157 0.010 (0) - Zn(OH)3- 2.812e-015 2.196e-015 -14.551 -14.658 -0.107 (0) - Zn(OH)4-2 9.315e-020 3.469e-020 -19.031 -19.460 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -8.00 -8.00 0.00 H+ - H2(g) -39.38 -42.48 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.64 -7.82 -3.18 N2 - NH3(g) -58.41 -56.61 1.80 NH3 - O2(g) -4.53 -7.42 -2.89 O2 - Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 18. -------------------------------------- - - END ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 19. -------------------------------------- - - USER_GRAPH 1 - -detach - END ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 20. -------------------------------------- - - USER_GRAPH 2 Example 8 - -chart_title "Total Zn = 1e-4 molal" - -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance - -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" - -axis_scale x_axis 5.0 8.0 1 0.25 - -axis_scale y_axis 1e-8 1e-3 1 1 log - -axis_scale sy_axis -0.15 0 0.03 - -start - 10 GRAPH_X -LA("H+") - 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") - 30 GRAPH_SY CHARGE_BALANCE * 1e3 - -end - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.399e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 1.124e-004 Surface charge, eq - 2.008e-001 sigma, C/m**2 - 1.228e-001 psi, V - -4.780e+000 -F*psi/RT - 8.398e-003 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH2+ 2.612e-006 0.522 2.612e-006 -5.583 - Hfo_sOH 2.055e-006 0.411 2.055e-006 -5.687 - Hfo_sOZn+ 2.958e-007 0.059 2.958e-007 -6.529 - Hfo_sO- 3.704e-008 0.007 3.704e-008 -7.431 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH2+ 1.110e-004 0.555 1.110e-004 -3.954 - Hfo_wOH 8.737e-005 0.437 8.737e-005 -4.059 - Hfo_wO- 1.575e-006 0.008 1.575e-006 -5.803 - Hfo_wOZn+ 1.317e-008 0.000 1.317e-008 -7.881 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.967e-002 9.967e-002 - Zn 9.969e-005 9.969e-005 - -----------------------------Description of solution---------------------------- - - pH = 5.000 Charge balance - pe = 15.095 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.211e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.124e-004 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 21 - Total H = 1.110122e+002 - Total O = 5.580609e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.212e-005 1.000e-005 -4.917 -5.000 -0.083 0.00 - OH- 1.325e-009 1.009e-009 -8.878 -8.996 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.349 -43.339 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -52.670 -52.798 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -57.052 -57.042 0.010 24.46 -N(0) 1.543e-006 - N2 7.716e-007 7.896e-007 -6.113 -6.103 0.010 29.29 -N(3) 2.412e-013 - NO2- 2.412e-013 1.817e-013 -12.618 -12.741 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.967e-002 - Na+ 9.967e-002 7.825e-002 -1.001 -1.107 -0.105 -1.09 - NaOH 7.714e-021 7.893e-021 -20.113 -20.103 0.010 (0) -O(0) 3.857e-006 - O2 1.929e-006 1.974e-006 -5.715 -5.705 0.010 30.40 -Zn 9.969e-005 - Zn+2 9.969e-005 3.749e-005 -4.001 -4.426 -0.425 -23.59 - ZnOH+ 5.245e-009 4.097e-009 -8.280 -8.388 -0.107 (0) - Zn(OH)2 4.582e-012 4.688e-012 -11.339 -11.329 0.010 (0) - Zn(OH)3- 1.891e-018 1.478e-018 -17.723 -17.830 -0.107 (0) - Zn(OH)4-2 6.267e-026 2.334e-026 -25.203 -25.632 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.00 -5.00 0.00 H+ - H2(g) -40.24 -43.34 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -2.93 -6.10 -3.18 N2 - NH3(g) -58.84 -57.04 1.80 NH3 - O2(g) -2.81 -5.70 -2.89 O2 - Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 21. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.177e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 9.689e-005 Surface charge, eq - 1.731e-001 sigma, C/m**2 - 1.153e-001 psi, V - -4.489e+000 -F*psi/RT - 1.123e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 2.155e-006 0.431 2.155e-006 -5.667 - Hfo_sOH2+ 2.059e-006 0.412 2.059e-006 -5.686 - Hfo_sOZn+ 7.340e-007 0.147 7.340e-007 -6.134 - Hfo_sO- 5.165e-008 0.010 5.166e-008 -7.287 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.010e-004 0.505 1.010e-004 -3.996 - Hfo_wOH2+ 9.653e-005 0.483 9.653e-005 -4.015 - Hfo_wO- 2.421e-006 0.012 2.421e-006 -5.616 - Hfo_wOZn+ 3.603e-008 0.000 3.603e-008 -7.443 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.970e-002 9.970e-002 - Zn 9.923e-005 9.923e-005 - -----------------------------Description of solution---------------------------- - - pH = 5.250 Charge balance - pe = 14.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -6.802e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -9.689e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 22 - Total H = 1.110122e+002 - Total O = 5.580611e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.813e-006 5.623e-006 -5.167 -5.250 -0.083 0.00 - OH- 2.355e-009 1.794e-009 -8.628 -8.746 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.278 -43.268 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -52.884 -53.012 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -57.017 -57.007 0.010 24.46 -N(0) 1.110e-006 - N2 5.552e-007 5.682e-007 -6.256 -6.246 0.010 29.29 -N(3) 2.843e-013 - NO2- 2.843e-013 2.142e-013 -12.546 -12.669 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.970e-002 - Na+ 9.970e-002 7.827e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 1.372e-020 1.404e-020 -19.863 -19.853 0.010 (0) -O(0) 2.776e-006 - O2 1.388e-006 1.420e-006 -5.858 -5.848 0.010 30.40 -Zn 9.923e-005 - Zn+2 9.922e-005 3.732e-005 -4.003 -4.428 -0.425 -23.59 - ZnOH+ 9.283e-009 7.252e-009 -8.032 -8.140 -0.107 (0) - Zn(OH)2 1.442e-011 1.476e-011 -10.841 -10.831 0.010 (0) - Zn(OH)3- 1.059e-017 8.270e-018 -16.975 -17.083 -0.107 (0) - Zn(OH)4-2 6.238e-025 2.323e-025 -24.205 -24.634 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.25 -5.25 0.00 H+ - H2(g) -40.17 -43.27 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.07 -6.25 -3.18 N2 - NH3(g) -58.80 -57.01 1.80 NH3 - O2(g) -2.96 -5.85 -2.89 O2 - Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 22. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 9.831e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 8.259e-005 Surface charge, eq - 1.476e-001 sigma, C/m**2 - 1.073e-001 psi, V - -4.178e+000 -F*psi/RT - 1.533e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOH 1.935e-006 0.387 1.935e-006 -5.713 - Hfo_sOZn+ 1.585e-006 0.317 1.585e-006 -5.800 - Hfo_sOH2+ 1.419e-006 0.284 1.419e-006 -5.848 - Hfo_sO- 6.044e-008 0.012 6.044e-008 -7.219 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.133e-004 0.566 1.133e-004 -3.946 - Hfo_wOH2+ 8.309e-005 0.415 8.309e-005 -4.080 - Hfo_wO- 3.538e-006 0.018 3.538e-006 -5.451 - Hfo_wOZn+ 9.715e-008 0.000 9.715e-008 -7.013 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.972e-002 9.972e-002 - Zn 9.832e-005 9.832e-005 - -----------------------------Description of solution---------------------------- - - pH = 5.500 Charge balance - pe = 14.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10336 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -3.811e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -8.259e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 22 - Total H = 1.110123e+002 - Total O = 5.580613e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.831e-006 3.162e-006 -5.417 -5.500 -0.083 0.00 - OH- 4.189e-009 3.190e-009 -8.378 -8.496 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.206 -43.196 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.099 -53.227 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.981 -56.971 0.010 24.46 -N(0) 7.992e-007 - N2 3.996e-007 4.089e-007 -6.398 -6.388 0.010 29.29 -N(3) 3.351e-013 - NO2- 3.351e-013 2.525e-013 -12.475 -12.598 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.972e-002 - Na+ 9.972e-002 7.828e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 2.440e-020 2.497e-020 -19.613 -19.603 0.010 (0) -O(0) 1.998e-006 - O2 9.990e-007 1.022e-006 -6.000 -5.990 0.010 30.40 -Zn 9.832e-005 - Zn+2 9.830e-005 3.697e-005 -4.007 -4.432 -0.425 -23.59 - ZnOH+ 1.636e-008 1.278e-008 -7.786 -7.894 -0.107 (0) - Zn(OH)2 4.518e-011 4.623e-011 -10.345 -10.335 0.010 (0) - Zn(OH)3- 5.898e-017 4.607e-017 -16.229 -16.337 -0.107 (0) - Zn(OH)4-2 6.180e-024 2.301e-024 -23.209 -23.638 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.50 -5.50 0.00 H+ - H2(g) -40.10 -43.20 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.21 -6.39 -3.18 N2 - NH3(g) -58.77 -56.97 1.80 NH3 - O2(g) -3.10 -5.99 -2.89 O2 - Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 23. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -5.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 8.082e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 6.970e-005 Surface charge, eq - 1.245e-001 sigma, C/m**2 - 9.893e-002 psi, V - -3.851e+000 -F*psi/RT - 2.126e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 2.764e-006 0.553 2.764e-006 -5.558 - Hfo_sOH 1.387e-006 0.277 1.387e-006 -5.858 - Hfo_sOH2+ 7.937e-007 0.159 7.937e-007 -6.100 - Hfo_sO- 5.552e-008 0.011 5.552e-008 -7.256 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.239e-004 0.619 1.239e-004 -3.907 - Hfo_wOH2+ 7.090e-005 0.354 7.090e-005 -4.149 - Hfo_wO- 4.959e-006 0.025 4.959e-006 -5.305 - Hfo_wOZn+ 2.585e-007 0.001 2.585e-007 -6.588 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.973e-002 9.973e-002 - Zn 9.698e-005 9.698e-005 - -----------------------------Description of solution---------------------------- - - pH = 5.750 Charge balance - pe = 14.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10336 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -2.118e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -6.970e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 22 - Total H = 1.110123e+002 - Total O = 5.580615e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.155e-006 1.778e-006 -5.667 -5.750 -0.083 0.00 - OH- 7.449e-009 5.672e-009 -8.128 -8.246 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.135 -43.125 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 24.46 -N(0) 5.751e-007 - N2 2.876e-007 2.943e-007 -6.541 -6.531 0.010 29.29 -N(3) 3.950e-013 - NO2- 3.950e-013 2.976e-013 -12.403 -12.526 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.973e-002 - Na+ 9.973e-002 7.830e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 4.340e-020 4.441e-020 -19.362 -19.352 0.010 (0) -O(0) 1.438e-006 - O2 7.189e-007 7.357e-007 -6.143 -6.133 0.010 30.40 -Zn 9.698e-005 - Zn+2 9.695e-005 3.646e-005 -4.013 -4.438 -0.425 -23.59 - ZnOH+ 2.868e-008 2.241e-008 -7.542 -7.650 -0.107 (0) - Zn(OH)2 1.409e-010 1.442e-010 -9.851 -9.841 0.010 (0) - Zn(OH)3- 3.271e-016 2.555e-016 -15.485 -15.593 -0.107 (0) - Zn(OH)4-2 6.095e-023 2.270e-023 -22.215 -22.644 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -5.75 -5.75 0.00 H+ - H2(g) -40.02 -43.12 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.36 -6.53 -3.18 N2 - NH3(g) -58.73 -56.94 1.80 NH3 - O2(g) -3.24 -6.13 -2.89 O2 - Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 24. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 6.522e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 5.821e-005 Surface charge, eq - 1.040e-001 sigma, C/m**2 - 9.013e-002 psi, V - -3.508e+000 -F*psi/RT - 2.995e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 3.828e-006 0.766 3.828e-006 -5.417 - Hfo_sOH 7.791e-007 0.156 7.791e-007 -6.108 - Hfo_sOH2+ 3.532e-007 0.071 3.532e-007 -6.452 - Hfo_sO- 3.937e-008 0.008 3.937e-008 -7.405 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.325e-004 0.663 1.325e-004 -3.878 - Hfo_wOH2+ 6.008e-005 0.300 6.008e-005 -4.221 - Hfo_wO- 6.698e-006 0.033 6.698e-006 -5.174 - Hfo_wOZn+ 6.820e-007 0.003 6.820e-007 -6.166 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.975e-002 9.975e-002 - Zn 9.549e-005 9.549e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.000 Charge balance - pe = 13.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.147e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.821e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 24 - Total H = 1.110123e+002 - Total O = 5.580617e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.212e-006 1.000e-006 -5.917 -6.000 -0.083 0.00 - OH- 1.325e-008 1.009e-008 -7.878 -7.996 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -43.063 -43.053 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 24.46 -N(0) 4.139e-007 - N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 29.29 -N(3) 4.657e-013 - NO2- 4.657e-013 3.508e-013 -12.332 -12.455 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.975e-002 - Na+ 9.975e-002 7.831e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 7.719e-020 7.899e-020 -19.112 -19.102 0.010 (0) -O(0) 1.035e-006 - O2 5.174e-007 5.295e-007 -6.286 -6.276 0.010 30.40 -Zn 9.549e-005 - Zn+2 9.544e-005 3.589e-005 -4.020 -4.445 -0.425 -23.59 - ZnOH+ 5.021e-008 3.922e-008 -7.299 -7.406 -0.107 (0) - Zn(OH)2 4.386e-010 4.488e-010 -9.358 -9.348 0.010 (0) - Zn(OH)3- 1.811e-015 1.414e-015 -14.742 -14.849 -0.107 (0) - Zn(OH)4-2 6.000e-022 2.234e-022 -21.222 -21.651 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.00 -6.00 0.00 H+ - H2(g) -39.95 -43.05 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.50 -6.67 -3.18 N2 - NH3(g) -58.70 -56.90 1.80 NH3 - O2(g) -3.38 -6.28 -2.89 O2 - Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 25. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 5.093e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 4.811e-005 Surface charge, eq - 8.597e-002 sigma, C/m**2 - 8.102e-002 psi, V - -3.154e+000 -F*psi/RT - 4.270e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.478e-006 0.896 4.478e-006 -5.349 - Hfo_sOH 3.663e-007 0.073 3.663e-007 -6.436 - Hfo_sOH2+ 1.331e-007 0.027 1.331e-007 -6.876 - Hfo_sO- 2.309e-008 0.005 2.309e-008 -7.637 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.390e-004 0.695 1.390e-004 -3.857 - Hfo_wOH2+ 5.050e-005 0.253 5.050e-005 -4.297 - Hfo_wO- 8.759e-006 0.044 8.759e-006 -5.058 - Hfo_wOZn+ 1.779e-006 0.009 1.779e-006 -5.750 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.976e-002 9.976e-002 - Zn 9.374e-005 9.374e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.250 Charge balance - pe = 13.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -5.675e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.811e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 22 - Total H = 1.110124e+002 - Total O = 5.580618e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 6.813e-007 5.623e-007 -6.167 -6.250 -0.083 0.00 - OH- 2.355e-008 1.794e-008 -7.628 -7.746 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.992 -42.982 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.741 -53.869 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.874 -56.864 0.010 24.46 -N(0) 2.980e-007 - N2 1.490e-007 1.525e-007 -6.827 -6.817 0.010 29.29 -N(3) 5.489e-013 - NO2- 5.489e-013 4.136e-013 -12.260 -12.383 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.976e-002 - Na+ 9.976e-002 7.832e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 1.373e-019 1.405e-019 -18.862 -18.852 0.010 (0) -O(0) 7.447e-007 - O2 3.723e-007 3.810e-007 -6.429 -6.419 0.010 30.40 -Zn 9.374e-005 - Zn+2 9.365e-005 3.522e-005 -4.028 -4.453 -0.425 -23.59 - ZnOH+ 8.762e-008 6.845e-008 -7.057 -7.165 -0.107 (0) - Zn(OH)2 1.361e-009 1.393e-009 -8.866 -8.856 0.010 (0) - Zn(OH)3- 9.992e-015 7.805e-015 -14.000 -14.108 -0.107 (0) - Zn(OH)4-2 5.888e-021 2.192e-021 -20.230 -20.659 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.25 -6.25 0.00 H+ - H2(g) -39.88 -42.98 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.64 -6.82 -3.18 N2 - NH3(g) -58.66 -56.86 1.80 NH3 - O2(g) -3.53 -6.42 -2.89 O2 - Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 26. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.50 -6.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 3.593e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 3.957e-005 Surface charge, eq - 7.070e-002 sigma, C/m**2 - 7.195e-002 psi, V - -2.801e+000 -F*psi/RT - 6.077e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.781e-006 0.956 4.781e-006 -5.320 - Hfo_sOH 1.598e-007 0.032 1.598e-007 -6.797 - Hfo_sOH2+ 4.647e-008 0.009 4.647e-008 -7.333 - Hfo_sO- 1.258e-008 0.003 1.258e-008 -7.900 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.428e-004 0.714 1.428e-004 -3.845 - Hfo_wOH2+ 4.152e-005 0.208 4.152e-005 -4.382 - Hfo_wO- 1.124e-005 0.056 1.124e-005 -4.949 - Hfo_wOZn+ 4.474e-006 0.022 4.474e-006 -5.349 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.978e-002 9.978e-002 - Zn 9.075e-005 9.075e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.500 Charge balance - pe = 13.380 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10337 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00583 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = -1.822e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.957e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 22 - Total H = 1.110124e+002 - Total O = 5.580620e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.832e-007 3.162e-007 -6.417 -6.500 -0.083 0.00 - OH- 4.189e-008 3.190e-008 -7.378 -7.496 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.920 -42.910 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -53.955 -54.083 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.837 -56.827 0.010 24.46 -N(0) 2.147e-007 - N2 1.074e-007 1.099e-007 -6.969 -6.959 0.010 29.29 -N(3) 6.473e-013 - NO2- 6.473e-013 4.876e-013 -12.189 -12.312 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.978e-002 - Na+ 9.978e-002 7.833e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 2.442e-019 2.499e-019 -18.612 -18.602 0.010 (0) -O(0) 5.356e-007 - O2 2.678e-007 2.741e-007 -6.572 -6.562 0.010 30.40 -Zn 9.075e-005 - Zn+2 9.059e-005 3.407e-005 -4.043 -4.468 -0.425 -23.59 - ZnOH+ 1.507e-007 1.177e-007 -6.822 -6.929 -0.107 (0) - Zn(OH)2 4.163e-009 4.260e-009 -8.381 -8.371 0.010 (0) - Zn(OH)3- 5.435e-014 4.246e-014 -13.265 -13.372 -0.107 (0) - Zn(OH)4-2 5.695e-020 2.121e-020 -19.245 -19.674 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.50 -6.50 0.00 H+ - H2(g) -39.81 -42.91 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.78 -6.96 -3.18 N2 - NH3(g) -58.62 -56.83 1.80 NH3 - O2(g) -3.67 -6.56 -2.89 O2 - Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 27. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -6.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -6.75 -6.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 1.705e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 3.287e-005 Surface charge, eq - 5.874e-002 sigma, C/m**2 - 6.371e-002 psi, V - -2.480e+000 -F*psi/RT - 8.376e-002 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.905e-006 0.981 4.905e-006 -5.309 - Hfo_sOH 7.162e-008 0.014 7.162e-008 -7.145 - Hfo_sOH2+ 1.615e-008 0.003 1.615e-008 -7.792 - Hfo_sO- 7.277e-009 0.001 7.277e-009 -8.138 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.430e-004 0.715 1.430e-004 -3.845 - Hfo_wOH2+ 3.224e-005 0.161 3.224e-005 -4.492 - Hfo_wO- 1.453e-005 0.073 1.453e-005 -4.838 - Hfo_wOZn+ 1.025e-005 0.051 1.025e-005 -4.989 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.980e-002 9.980e-002 - Zn 8.484e-005 8.484e-005 - -----------------------------Description of solution---------------------------- - - pH = 6.750 Charge balance - pe = 13.094 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10338 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.338e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.287e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 22 - Total H = 1.110124e+002 - Total O = 5.580621e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 2.155e-007 1.778e-007 -6.667 -6.750 -0.083 0.00 - OH- 7.449e-008 5.672e-008 -7.128 -7.246 -0.118 -3.73 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.849 -42.839 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.169 -54.297 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.802 -56.792 0.010 24.46 -N(0) 1.546e-007 - N2 7.730e-008 7.910e-008 -7.112 -7.102 0.010 29.29 -N(3) 7.630e-013 - NO2- 7.630e-013 5.748e-013 -12.117 -12.240 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.980e-002 - Na+ 9.980e-002 7.835e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 4.343e-019 4.444e-019 -18.362 -18.352 0.010 (0) -O(0) 3.854e-007 - O2 1.927e-007 1.972e-007 -6.715 -6.705 0.010 30.40 -Zn 8.484e-005 - Zn+2 8.458e-005 3.181e-005 -4.073 -4.497 -0.425 -23.59 - ZnOH+ 2.502e-007 1.955e-007 -6.602 -6.709 -0.107 (0) - Zn(OH)2 1.229e-008 1.258e-008 -7.910 -7.900 0.010 (0) - Zn(OH)3- 2.854e-013 2.229e-013 -12.545 -12.652 -0.107 (0) - Zn(OH)4-2 5.317e-019 1.980e-019 -18.274 -18.703 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -6.75 -6.75 0.00 H+ - H2(g) -39.74 -42.84 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.93 -7.10 -3.18 N2 - NH3(g) -58.59 -56.79 1.80 NH3 - O2(g) -3.81 -6.71 -2.89 O2 - Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 28. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -7.649e-006 - -------------------------------Surface composition------------------------------ - -Hfo - 2.819e-005 Surface charge, eq - 5.037e-002 sigma, C/m**2 - 5.718e-002 psi, V - -2.226e+000 -F*psi/RT - 1.080e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.953e-006 0.991 4.953e-006 -5.305 - Hfo_sOH 3.577e-008 0.007 3.577e-008 -7.447 - Hfo_sOH2+ 5.846e-009 0.001 5.846e-009 -8.233 - Hfo_sO- 5.014e-009 0.001 5.014e-009 -8.300 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.381e-004 0.690 1.381e-004 -3.860 - Hfo_wOH2+ 2.256e-005 0.113 2.256e-005 -4.647 - Hfo_wOZn+ 2.002e-005 0.100 2.002e-005 -4.699 - Hfo_wO- 1.935e-005 0.097 1.935e-005 -4.713 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.982e-002 9.982e-002 - Zn 7.503e-005 7.503e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.000 Charge balance - pe = 12.809 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10338 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.001e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.724e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.819e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 - Total H = 1.110125e+002 - Total O = 5.580624e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.325e-007 1.009e-007 -6.878 -6.996 -0.118 -3.73 - H+ 1.212e-007 1.000e-007 -6.917 -7.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.778 -42.768 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.384 -54.512 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.767 -56.757 0.010 24.46 -N(0) 1.110e-007 - N2 5.552e-008 5.682e-008 -7.256 -7.246 0.010 29.29 -N(3) 8.991e-013 - NO2- 8.991e-013 6.773e-013 -12.046 -12.169 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.982e-002 - Na+ 9.982e-002 7.837e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 7.725e-019 7.905e-019 -18.112 -18.102 0.010 (0) -O(0) 2.776e-007 - O2 1.388e-007 1.420e-007 -6.858 -6.848 0.010 30.40 -Zn 7.503e-005 - Zn+2 7.460e-005 2.806e-005 -4.127 -4.552 -0.425 -23.59 - ZnOH+ 3.925e-007 3.066e-007 -6.406 -6.513 -0.107 (0) - Zn(OH)2 3.428e-008 3.508e-008 -7.465 -7.455 0.010 (0) - Zn(OH)3- 1.415e-012 1.106e-012 -11.849 -11.956 -0.107 (0) - Zn(OH)4-2 4.690e-018 1.746e-018 -17.329 -17.758 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.00 -7.00 0.00 H+ - H2(g) -39.67 -42.77 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.07 -7.25 -3.18 N2 - NH3(g) -58.55 -56.76 1.80 NH3 - O2(g) -3.96 -6.85 -2.89 O2 - Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 29. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.2500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -3.630e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.512e-005 Surface charge, eq - 4.488e-002 sigma, C/m**2 - 5.252e-002 psi, V - -2.044e+000 -F*psi/RT - 1.295e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.973e-006 0.995 4.973e-006 -5.303 - Hfo_sOH 2.032e-008 0.004 2.032e-008 -7.692 - Hfo_sO- 4.224e-009 0.001 4.224e-009 -8.374 - Hfo_sOH2+ 2.240e-009 0.000 2.240e-009 -8.650 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.270e-004 0.635 1.270e-004 -3.896 - Hfo_wOZn+ 3.255e-005 0.163 3.255e-005 -4.487 - Hfo_wO- 2.641e-005 0.132 2.641e-005 -4.578 - Hfo_wOH2+ 1.400e-005 0.070 1.400e-005 -4.854 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.985e-002 9.985e-002 - Zn 6.248e-005 6.248e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.250 Charge balance - pe = 12.523 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.254e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.512e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 - Total H = 1.110125e+002 - Total O = 5.580627e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 2.355e-007 1.794e-007 -6.628 -6.746 -0.118 -3.73 - H+ 6.813e-008 5.623e-008 -7.167 -7.250 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.706 -42.696 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.598 -54.726 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.731 -56.721 0.010 24.46 -N(0) 7.994e-008 - N2 3.997e-008 4.090e-008 -7.398 -7.388 0.010 29.29 -N(3) 1.060e-012 - NO2- 1.060e-012 7.985e-013 -11.975 -12.098 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.985e-002 - Na+ 9.985e-002 7.839e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 1.374e-018 1.406e-018 -17.862 -17.852 0.010 (0) -O(0) 1.998e-007 - O2 9.989e-008 1.022e-007 -7.000 -6.990 0.010 30.40 -Zn 6.248e-005 - Zn+2 6.181e-005 2.325e-005 -4.209 -4.634 -0.425 -23.59 - ZnOH+ 5.783e-007 4.517e-007 -6.238 -6.345 -0.107 (0) - Zn(OH)2 8.983e-008 9.192e-008 -7.047 -7.037 0.010 (0) - Zn(OH)3- 6.595e-012 5.152e-012 -11.181 -11.288 -0.107 (0) - Zn(OH)4-2 3.886e-017 1.447e-017 -16.411 -16.840 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.25 -7.25 0.00 H+ - H2(g) -39.60 -42.70 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.21 -7.39 -3.18 N2 - NH3(g) -58.52 -56.72 1.80 NH3 - O2(g) -4.10 -6.99 -2.89 O2 - Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 30. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.5000e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.50 -7.50 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -6.535e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.288e-005 Surface charge, eq - 4.088e-002 sigma, C/m**2 - 4.889e-002 psi, V - -1.903e+000 -F*psi/RT - 1.491e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.982e-006 0.996 4.982e-006 -5.303 - Hfo_sOH 1.269e-008 0.003 1.269e-008 -7.896 - Hfo_sO- 4.074e-009 0.001 4.074e-009 -8.390 - Hfo_sOH2+ 9.061e-010 0.000 9.061e-010 -9.043 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 1.109e-004 0.555 1.109e-004 -3.955 - Hfo_wOZn+ 4.558e-005 0.228 4.558e-005 -4.341 - Hfo_wO- 3.560e-005 0.178 3.560e-005 -4.449 - Hfo_wOH2+ 7.916e-006 0.040 7.916e-006 -5.102 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.988e-002 9.988e-002 - Zn 4.944e-005 4.944e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.500 Charge balance - pe = 12.237 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.631e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.288e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 23 - Total H = 1.110126e+002 - Total O = 5.580630e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 4.189e-007 3.190e-007 -6.378 -6.496 -0.118 -3.73 - H+ 3.831e-008 3.162e-008 -7.417 -7.500 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.635 -42.625 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -54.812 -54.940 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.694 -56.684 0.010 24.46 -N(0) 5.762e-008 - N2 2.881e-008 2.948e-008 -7.540 -7.530 0.010 29.29 -N(3) 1.250e-012 - NO2- 1.250e-012 9.415e-013 -11.903 -12.026 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.988e-002 - Na+ 9.988e-002 7.841e-002 -1.001 -1.106 -0.105 -1.09 - NaOH 2.444e-018 2.501e-018 -17.612 -17.602 0.010 (0) -O(0) 1.437e-007 - O2 7.184e-008 7.352e-008 -7.144 -7.134 0.010 30.40 -Zn 4.944e-005 - Zn+2 4.841e-005 1.821e-005 -4.315 -4.740 -0.425 -23.59 - ZnOH+ 8.055e-007 6.292e-007 -6.094 -6.201 -0.107 (0) - Zn(OH)2 2.225e-007 2.277e-007 -6.653 -6.643 0.010 (0) - Zn(OH)3- 2.905e-011 2.269e-011 -10.537 -10.644 -0.107 (0) - Zn(OH)4-2 3.043e-016 1.133e-016 -15.517 -15.946 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.50 -7.50 0.00 H+ - H2(g) -39.52 -42.62 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.35 -7.53 -3.18 N2 - NH3(g) -58.48 -56.68 1.80 NH3 - O2(g) -4.24 -7.13 -2.89 O2 - Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 31. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -7.7500e+000 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -9.247e-005 - -------------------------------Surface composition------------------------------ - -Hfo - 2.080e-005 Surface charge, eq - 3.717e-002 sigma, C/m**2 - 4.535e-002 psi, V - -1.765e+000 -F*psi/RT - 1.711e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.987e-006 0.997 4.987e-006 -5.302 - Hfo_sOH 8.387e-009 0.002 8.387e-009 -8.076 - Hfo_sO- 4.171e-009 0.001 4.171e-009 -8.380 - Hfo_sOH2+ 3.863e-010 0.000 3.863e-010 -9.413 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 9.233e-005 0.462 9.233e-005 -4.035 - Hfo_wOZn+ 5.749e-005 0.287 5.749e-005 -4.240 - Hfo_wO- 4.592e-005 0.230 4.592e-005 -4.338 - Hfo_wOH2+ 4.253e-006 0.021 4.253e-006 -5.371 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.991e-002 9.991e-002 - Zn 3.752e-005 3.752e-005 - -----------------------------Description of solution---------------------------- - - pH = 7.750 Charge balance - pe = 11.952 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10339 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.832e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.080e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 25 - Total H = 1.110126e+002 - Total O = 5.580632e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 7.448e-007 5.672e-007 -6.128 -6.246 -0.118 -3.73 - H+ 2.155e-008 1.778e-008 -7.667 -7.750 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -55.027 -55.155 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.659 -56.649 0.010 24.46 -N(0) 4.139e-008 - N2 2.070e-008 2.118e-008 -7.684 -7.674 0.010 29.29 -N(3) 1.473e-012 - NO2- 1.473e-012 1.109e-012 -11.832 -11.955 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.991e-002 - Na+ 9.991e-002 7.844e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 4.348e-018 4.449e-018 -17.362 -17.352 0.010 (0) -O(0) 1.035e-007 - O2 5.174e-008 5.295e-008 -7.286 -7.276 0.010 30.40 -Zn 3.752e-005 - Zn+2 3.594e-005 1.352e-005 -4.444 -4.869 -0.425 -23.59 - ZnOH+ 1.063e-006 8.307e-007 -5.973 -6.081 -0.107 (0) - Zn(OH)2 5.223e-007 5.345e-007 -6.282 -6.272 0.010 (0) - Zn(OH)3- 1.213e-010 9.473e-011 -9.916 -10.024 -0.107 (0) - Zn(OH)4-2 2.259e-015 8.414e-016 -14.646 -15.075 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -7.75 -7.75 0.00 H+ - H2(g) -39.45 -42.55 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.50 -7.67 -3.18 N2 - NH3(g) -58.45 -56.65 1.80 NH3 - O2(g) -4.38 -7.28 -2.89 O2 - Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 32. -------------------------------------- - - USE solution 2 - USE surface 1 - EQUILIBRIUM_PHASES 1 - Fix_H+ -8 NaOH 10.0 - END ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -Using solution 2. -Using surface 1. -Using pure phase assemblage 1. - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+001 1.000e+001 -1.167e-004 - -------------------------------Surface composition------------------------------ - -Hfo - 1.854e-005 Surface charge, eq - 3.313e-002 sigma, C/m**2 - 4.129e-002 psi, V - -1.607e+000 -F*psi/RT - 2.004e-001 exp(-F*psi/RT) - 6.000e+002 specific area, m**2/g - 5.400e+001 m**2 for 9.000e-002 g - - -Hfo_s - 5.000e-006 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_sOZn+ 4.990e-006 0.998 4.990e-006 -5.302 - Hfo_sOH 5.759e-009 0.001 5.759e-009 -8.240 - Hfo_sO- 4.349e-009 0.001 4.349e-009 -8.362 - Hfo_sOH2+ 1.747e-010 0.000 1.747e-010 -9.758 - -Hfo_w - 2.000e-004 moles - Mole Log - Species Moles Fraction Molality Molality - - Hfo_wOH 7.427e-005 0.371 7.427e-005 -4.129 - Hfo_wOZn+ 6.739e-005 0.337 6.739e-005 -4.171 - Hfo_wO- 5.609e-005 0.280 5.609e-005 -4.251 - Hfo_wOH2+ 2.253e-006 0.011 2.253e-006 -5.647 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - N 1.000e-001 1.000e-001 - Na 9.993e-002 9.993e-002 - Zn 2.762e-005 2.762e-005 - -----------------------------Description of solution---------------------------- - - pH = 8.000 Charge balance - pe = 11.666 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 10340 - Density (g/cm3) = 1.00265 - Volume (L) = 1.00584 - Activity of water = 0.997 - Ionic strength = 1.000e-001 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 4.948e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -1.854e-005 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 24 - Total H = 1.110127e+002 - Total O = 5.580635e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.325e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 - H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 - H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -42.492 -42.482 0.010 28.61 -N(-3) 0.000e+000 - NH4+ 0.000e+000 0.000e+000 -55.241 -55.369 -0.128 18.17 - NH3 0.000e+000 0.000e+000 -56.624 -56.614 0.010 24.46 -N(0) 2.980e-008 - N2 1.490e-008 1.525e-008 -7.827 -7.817 0.010 29.29 -N(3) 1.736e-012 - NO2- 1.736e-012 1.308e-012 -11.760 -11.883 -0.123 25.24 -N(5) 1.000e-001 - NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 -Na 9.993e-002 - Na+ 9.993e-002 7.845e-002 -1.000 -1.105 -0.105 -1.09 - NaOH 7.734e-018 7.914e-018 -17.112 -17.102 0.010 (0) -O(0) 7.447e-008 - O2 3.724e-008 3.810e-008 -7.429 -7.419 0.010 30.40 -Zn 2.762e-005 - Zn+2 2.514e-005 9.458e-006 -4.600 -5.024 -0.425 -23.59 - ZnOH+ 1.323e-006 1.033e-006 -5.878 -5.986 -0.107 (0) - Zn(OH)2 1.156e-006 1.183e-006 -5.937 -5.927 0.010 (0) - Zn(OH)3- 4.771e-010 3.727e-010 -9.321 -9.429 -0.107 (0) - Zn(OH)4-2 1.581e-014 5.887e-015 -13.801 -14.230 -0.429 (0) - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Fix_H+ -8.00 -8.00 0.00 H+ - H2(g) -39.38 -42.48 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.64 -7.82 -3.18 N2 - NH3(g) -58.41 -56.61 1.80 NH3 - O2(g) -4.53 -7.42 -2.89 O2 - Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 - - ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 33. -------------------------------------- - - END ------------------- -End of simulation. ------------------- - -------------------------------------- -Reading input data for simulation 34. -------------------------------------- - -------------------------------- -End of Run after 1.058 Seconds. -------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex8.sel b/phreeqc3-examples/examples_pc/ex8.sel deleted file mode 100644 index c1e22320..00000000 --- a/phreeqc3-examples/examples_pc/ex8.sel +++ /dev/null @@ -1,27 +0,0 @@ - sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ - 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-005 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-008 1.3174e-011 3.1450e-010 - 6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-006 0.0999508 0.999998 -9.66739e-005 -0.0483609 9.9094e-008 3.6062e-011 8.6083e-010 - 7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-006 0.0999584 0.999998 -8.21357e-005 -0.0410851 9.7570e-008 9.7072e-011 2.3165e-009 - 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-006 0.0999652 0.999999 -6.88825e-005 -0.0344533 9.3666e-008 2.5380e-010 6.0522e-009 - 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-006 0.0999713 0.999999 -5.70006e-005 -0.0285086 8.4496e-008 6.2324e-010 1.4836e-008 - 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-007 0.0999766 0.999999 -4.64735e-005 -0.0232422 6.6729e-008 1.3432e-009 3.1864e-008 - 11 react 1 -99 0 1 6.5 13.3802 -99 25.000 -3.41177e-007 0.0999813 0.999999 -3.7219e-005 -0.018613 4.2359e-008 2.3391e-009 5.5230e-008 - 12 react 1 -99 0 1 6.75 13.0945 -99 25.000 -1.40904e-007 0.0999854 0.999999 -2.91148e-005 -0.0145595 2.1076e-008 3.2169e-009 7.5642e-008 - 13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-008 0.0999891 1 -2.20135e-005 -0.011008 8.7607e-009 3.7285e-009 8.7461e-008 - 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-007 0.0999923 1 -1.57484e-005 -0.0078748 3.3044e-009 3.9562e-009 9.2704e-008 - 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-007 0.0999953 1 -1.01328e-005 -0.00506666 1.1918e-009 4.0447e-009 9.4738e-008 - 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-007 0.0999982 1 -4.96214e-006 -0.00248112 4.2167e-010 4.0771e-009 9.5483e-008 - 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-006 0.100001 1 -1.7871e-008 -8.9354e-006 1.4817e-010 4.0887e-009 9.5749e-008 - 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-005 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-005 1.3167e-008 2.9577e-007 - 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-006 0.10005 0.999998 -9.68903e-005 -0.0484692 9.9221e-005 3.6026e-008 7.3398e-007 - 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-006 0.100056 0.999998 -8.25933e-005 -0.041314 9.8302e-005 9.7147e-008 1.5849e-006 - 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-006 0.100062 0.999999 -6.96993e-005 -0.034862 9.6949e-005 2.5852e-007 2.7639e-006 - 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-006 0.100066 0.999999 -5.82072e-005 -0.0291122 9.5439e-005 6.8198e-007 3.8284e-006 - 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-007 0.100069 0.999999 -4.8109e-005 -0.0240603 9.3655e-005 1.7788e-006 4.4775e-006 - 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-007 0.100071 1 -3.95664e-005 -0.0197871 9.0590e-005 4.4736e-006 4.7812e-006 - 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-007 0.100068 1 -3.28748e-005 -0.0164401 8.4578e-005 1.0254e-005 4.9050e-006 - 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-007 0.10006 1 -2.81879e-005 -0.0140959 7.4599e-005 2.0021e-005 4.9534e-006 - 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-007 0.100049 1 -2.51184e-005 -0.0125608 6.1808e-005 3.2551e-005 4.9732e-006 - 30 react 2 -99 0 1 7.5 12.2373 -99 25.000 1.63108e-006 0.100037 1 -2.28778e-005 -0.0114402 4.8410e-005 4.5580e-005 4.9823e-006 - 31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-006 0.100026 1 -2.08025e-005 -0.0104023 3.5937e-005 5.7490e-005 4.9870e-006 - 32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-006 0.100017 1 -1.85413e-005 -0.00927139 2.5143e-005 6.7388e-005 4.9897e-006 diff --git a/phreeqc3-examples/examples_pc/ex9.out b/phreeqc3-examples/examples_pc/ex9.out deleted file mode 100644 index eb429e1b..00000000 --- a/phreeqc3-examples/examples_pc/ex9.out +++ /dev/null @@ -1,1336 +0,0 @@ - Input file: ..\examples\ex9 - Output file: ex9.out -Database file: ..\database\phreeqc.dat - ------------------- -Reading data base. ------------------- - - SOLUTION_MASTER_SPECIES - SOLUTION_SPECIES - PHASES - EXCHANGE_MASTER_SPECIES - EXCHANGE_SPECIES - SURFACE_MASTER_SPECIES - SURFACE_SPECIES - RATES - END ------------------------------------- -Reading input data for simulation 1. ------------------------------------- - - TITLE Example 9.--Kinetically controlled oxidation of ferrous - iron. Decoupled valence states of iron. - SOLUTION_MASTER_SPECIES - Fe_di Fe_di+2 0.0 Fe_di 55.847 - Fe_tri Fe_tri+3 0.0 Fe_tri 55.847 - SOLUTION_SPECIES - Fe_di+2 = Fe_di+2 - log_k 0.0 - Fe_tri+3 = Fe_tri+3 - log_k 0.0 - Fe_di+2 + H2O = Fe_diOH+ + H+ - log_k -9.5 - delta_h 13.20 kcal - Fe_di+2 + Cl- = Fe_diCl+ - log_k 0.14 - Fe_di+2 + CO3-2 = Fe_diCO3 - log_k 4.38 - Fe_di+2 + HCO3- = Fe_diHCO3+ - log_k 2.0 - Fe_di+2 + SO4-2 = Fe_diSO4 - log_k 2.25 - delta_h 3.230 kcal - Fe_di+2 + HSO4- = Fe_diHSO4+ - log_k 1.08 - Fe_di+2 + 2HS- = Fe_di(HS)2 - log_k 8.95 - Fe_di+2 + 3HS- = Fe_di(HS)3- - log_k 10.987 - Fe_di+2 + HPO4-2 = Fe_diHPO4 - log_k 3.6 - Fe_di+2 + H2PO4- = Fe_diH2PO4+ - log_k 2.7 - Fe_di+2 + F- = Fe_diF+ - log_k 1.0 - Fe_tri+3 + H2O = Fe_triOH+2 + H+ - log_k -2.19 - delta_h 10.4 kcal - Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+ - log_k -5.67 - delta_h 17.1 kcal - Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+ - log_k -12.56 - delta_h 24.8 kcal - Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+ - log_k -21.6 - delta_h 31.9 kcal - 2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+ - log_k -2.95 - delta_h 13.5 kcal - 3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+ - log_k -6.3 - delta_h 14.3 kcal - Fe_tri+3 + Cl- = Fe_triCl+2 - log_k 1.48 - delta_h 5.6 kcal - Fe_tri+3 + 2 Cl- = Fe_triCl2+ - log_k 2.13 - Fe_tri+3 + 3 Cl- = Fe_triCl3 - log_k 1.13 - Fe_tri+3 + SO4-2 = Fe_triSO4+ - log_k 4.04 - delta_h 3.91 kcal - Fe_tri+3 + HSO4- = Fe_triHSO4+2 - log_k 2.48 - Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2- - log_k 5.38 - delta_h 4.60 kcal - Fe_tri+3 + HPO4-2 = Fe_triHPO4+ - log_k 5.43 - delta_h 5.76 kcal - Fe_tri+3 + H2PO4- = Fe_triH2PO4+2 - log_k 5.43 - Fe_tri+3 + F- = Fe_triF+2 - log_k 6.2 - delta_h 2.7 kcal - Fe_tri+3 + 2 F- = Fe_triF2+ - log_k 10.8 - delta_h 4.8 kcal - Fe_tri+3 + 3 F- = Fe_triF3 - log_k 14.0 - delta_h 5.4 kcal - PHASES - Goethite - Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O - log_k -1.0 - END ------ -TITLE ------ - - Example 9.--Kinetically controlled oxidation of ferrous - iron. Decoupled valence states of iron. - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 2. ------------------------------------- - - SOLUTION 1 - pH 7.0 - pe 10.0 O2(g) -0.67 - Fe_di 0.1 - Na 10. - Cl 10. charge - EQUILIBRIUM_PHASES 1 - O2(g) -0.67 - RATES - Fe_di_ox - start - 10 Fe_di = TOT("Fe_di") - 20 if (Fe_di <= 0) then goto 200 - 30 p_o2 = SR("O2(g)") - 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME - 200 SAVE moles - end - KINETICS 1 - Fe_di_ox - formula Fe_di -1.0 Fe_tri 1.0 - steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 - step_divide 1e-4 - INCREMENTAL_REACTIONS true - SELECTED_OUTPUT - file ex9.sel - reset false - USER_PUNCH - headings Days Fe(2) Fe(3) pH si_goethite - 10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") - USER_GRAPH Example 9 - -headings _time_ Fe(2) Fe(3) pH - -chart_title "Oxidation of Ferrous Iron" - -axis_titles "Time, in days" "Micromole per kilogram water" "pH" - -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 - -start - 10 GRAPH_X TOTAL_TIME / 3600 / 24 - 20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6 - 30 GRAPH_SY -LA("H+") - -end - END -------------------------------------------- -Beginning of initial solution calculations. -------------------------------------------- - -Initial solution 1. - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 Charge balance - Fe_di 1.000e-004 1.000e-004 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 7.000 - pe = 13.629 Equilibrium with O2(g) - Specific Conductance (uS/cm, 25 oC) = 1199 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.030e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.313e-007 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = 3.500e-018 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 9 - Total H = 1.110124e+002 - Total O = 5.550676e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - OH- 1.126e-007 1.012e-007 -6.949 -6.995 -0.046 -4.03 - H+ 1.096e-007 1.000e-007 -6.960 -7.000 -0.040 0.00 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 9.148e-007 8.240e-007 -6.039 -6.084 -0.045 (0) -Fe_di 1.000e-004 - Fe_di+2 9.886e-005 6.507e-005 -4.005 -4.187 -0.182 (0) - Fe_diCl+ 9.148e-007 8.240e-007 -6.039 -6.084 -0.045 (0) - Fe_diOH+ 2.284e-007 2.057e-007 -6.641 -6.687 -0.045 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 9.106e-020 9.128e-020 -19.041 -19.040 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------------------------------ -Beginning of batch-reaction calculations. ------------------------------------------ - -Reaction step 1. - -WARNING: Negative moles in solution for Fe_tri, -6.101497e-006. Recovering... -WARNING: Negative moles in solution for Fe_tri, -1.392301e-006. Recovering... -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 100 seconds (Incremented time: 100 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.066e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -2.665e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.893e-005 9.893e-005 - Fe_tri 1.066e-006 1.066e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 6.044 Charge balance - pe = 14.585 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1199 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.030e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.297e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -5.102e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 248 - Total H = 1.110124e+002 - Total O = 5.550676e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.895e-007 9.029e-007 -6.005 -6.044 -0.040 0.00 - OH- 1.247e-008 1.121e-008 -7.904 -7.951 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 9.069e-007 8.169e-007 -6.042 -6.088 -0.045 (0) - Fe_triCl+2 1.362e-013 8.965e-014 -12.866 -13.047 -0.182 (0) - Fe_triCl2+ 4.079e-015 3.674e-015 -14.389 -14.435 -0.045 (0) - Fe_triCl3 3.362e-018 3.370e-018 -17.473 -17.472 0.001 (0) -Fe_di 9.893e-005 - Fe_di+2 9.800e-005 6.450e-005 -4.009 -4.190 -0.182 (0) - Fe_diCl+ 9.069e-007 8.169e-007 -6.042 -6.088 -0.045 (0) - Fe_diOH+ 2.507e-008 2.259e-008 -7.601 -7.646 -0.045 (0) -Fe_tri 1.066e-006 - Fe_tri(OH)2+ 9.416e-007 8.481e-007 -6.026 -6.072 -0.045 (0) - Fe_tri(OH)3 1.207e-007 1.210e-007 -6.918 -6.917 0.001 (0) - Fe_triOH+2 3.514e-009 2.313e-009 -8.454 -8.636 -0.182 (0) - Fe_tri(OH)4- 1.356e-010 1.221e-010 -9.868 -9.913 -0.045 (0) - Fe_tri+3 8.292e-013 3.236e-013 -12.081 -12.490 -0.409 (0) - Fe_triCl+2 1.362e-013 8.965e-014 -12.866 -13.047 -0.182 (0) - Fe_triCl2+ 4.079e-015 3.674e-015 -14.389 -14.435 -0.045 (0) - Fe_tri2(OH)2+4 7.673e-016 1.440e-016 -15.115 -15.842 -0.727 (0) - Fe_triCl3 3.362e-018 3.370e-018 -17.473 -17.472 0.001 (0) - Fe_tri3(OH)4+5 3.484e-019 2.552e-020 -18.458 -19.593 -1.135 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 1.009e-020 1.011e-020 -19.996 -19.995 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.64 5.64 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 2. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 400 seconds (Incremented time: 500 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -7.416e-007 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -1.854e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.819e-005 9.819e-005 - Fe_tri 1.808e-006 1.808e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.807 Charge balance - pe = 14.823 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1199 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.030e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.039e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.712e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550676e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.711e-006 1.561e-006 -5.767 -5.807 -0.040 0.00 - OH- 7.211e-009 6.481e-009 -8.142 -8.188 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 9.002e-007 8.108e-007 -6.046 -6.091 -0.045 (0) - Fe_triCl+2 7.235e-013 4.762e-013 -12.141 -12.322 -0.182 (0) - Fe_triCl2+ 2.167e-014 1.951e-014 -13.664 -13.710 -0.045 (0) - Fe_triCl3 1.786e-017 1.790e-017 -16.748 -16.747 0.001 (0) -Fe_di 9.819e-005 - Fe_di+2 9.728e-005 6.403e-005 -4.012 -4.194 -0.182 (0) - Fe_diCl+ 9.002e-007 8.108e-007 -6.046 -6.091 -0.045 (0) - Fe_diOH+ 1.439e-008 1.296e-008 -7.842 -7.887 -0.045 (0) -Fe_tri 1.808e-006 - Fe_tri(OH)2+ 1.673e-006 1.507e-006 -5.777 -5.822 -0.045 (0) - Fe_tri(OH)3 1.240e-007 1.243e-007 -6.907 -6.906 0.001 (0) - Fe_triOH+2 1.080e-008 7.106e-009 -7.967 -8.148 -0.182 (0) - Fe_tri(OH)4- 8.057e-011 7.257e-011 -10.094 -10.139 -0.045 (0) - Fe_tri+3 4.405e-012 1.719e-012 -11.356 -11.765 -0.409 (0) - Fe_triCl+2 7.235e-013 4.762e-013 -12.141 -12.322 -0.182 (0) - Fe_triCl2+ 2.167e-014 1.951e-014 -13.664 -13.710 -0.045 (0) - Fe_tri2(OH)2+4 7.241e-015 1.359e-015 -14.140 -14.867 -0.727 (0) - Fe_triCl3 1.786e-017 1.790e-017 -16.748 -16.747 0.001 (0) - Fe_tri3(OH)4+5 5.841e-018 4.278e-019 -17.234 -18.369 -1.135 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 5.833e-021 5.847e-021 -20.234 -20.233 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.65 5.65 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 3. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 3100 seconds (Incremented time: 3600 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.626e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.065e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.657e-005 9.657e-005 - Fe_tri 3.433e-006 3.433e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.522 Charge balance - pe = 15.108 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1200 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 3.665e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.429e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 95 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 3.298e-006 3.009e-006 -5.482 -5.522 -0.040 0.00 - OH- 3.741e-009 3.362e-009 -8.427 -8.473 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.854e-007 7.975e-007 -6.053 -6.098 -0.045 (0) - Fe_triCl+2 5.249e-012 3.455e-012 -11.280 -11.462 -0.182 (0) - Fe_triCl2+ 1.572e-013 1.416e-013 -12.804 -12.849 -0.045 (0) - Fe_triCl3 1.296e-016 1.299e-016 -15.887 -15.886 0.001 (0) -Fe_di 9.657e-005 - Fe_di+2 9.567e-005 6.298e-005 -4.019 -4.201 -0.182 (0) - Fe_diCl+ 8.854e-007 7.975e-007 -6.053 -6.098 -0.045 (0) - Fe_diOH+ 7.345e-009 6.616e-009 -8.134 -8.179 -0.045 (0) -Fe_tri 3.433e-006 - Fe_tri(OH)2+ 3.267e-006 2.943e-006 -5.486 -5.531 -0.045 (0) - Fe_tri(OH)3 1.256e-007 1.259e-007 -6.901 -6.900 0.001 (0) - Fe_triOH+2 4.064e-008 2.675e-008 -7.391 -7.573 -0.182 (0) - Fe_tri(OH)4- 4.236e-011 3.815e-011 -10.373 -10.418 -0.045 (0) - Fe_tri+3 3.196e-011 1.247e-011 -10.495 -10.904 -0.409 (0) - Fe_triCl+2 5.249e-012 3.455e-012 -11.280 -11.462 -0.182 (0) - Fe_triCl2+ 1.572e-013 1.416e-013 -12.804 -12.849 -0.045 (0) - Fe_tri2(OH)2+4 1.026e-013 1.926e-014 -12.989 -13.715 -0.727 (0) - Fe_tri3(OH)4+5 1.616e-016 1.184e-017 -15.791 -16.927 -1.135 (0) - Fe_triCl3 1.296e-016 1.299e-016 -15.887 -15.886 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 3.026e-021 3.034e-021 -20.519 -20.518 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 4. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 10800 seconds (Incremented time: 14400 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.967e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.919e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.460e-005 9.460e-005 - Fe_tri 5.400e-006 5.400e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.324 Charge balance - pe = 15.306 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1201 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 5.632e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.114e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 5.200e-006 4.745e-006 -5.284 -5.324 -0.040 0.00 - OH- 2.373e-009 2.132e-009 -8.625 -8.671 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.674e-007 7.813e-007 -6.062 -6.107 -0.045 (0) - Fe_triCl+2 2.066e-011 1.360e-011 -10.685 -10.866 -0.182 (0) - Fe_triCl2+ 6.189e-013 5.574e-013 -12.208 -12.254 -0.045 (0) - Fe_triCl3 5.102e-016 5.114e-016 -15.292 -15.291 0.001 (0) -Fe_di 9.460e-005 - Fe_di+2 9.373e-005 6.170e-005 -4.028 -4.210 -0.182 (0) - Fe_diCl+ 8.674e-007 7.813e-007 -6.062 -6.107 -0.045 (0) - Fe_diOH+ 4.563e-009 4.110e-009 -8.341 -8.386 -0.045 (0) -Fe_tri 5.400e-006 - Fe_tri(OH)2+ 5.172e-006 4.659e-006 -5.286 -5.332 -0.045 (0) - Fe_tri(OH)3 1.262e-007 1.265e-007 -6.899 -6.898 0.001 (0) - Fe_triOH+2 1.015e-007 6.678e-008 -6.994 -7.175 -0.182 (0) - Fe_tri+3 1.258e-010 4.910e-011 -9.900 -10.309 -0.409 (0) - Fe_tri(OH)4- 2.697e-011 2.430e-011 -10.569 -10.614 -0.045 (0) - Fe_triCl+2 2.066e-011 1.360e-011 -10.685 -10.866 -0.182 (0) - Fe_tri2(OH)2+4 6.394e-013 1.200e-013 -12.194 -12.921 -0.726 (0) - Fe_triCl2+ 6.189e-013 5.574e-013 -12.208 -12.254 -0.045 (0) - Fe_tri3(OH)4+5 1.595e-015 1.169e-016 -14.797 -15.932 -1.135 (0) - Fe_triCl3 5.102e-016 5.114e-016 -15.292 -15.291 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 1.919e-021 1.924e-021 -20.717 -20.716 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 5. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 21600 seconds (Incremented time: 36000 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.889e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.723e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.271e-005 9.271e-005 - Fe_tri 7.289e-006 7.289e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.194 Charge balance - pe = 15.435 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1201 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 7.520e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.136e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 7.004e-006 6.391e-006 -5.155 -5.194 -0.040 0.00 - OH- 1.762e-009 1.583e-009 -8.754 -8.800 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.501e-007 7.658e-007 -6.071 -6.116 -0.045 (0) - Fe_triCl+2 5.057e-011 3.329e-011 -10.296 -10.478 -0.182 (0) - Fe_triCl2+ 1.514e-012 1.364e-012 -11.820 -11.865 -0.045 (0) - Fe_triCl3 1.249e-015 1.252e-015 -14.904 -14.903 0.001 (0) -Fe_di 9.271e-005 - Fe_di+2 9.186e-005 6.047e-005 -4.037 -4.218 -0.182 (0) - Fe_diCl+ 8.501e-007 7.658e-007 -6.071 -6.116 -0.045 (0) - Fe_diOH+ 3.321e-009 2.991e-009 -8.479 -8.524 -0.045 (0) -Fe_tri 7.289e-006 - Fe_tri(OH)2+ 6.978e-006 6.285e-006 -5.156 -5.202 -0.045 (0) - Fe_triOH+2 1.843e-007 1.213e-007 -6.734 -6.916 -0.182 (0) - Fe_tri(OH)3 1.264e-007 1.267e-007 -6.898 -6.897 0.001 (0) - Fe_tri+3 3.078e-010 1.201e-010 -9.512 -9.920 -0.409 (0) - Fe_triCl+2 5.057e-011 3.329e-011 -10.296 -10.478 -0.182 (0) - Fe_tri(OH)4- 2.006e-011 1.807e-011 -10.698 -10.743 -0.045 (0) - Fe_tri2(OH)2+4 2.111e-012 3.963e-013 -11.676 -12.402 -0.726 (0) - Fe_triCl2+ 1.514e-012 1.364e-012 -11.820 -11.865 -0.045 (0) - Fe_tri3(OH)4+5 7.101e-015 5.204e-016 -14.149 -15.284 -1.135 (0) - Fe_triCl3 1.249e-015 1.252e-015 -14.904 -14.903 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 1.425e-021 1.428e-021 -20.846 -20.845 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 6. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 50400 seconds (Incremented time: 86400 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -2.424e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.060e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 9.029e-005 9.029e-005 - Fe_tri 9.712e-006 9.712e-006 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 5.072 Charge balance - pe = 15.557 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1202 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 9.944e-006 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.944e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 9.285e-006 8.472e-006 -5.032 -5.072 -0.040 0.00 - OH- 1.329e-009 1.194e-009 -8.877 -8.923 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.280e-007 7.458e-007 -6.082 -6.127 -0.045 (0) - Fe_triCl+2 1.180e-010 7.765e-011 -9.928 -10.110 -0.182 (0) - Fe_triCl2+ 3.533e-012 3.182e-012 -11.452 -11.497 -0.045 (0) - Fe_triCl3 2.912e-015 2.919e-015 -14.536 -14.535 0.001 (0) -Fe_di 9.029e-005 - Fe_di+2 8.946e-005 5.889e-005 -4.048 -4.230 -0.182 (0) - Fe_diCl+ 8.280e-007 7.458e-007 -6.082 -6.127 -0.045 (0) - Fe_diOH+ 2.439e-009 2.197e-009 -8.613 -8.658 -0.045 (0) -Fe_tri 9.712e-006 - Fe_tri(OH)2+ 9.261e-006 8.342e-006 -5.033 -5.079 -0.045 (0) - Fe_triOH+2 3.243e-007 2.135e-007 -6.489 -6.671 -0.182 (0) - Fe_tri(OH)3 1.265e-007 1.268e-007 -6.898 -6.897 0.001 (0) - Fe_tri+3 7.180e-010 2.803e-010 -9.144 -9.552 -0.409 (0) - Fe_triCl+2 1.180e-010 7.765e-011 -9.928 -10.110 -0.182 (0) - Fe_tri(OH)4- 1.515e-011 1.364e-011 -10.820 -10.865 -0.045 (0) - Fe_tri2(OH)2+4 6.533e-012 1.227e-012 -11.185 -11.911 -0.726 (0) - Fe_triCl2+ 3.533e-012 3.182e-012 -11.452 -11.497 -0.045 (0) - Fe_tri3(OH)4+5 2.917e-014 2.138e-015 -13.535 -14.670 -1.135 (0) - Fe_triCl3 2.912e-015 2.919e-015 -14.536 -14.535 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 1.075e-021 1.077e-021 -20.969 -20.968 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 7. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 86400 seconds (Incremented time: 172800 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -2.479e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.200e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 8.781e-005 8.781e-005 - Fe_tri 1.219e-005 1.219e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.976 Charge balance - pe = 15.653 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1203 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.029e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.242e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.882e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.158e-005 1.057e-005 -4.936 -4.976 -0.040 0.00 - OH- 1.065e-009 9.574e-010 -8.973 -9.019 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 8.053e-007 7.253e-007 -6.094 -6.139 -0.045 (0) - Fe_triCl+2 2.291e-010 1.508e-010 -9.640 -9.822 -0.182 (0) - Fe_triCl2+ 6.860e-012 6.180e-012 -11.164 -11.209 -0.045 (0) - Fe_triCl3 5.656e-015 5.669e-015 -14.247 -14.246 0.001 (0) -Fe_di 8.781e-005 - Fe_di+2 8.700e-005 5.727e-005 -4.060 -4.242 -0.182 (0) - Fe_diCl+ 8.053e-007 7.253e-007 -6.094 -6.139 -0.045 (0) - Fe_diOH+ 1.902e-009 1.713e-009 -8.721 -8.766 -0.045 (0) -Fe_tri 1.219e-005 - Fe_tri(OH)2+ 1.156e-005 1.041e-005 -4.937 -4.982 -0.045 (0) - Fe_triOH+2 5.049e-007 3.324e-007 -6.297 -6.478 -0.182 (0) - Fe_tri(OH)3 1.266e-007 1.269e-007 -6.898 -6.897 0.001 (0) - Fe_tri+3 1.394e-009 5.442e-010 -8.856 -9.264 -0.409 (0) - Fe_triCl+2 2.291e-010 1.508e-010 -9.640 -9.822 -0.182 (0) - Fe_tri2(OH)2+4 1.583e-011 2.974e-012 -10.800 -11.527 -0.726 (0) - Fe_tri(OH)4- 1.215e-011 1.095e-011 -10.915 -10.961 -0.045 (0) - Fe_triCl2+ 6.860e-012 6.180e-012 -11.164 -11.209 -0.045 (0) - Fe_tri3(OH)4+5 8.822e-014 6.469e-015 -13.054 -14.189 -1.135 (0) - Fe_triCl3 5.656e-015 5.669e-015 -14.247 -14.246 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 8.618e-022 8.638e-022 -21.065 -21.064 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 8. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 172800 seconds (Incremented time: 345600 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -3.110e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -7.777e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 8.470e-005 8.470e-005 - Fe_tri 1.530e-005 1.530e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.881 Charge balance - pe = 15.748 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1204 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.028e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.553e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -2.377e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.441e-005 1.315e-005 -4.841 -4.881 -0.040 0.00 - OH- 8.561e-010 7.695e-010 -9.067 -9.114 -0.046 -4.03 - H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.768e-007 6.997e-007 -6.110 -6.155 -0.045 (0) - Fe_triCl+2 4.415e-010 2.907e-010 -9.355 -9.537 -0.182 (0) - Fe_triCl2+ 1.322e-011 1.191e-011 -10.879 -10.924 -0.045 (0) - Fe_triCl3 1.090e-014 1.093e-014 -13.962 -13.961 0.001 (0) -Fe_di 8.470e-005 - Fe_di+2 8.392e-005 5.525e-005 -4.076 -4.258 -0.182 (0) - Fe_diCl+ 7.768e-007 6.997e-007 -6.110 -6.155 -0.045 (0) - Fe_diOH+ 1.475e-009 1.328e-009 -8.831 -8.877 -0.045 (0) -Fe_tri 1.530e-005 - Fe_tri(OH)2+ 1.439e-005 1.296e-005 -4.842 -4.887 -0.045 (0) - Fe_triOH+2 7.821e-007 5.149e-007 -6.107 -6.288 -0.182 (0) - Fe_tri(OH)3 1.266e-007 1.269e-007 -6.897 -6.896 0.001 (0) - Fe_tri+3 2.687e-009 1.049e-009 -8.571 -8.979 -0.408 (0) - Fe_triCl+2 4.415e-010 2.907e-010 -9.355 -9.537 -0.182 (0) - Fe_tri2(OH)2+4 3.799e-011 7.136e-012 -10.420 -11.147 -0.726 (0) - Fe_triCl2+ 1.322e-011 1.191e-011 -10.879 -10.924 -0.045 (0) - Fe_tri(OH)4- 9.771e-012 8.802e-012 -11.010 -11.055 -0.045 (0) - Fe_tri3(OH)4+5 2.635e-013 1.933e-014 -12.579 -13.714 -1.135 (0) - Fe_triCl3 1.090e-014 1.093e-014 -13.962 -13.961 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 6.926e-022 6.942e-022 -21.160 -21.158 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 9. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 172800 seconds (Incremented time: 518400 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -2.172e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -5.431e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 8.253e-005 8.253e-005 - Fe_tri 1.747e-005 1.747e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.826 Charge balance - pe = 15.803 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1204 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.028e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.771e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -3.593e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.635e-005 1.492e-005 -4.786 -4.826 -0.040 0.00 - OH- 7.543e-010 6.780e-010 -9.122 -9.169 -0.046 -4.03 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.569e-007 6.818e-007 -6.121 -6.166 -0.045 (0) - Fe_triCl+2 6.454e-010 4.249e-010 -9.190 -9.372 -0.182 (0) - Fe_triCl2+ 1.933e-011 1.742e-011 -10.714 -10.759 -0.045 (0) - Fe_triCl3 1.594e-014 1.598e-014 -13.798 -13.796 0.001 (0) -Fe_di 8.253e-005 - Fe_di+2 8.177e-005 5.383e-005 -4.087 -4.269 -0.182 (0) - Fe_diCl+ 7.569e-007 6.818e-007 -6.121 -6.166 -0.045 (0) - Fe_diOH+ 1.266e-009 1.140e-009 -8.898 -8.943 -0.045 (0) -Fe_tri 1.747e-005 - Fe_tri(OH)2+ 1.633e-005 1.471e-005 -4.787 -4.832 -0.045 (0) - Fe_triOH+2 1.008e-006 6.633e-007 -5.997 -6.178 -0.182 (0) - Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) - Fe_tri+3 3.928e-009 1.534e-009 -8.406 -8.814 -0.408 (0) - Fe_triCl+2 6.454e-010 4.249e-010 -9.190 -9.372 -0.182 (0) - Fe_tri2(OH)2+4 6.303e-011 1.184e-011 -10.200 -10.927 -0.726 (0) - Fe_triCl2+ 1.933e-011 1.742e-011 -10.714 -10.759 -0.045 (0) - Fe_tri(OH)4- 8.612e-012 7.758e-012 -11.065 -11.110 -0.045 (0) - Fe_tri3(OH)4+5 4.963e-013 3.641e-014 -12.304 -13.439 -1.135 (0) - Fe_triCl3 1.594e-014 1.598e-014 -13.798 -13.796 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 6.103e-022 6.117e-022 -21.214 -21.213 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 10. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 172800 seconds (Incremented time: 691200 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.723e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.308e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 8.080e-005 8.080e-005 - Fe_tri 1.920e-005 1.920e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.787 Charge balance - pe = 15.842 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1205 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.028e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 1.943e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.265e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.788e-005 1.631e-005 -4.748 -4.787 -0.040 0.00 - OH- 6.901e-010 6.203e-010 -9.161 -9.207 -0.046 -4.03 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.411e-007 6.676e-007 -6.130 -6.175 -0.045 (0) - Fe_triCl+2 8.433e-010 5.552e-010 -9.074 -9.256 -0.182 (0) - Fe_triCl2+ 2.526e-011 2.275e-011 -10.598 -10.643 -0.045 (0) - Fe_triCl3 2.083e-014 2.088e-014 -13.681 -13.680 0.001 (0) -Fe_di 8.080e-005 - Fe_di+2 8.006e-005 5.271e-005 -4.097 -4.278 -0.182 (0) - Fe_diCl+ 7.411e-007 6.676e-007 -6.130 -6.175 -0.045 (0) - Fe_diOH+ 1.134e-009 1.021e-009 -8.945 -8.991 -0.045 (0) -Fe_tri 1.920e-005 - Fe_tri(OH)2+ 1.786e-005 1.609e-005 -4.748 -4.794 -0.045 (0) - Fe_triOH+2 1.204e-006 7.928e-007 -5.919 -6.101 -0.182 (0) - Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) - Fe_tri+3 5.132e-009 2.004e-009 -8.290 -8.698 -0.408 (0) - Fe_triCl+2 8.433e-010 5.552e-010 -9.074 -9.256 -0.182 (0) - Fe_tri2(OH)2+4 9.004e-011 1.692e-011 -10.046 -10.772 -0.726 (0) - Fe_triCl2+ 2.526e-011 2.275e-011 -10.598 -10.643 -0.045 (0) - Fe_tri(OH)4- 7.880e-012 7.098e-012 -11.103 -11.149 -0.045 (0) - Fe_tri3(OH)4+5 7.750e-013 5.687e-014 -12.111 -13.245 -1.134 (0) - Fe_triCl3 2.083e-014 2.088e-014 -13.681 -13.680 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 5.583e-022 5.596e-022 -21.253 -21.252 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - -Reaction step 11. - -Using solution 1. -Using pure phase assemblage 1. -Using kinetics 1. - -Kinetics 1. - - Time step: 172800 seconds (Incremented time: 864000 seconds) - - Rate name Delta Moles Total Moles Reactant Coefficient - - Fe_di_ox -1.451e-006 1.000e+000 Fe_di -1 - Fe_tri 1 - --------------------------------Phase assemblage-------------------------------- - - Moles in assemblage -Phase SI log IAP log K(T, P) Initial Final Delta - -O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -3.627e-007 - ------------------------------Solution composition------------------------------ - - Elements Molality Moles - - Cl 1.020e-002 1.020e-002 - Fe_di 7.935e-005 7.935e-005 - Fe_tri 2.065e-005 2.065e-005 - Na 1.000e-002 1.000e-002 - -----------------------------Description of solution---------------------------- - - pH = 4.758 Charge balance - pe = 15.872 Adjusted to redox equilibrium - Specific Conductance (uS/cm, 25 oC) = 1205 - Density (g/cm3) = 0.99747 - Volume (L) = 1.00315 - Activity of water = 1.000 - Ionic strength = 1.028e-002 - Mass of water (kg) = 1.000e+000 - Total alkalinity (eq/kg) = 2.088e-005 - Total carbon (mol/kg) = 0.000e+000 - Total CO2 (mol/kg) = 0.000e+000 - Temperature (deg C) = 25.00 - Electrical balance (eq) = -4.574e-017 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 40 - Total H = 1.110124e+002 - Total O = 5.550677e+001 - -----------------------------Distribution of species---------------------------- - - Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm3/mol - - H+ 1.915e-005 1.747e-005 -4.718 -4.758 -0.040 0.00 - OH- 6.443e-010 5.791e-010 -9.191 -9.237 -0.046 -4.03 - H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 -Cl 1.020e-002 - Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 - Fe_diCl+ 7.278e-007 6.556e-007 -6.138 -6.183 -0.045 (0) - Fe_triCl+2 1.036e-009 6.823e-010 -8.985 -9.166 -0.182 (0) - Fe_triCl2+ 3.104e-011 2.796e-011 -10.508 -10.553 -0.045 (0) - Fe_triCl3 2.559e-014 2.565e-014 -13.592 -13.591 0.001 (0) -Fe_di 7.935e-005 - Fe_di+2 7.862e-005 5.177e-005 -4.104 -4.286 -0.182 (0) - Fe_diCl+ 7.278e-007 6.556e-007 -6.138 -6.183 -0.045 (0) - Fe_diOH+ 1.040e-009 9.366e-010 -8.983 -9.028 -0.045 (0) -Fe_tri 2.065e-005 - Fe_tri(OH)2+ 1.913e-005 1.723e-005 -4.718 -4.764 -0.045 (0) - Fe_triOH+2 1.382e-006 9.096e-007 -5.860 -6.041 -0.182 (0) - Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) - Fe_tri+3 6.306e-009 2.462e-009 -8.200 -8.609 -0.408 (0) - Fe_triCl+2 1.036e-009 6.823e-010 -8.985 -9.166 -0.182 (0) - Fe_tri2(OH)2+4 1.185e-010 2.227e-011 -9.926 -10.652 -0.726 (0) - Fe_triCl2+ 3.104e-011 2.796e-011 -10.508 -10.553 -0.045 (0) - Fe_tri(OH)4- 7.358e-012 6.628e-012 -11.133 -11.179 -0.045 (0) - Fe_tri3(OH)4+5 1.093e-012 8.019e-014 -11.961 -13.096 -1.134 (0) - Fe_triCl3 2.559e-014 2.565e-014 -13.592 -13.591 0.001 (0) -H(0) 0.000e+000 - H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 -Na 1.000e-002 - Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 - NaOH 5.213e-022 5.225e-022 -21.283 -21.282 0.001 (0) -O(0) 5.465e-004 - O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 - -------------------------------Saturation indices------------------------------- - - Phase SI log IAP log K(298 K, 1 atm) - - Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 - H2O(g) -1.50 -0.00 1.50 H2O - Halite -5.65 -4.08 1.57 NaCl - O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. - - ------------------- -End of simulation. ------------------- - ------------------------------------- -Reading input data for simulation 3. ------------------------------------- - ------------------------------- -End of Run after 0.74 Seconds. ------------------------------- - diff --git a/phreeqc3-examples/examples_pc/ex9.sel b/phreeqc3-examples/examples_pc/ex9.sel deleted file mode 100644 index 1faabefa..00000000 --- a/phreeqc3-examples/examples_pc/ex9.sel +++ /dev/null @@ -1,13 +0,0 @@ - Days Fe(2) Fe(3) pH si_goethite - 0.0000e+000 1.0000e+002 0.0000e+000 7.0000e+000 -9.9990e+001 - 1.1574e-003 9.8934e+001 1.0659e+000 6.0444e+000 6.6428e+000 - 5.7870e-003 9.8192e+001 1.8075e+000 5.8065e+000 6.6545e+000 - 4.1667e-002 9.6567e+001 3.4332e+000 5.5216e+000 6.6603e+000 - 1.6667e-001 9.4600e+001 5.4003e+000 5.3238e+000 6.6621e+000 - 4.1667e-001 9.2711e+001 7.2889e+000 5.1945e+000 6.6628e+000 - 1.0000e+000 9.0288e+001 9.7124e+000 5.0720e+000 6.6633e+000 - 2.0000e+000 8.7808e+001 1.2192e+001 4.9760e+000 6.6635e+000 - 4.0000e+000 8.4698e+001 1.5302e+001 4.8811e+000 6.6638e+000 - 6.0000e+000 8.2526e+001 1.7474e+001 4.8262e+000 6.6639e+000 - 8.0000e+000 8.0803e+001 1.9197e+001 4.7875e+000 6.6640e+000 - 1.0000e+001 7.9352e+001 2.0648e+001 4.7577e+000 6.6640e+000 diff --git a/src/phreeqcpp/Form1.h b/src/phreeqcpp/Form1.h index 6a17674a..df07557a 100644 --- a/src/phreeqcpp/Form1.h +++ b/src/phreeqcpp/Form1.h @@ -673,7 +673,7 @@ namespace zdg_ui2 { // Respond to a Zoom Event void MyZoomEvent( ZedGraphControl ^control, ZoomState ^oldState, ZoomState ^newState ) { - // Here we get notification everytime the user zooms + // Here we get notification every time the user zooms } void SetChartOptions( System::Object ^sender, System::EventArgs ^e ) { @@ -969,38 +969,71 @@ namespace zdg_ui2 { if ((fabs(chart->Get_axis_scale_x()[1] - NA) < 1e-3) && zg1->GraphPane->XAxis->Type == AxisType::Log) { double max = -1e99; - for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++) + for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++) { - if (Curves[i]->Get_x()[Curves[i]->Get_x().size() - 1] > max) - max = Curves[i]->Get_x()[Curves[i]->Get_x().size() - 1]; + if (Curves[i]->Get_x().size() > 0) + { + if (Curves[i]->Get_x()[Curves[i]->Get_x().size() - 1] > max) + max = Curves[i]->Get_x()[Curves[i]->Get_x().size() - 1]; + } + } + if (max > 0) + { + max += pow(10.0, log10(max / 3)); + } + else + { + zg1->GraphPane->XAxis->Scale->Min = 0; + max = zg1->GraphPane->XAxis->Scale->Min + 1.0; } - max += pow(10.0, log10(max / 3)); zg1->GraphPane->XAxis->Scale->Max = max; } if ((fabs(chart->Get_axis_scale_y()[1] - NA) < 1e-3) && zg1->GraphPane->YAxis->Type == AxisType::Log) { double max = -1e99; - for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++) + for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++) { - curve = (LineItem ^) zg1->GraphPane->CurveList[i]; + curve = (LineItem^)zg1->GraphPane->CurveList[i]; if (curve->IsY2Axis) continue; - if (Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1] > max) - max = Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1]; + if (Curves[i]->Get_y().size() > 0) + { + if (Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1] > max) + max = Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1]; + } + } + if (max > 0) + { + max += pow(10.0, log10(max / 3)); + } + else + { + zg1->GraphPane->YAxis->Scale->Min = 0; + max = zg1->GraphPane->YAxis->Scale->Min + 1.0; } - max += pow(10.0, log10(max / 3)); zg1->GraphPane->YAxis->Scale->Max = max; } if ((fabs(chart->Get_axis_scale_y2()[1] - NA) < 1e-3) && zg1->GraphPane->Y2Axis->Type == AxisType::Log) { double max = -1e99; - for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++) + for (int i = 0; i < zg1->GraphPane->CurveList->Count; i++) { - curve = (LineItem ^) zg1->GraphPane->CurveList[i]; + curve = (LineItem^)zg1->GraphPane->CurveList[i]; if (!curve->IsY2Axis) continue; - if (Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1] > max) - max = Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1]; + if (Curves[i]->Get_y().size() > 0) + { + if (Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1] > max) + max = Curves[i]->Get_y()[Curves[i]->Get_y().size() - 1]; + } + } + if (max > 0.0) + { + max += pow(10.0, log10(max / 3)); + } + else + { + zg1->GraphPane->Y2Axis->Scale->Min = 0; + max = zg1->GraphPane->Y2Axis->Scale->Min + 1.0; } - max += pow(10.0, log10(max / 3)); zg1->GraphPane->Y2Axis->Scale->Max = max; } zg1->AxisChange(); diff --git a/src/phreeqcpp/Makefile.old b/src/phreeqcpp/Makefile.old index c0b66adb..02aa81b4 100644 --- a/src/phreeqcpp/Makefile.old +++ b/src/phreeqcpp/Makefile.old @@ -4,7 +4,7 @@ # Release # Debug # -# Serial verisons: Release Debug +# Serial versions: Release Debug # # Makefile sets CFG variable, cd's to appropriate directory, runs Makefile recursively # Recursive make sets appropriate compiler, objects, options, libraries, and compiles PHREEQC diff --git a/src/phreeqcpp/PBasic.cpp b/src/phreeqcpp/PBasic.cpp index 0b7b68dc..e5e0525f 100644 --- a/src/phreeqcpp/PBasic.cpp +++ b/src/phreeqcpp/PBasic.cpp @@ -2,15 +2,16 @@ #include #define _ASSERTE assert #endif -#include -#include "Phreeqc.h" -#include "PBasic.h" -#include "phqalloc.h" #include "NameDouble.h" -#include "Utils.h" +#include "PBasic.h" +#include "Phreeqc.h" #include "Solution.h" +#include "Utils.h" +#include "phqalloc.h" +#include -/* Run-time library for PhreeqcPtr->use with "p2c", the Pascal to C translator */ +/* Run-time library for PhreeqcPtr->use with "p2c", the Pascal to C translator + */ /* "p2c" Copyright (C) 1989, 1990, 1991 Free Software Foundation. * By Dave Gillespie, daveg@csvax.cs.caltech.edu. Version 1.20. @@ -20,18 +21,18 @@ #define STOP 1 #define CONTINUE 0 -#define Isspace(c) isspace(c) /* or "((c) == ' ')" if preferred */ -#define toklength 20 +#define Isspace(c) isspace(c) /* or "((c) == ' ')" if preferred */ +#define toklength 20 typedef long chset[9]; #if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005 -# define nullptr NULL +#define nullptr NULL #endif #if __cplusplus < 201103L // Check if C++ standard is pre-C++11 -# ifndef nullptr -# define nullptr NULL -# endif +#ifndef nullptr +#define nullptr NULL +#endif #endif #if defined(PHREEQCI_GUI) @@ -45,7563 +46,6453 @@ static char THIS_FILE[] = __FILE__; /* Output from p2c, the Pascal-to-C translator */ /* From input file "basic.p" */ -PBasic::PBasic(Phreeqc * ptr, PHRQ_io *phrq_io) - : PHRQ_base(phrq_io) -{ - if (ptr == NULL) - { - error_msg("No Phreeqc instance in PBasic constructor\n", 1); - } - PhreeqcPtr = ptr; - inbuf = NULL; - linebase = NULL; - varbase = NULL; - loopbase = NULL; - curline = 0; - stmtline = NULL; - dataline = NULL; - stmttok = NULL; - datatok = NULL; - buf = NULL; - exitflag = false; - EXCP_LINE = 0; - P_escapecode = 0; - P_ioresult = 0; - parse_all = false; - phreeqci_gui = false; - parse_whole_program = true; +PBasic::PBasic(Phreeqc *ptr, PHRQ_io *phrq_io) : PHRQ_base(phrq_io) { + if (ptr == NULL) { + error_msg("No Phreeqc instance in PBasic constructor\n", 1); + } + PhreeqcPtr = ptr; + inbuf = NULL; + linebase = NULL; + varbase = NULL; + loopbase = NULL; + curline = 0; + stmtline = NULL; + dataline = NULL; + stmttok = NULL; + datatok = NULL; + buf = NULL; + exitflag = false; + EXCP_LINE = 0; + P_escapecode = 0; + P_ioresult = 0; + parse_all = false; + phreeqci_gui = false; + parse_whole_program = true; #if defined(PHREEQCI_GUI) - hInfiniteLoop = 0; - nIDErrPrompt = 0; + hInfiniteLoop = 0; + nIDErrPrompt = 0; #else - nIDErrPrompt = (PBasic::IDErr)0; + nIDErrPrompt = (PBasic::IDErr)0; #endif - nErrLineNumber = 0; - punch_tab = true; - skip_punch = false; - // Basic commands initialized at bottom of file + nErrLineNumber = 0; + punch_tab = true; + skip_punch = false; + // Basic commands initialized at bottom of file } -PBasic::~PBasic(void) -{ +PBasic::~PBasic(void) {} + +int PBasic::basic_compile(const char *commands, void **lnbase, void **vbase, + void **lpbase) { /*main */ + int l; + const char *ptr; + + P_escapecode = 0; + P_ioresult = 0; + inbuf = (char *)PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); + if (inbuf == NULL) + PhreeqcPtr->malloc_error(); + linebase = NULL; + varbase = NULL; + loopbase = NULL; + exitflag = false; + ptr = commands; + do { + try { + ptr = commands; + do { + if (sget_logical_line(&ptr, &l, inbuf) == EOF) { + strcpy(inbuf, "bye"); + } + parseinput(&buf); + if (curline == 0) { + stmtline = NULL; + stmttok = buf; + if (stmttok != NULL) + exec(); + disposetokens(&buf); + } + } while (!(exitflag || P_eof())); + } catch (const PBasicStop &) { + if (P_escapecode != -20) { + if (phreeqci_gui) { + _ASSERTE(false); + } else { + char *error_string = + PhreeqcPtr->sformatf("%d/%d", (int)P_escapecode, (int)P_ioresult); + PhreeqcPtr->warning_msg(error_string); + } + } else { + if (phreeqci_gui) { + _ASSERTE(false); + } else { + /* putchar('\n');*/ + output_msg("\n"); + } + } + } catch (const PhreeqcStop &) { + // clean up memory + disposetokens(&buf); + PhreeqcPtr->PHRQ_free(inbuf); + *lnbase = (void *)linebase; + *vbase = (void *)varbase; + *lpbase = (void *)loopbase; + throw; // rethrow + } + } while (!(exitflag || P_eof())); + /* exit(EXIT_SUCCESS); */ + PhreeqcPtr->PHRQ_free(inbuf); + *lnbase = (void *)linebase; + *vbase = (void *)varbase; + *lpbase = (void *)loopbase; + return (P_escapecode); } -int PBasic:: -basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase) -{ /*main */ - int l; - const char *ptr; +int PBasic::basic_renumber(char *commands, void **lnbase, void **vbase, + void **lpbase) { /*main */ + int l, i; + const char *ptr; - P_escapecode = 0; - P_ioresult = 0; - inbuf = (char *) PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); - if (inbuf == NULL) - PhreeqcPtr->malloc_error(); - linebase = NULL; - varbase = NULL; - loopbase = NULL; - exitflag = false; - ptr = commands; - do - { - try - { - ptr = commands; - do - { - if (sget_logical_line(&ptr, &l, inbuf) == EOF) - { - strcpy(inbuf, "bye"); - } - parseinput(&buf); - if (curline == 0) - { - stmtline = NULL; - stmttok = buf; - if (stmttok != NULL) - exec(); - disposetokens(&buf); - } - } - while (!(exitflag || P_eof())); - } - catch (const PBasicStop&) - { - if (P_escapecode != -20) - { - if (phreeqci_gui) - { - _ASSERTE(false); - } - else - { - char * error_string = PhreeqcPtr->sformatf("%d/%d", (int) P_escapecode, - (int) P_ioresult); - PhreeqcPtr->warning_msg(error_string); - } - } - else - { - if (phreeqci_gui) - { - _ASSERTE(false); - } - else - { - /* putchar('\n');*/ - output_msg("\n"); - } - } - } - catch (const PhreeqcStop&) - { - // clean up memory - disposetokens(&buf); - PhreeqcPtr->PHRQ_free(inbuf); - *lnbase = (void *) linebase; - *vbase = (void *) varbase; - *lpbase = (void *) loopbase; - throw; // rethrow - } - } - while (!(exitflag || P_eof())); - /* exit(EXIT_SUCCESS); */ - PhreeqcPtr->PHRQ_free(inbuf); - *lnbase = (void *) linebase; - *vbase = (void *) varbase; - *lpbase = (void *) loopbase; - return (P_escapecode); + P_escapecode = 0; + P_ioresult = 0; + inbuf = (char *)PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); + if (inbuf == NULL) + PhreeqcPtr->malloc_error(); + linebase = NULL; + varbase = NULL; + loopbase = NULL; + exitflag = false; + ptr = commands; + do { + try { + i = 0; + ptr = commands; + do { + if (sget_logical_line(&ptr, &l, inbuf) == EOF) { + i++; + if (i == 1) { + strcpy(inbuf, "renum"); + } else if (i == 2) { + strcpy(inbuf, "list"); + } else if (i == 3) { + strcpy(inbuf, "new"); + } else if (i == 4) { + strcpy(inbuf, "bye"); + } + } + parseinput(&buf); + if (curline == 0) { + stmtline = NULL; + stmttok = buf; + if (stmttok != NULL) + exec(); + disposetokens(&buf); + } + } while (!(exitflag || P_eof())); + } catch (const PBasicStop &) { + if (P_escapecode != -20) { + char *error_string = + PhreeqcPtr->sformatf("%d/%d", (int)P_escapecode, (int)P_ioresult); + PhreeqcPtr->warning_msg(error_string); + } else { + /* putchar('\n');*/ + output_msg("\n"); + } + } + } while (!(exitflag || P_eof())); + /* exit(EXIT_SUCCESS); */ + PhreeqcPtr->PHRQ_free(inbuf); + *lnbase = (void *)linebase; + *vbase = (void *)varbase; + *lpbase = (void *)loopbase; + + return (P_escapecode); } -int PBasic:: -basic_renumber(char *commands, void **lnbase, void **vbase, void **lpbase) -{ /*main */ - int l, i; - const char *ptr; +int PBasic::basic_run(char *commands, void *lnbase, void *vbase, + void *lpbase) { /*main */ + int l; + const char *ptr; + P_escapecode = 0; + P_ioresult = 0; + inbuf = (char *)PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); + if (inbuf == NULL) + PhreeqcPtr->malloc_error(); + linebase = NULL; + varbase = NULL; + loopbase = NULL; + exitflag = false; + ptr = commands; + linebase = (linerec *)lnbase; + varbase = (varrec *)vbase; + loopbase = (looprec *)lpbase; + do { + try { + do { + if (sget_logical_line(&ptr, &l, inbuf) == EOF) { + strcpy(inbuf, "bye"); + } + parseinput(&buf); + if (curline == 0) { + stmtline = NULL; + stmttok = buf; + if (stmttok != NULL) + exec(); + disposetokens(&buf); + } + } while (!(exitflag || P_eof())); + } catch (const PBasicStop &) { + if (P_escapecode != -20) { + if (phreeqci_gui) { + _ASSERTE(FALSE); + } else { + char *error_string = + PhreeqcPtr->sformatf("%d/%d", (int)P_escapecode, (int)P_ioresult); + PhreeqcPtr->warning_msg(error_string); + } + } else { + /* putchar('\n');*/ + output_msg("\n"); + } + } + } while (!(exitflag || P_eof())); - P_escapecode = 0; - P_ioresult = 0; - inbuf = (char *) PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); - if (inbuf == NULL) - PhreeqcPtr->malloc_error(); - linebase = NULL; - varbase = NULL; - loopbase = NULL; - exitflag = false; - ptr = commands; - do - { - try - { - i = 0; - ptr = commands; - do - { - if (sget_logical_line(&ptr, &l, inbuf) == EOF) - { - i++; - if (i == 1) - { - strcpy(inbuf, "renum"); - } - else if (i == 2) - { - strcpy(inbuf, "list"); - } - else if (i == 3) - { - strcpy(inbuf, "new"); - } - else if (i == 4) - { - strcpy(inbuf, "bye"); - } - } - parseinput(&buf); - if (curline == 0) - { - stmtline = NULL; - stmttok = buf; - if (stmttok != NULL) - exec(); - disposetokens(&buf); - } - } - while (!(exitflag || P_eof())); - } - catch (const PBasicStop&) - { - if (P_escapecode != -20) - { - char * error_string = PhreeqcPtr->sformatf( "%d/%d", (int) P_escapecode, - (int) P_ioresult); - PhreeqcPtr->warning_msg(error_string); - } - else - { - /* putchar('\n');*/ - output_msg("\n"); - } - } - } - while (!(exitflag || P_eof())); - /* exit(EXIT_SUCCESS); */ - PhreeqcPtr->PHRQ_free(inbuf); - *lnbase = (void *) linebase; - *vbase = (void *) varbase; - *lpbase = (void *) loopbase; + /* exit(EXIT_SUCCESS); */ + PhreeqcPtr->PHRQ_free(inbuf); - return (P_escapecode); + // Cleanup after run + clearvars(); + clearloops(); + restoredata(); + + return (P_escapecode); } -int PBasic:: -basic_run(char *commands, void *lnbase, void *vbase, void *lpbase) -{ /*main */ - int l; - const char *ptr; - P_escapecode = 0; - P_ioresult = 0; - inbuf = (char *) PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); - if (inbuf == NULL) - PhreeqcPtr->malloc_error(); - linebase = NULL; - varbase = NULL; - loopbase = NULL; - exitflag = false; - ptr = commands; - linebase = (linerec *) lnbase; - varbase = (varrec *) vbase; - loopbase = (looprec *) lpbase; - do - { - try - { - do - { - if (sget_logical_line(&ptr, &l, inbuf) == EOF) - { - strcpy(inbuf, "bye"); - } - parseinput(&buf); - if (curline == 0) - { - stmtline = NULL; - stmttok = buf; - if (stmttok != NULL) - exec(); - disposetokens(&buf); - } - } - while (!(exitflag || P_eof())); - } - catch (const PBasicStop&) - { - if (P_escapecode != -20) - { - if (phreeqci_gui) - { - _ASSERTE(FALSE); - } - else - { - char * error_string = PhreeqcPtr->sformatf( "%d/%d", (int) P_escapecode, - (int) P_ioresult); - PhreeqcPtr->warning_msg(error_string); - } - } - else - { - /* putchar('\n');*/ - output_msg("\n"); - } - } - } - while (!(exitflag || P_eof())); +int PBasic::basic_main(const char *commands) { /*main */ + int l; + const char *ptr; - /* exit(EXIT_SUCCESS); */ - PhreeqcPtr->PHRQ_free(inbuf); - - // Cleanup after run - clearvars(); - clearloops(); - restoredata(); - - return (P_escapecode); -} - -int PBasic:: -basic_main(const char *commands) -{ /*main */ - int l; - const char *ptr; - - P_escapecode = 0; - P_ioresult = 0; - inbuf = (char *) PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); - if (inbuf == NULL) - PhreeqcPtr->malloc_error(); - linebase = NULL; - varbase = NULL; - loopbase = NULL; + P_escapecode = 0; + P_ioresult = 0; + inbuf = (char *)PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); + if (inbuf == NULL) + PhreeqcPtr->malloc_error(); + linebase = NULL; + varbase = NULL; + loopbase = NULL; #ifdef SKIP - printf("Chipmunk BASIC 1.0\n\n"); + printf("Chipmunk BASIC 1.0\n\n"); #endif - exitflag = false; - ptr = commands; - do - { - try - { - do - { - if (sget_logical_line(&ptr, &l, inbuf) == EOF) - { - strcpy(inbuf, "bye"); - } - parseinput(&buf); - if (curline == 0) - { - stmtline = NULL; - stmttok = buf; - if (stmttok != NULL) - exec(); - disposetokens(&buf); - } - } - while (!(exitflag || P_eof())); - } - catch (const PBasicStop&) - { - if (P_escapecode != -20) - { - char * error_string = PhreeqcPtr->sformatf( "%d/%d", (int) P_escapecode, - (int) P_ioresult); - PhreeqcPtr->warning_msg(error_string); - } - else - { - /* putchar('\n');*/ - output_msg("\n"); - } - } - } - while (!(exitflag || P_eof())); - return 1; -/* exit(EXIT_SUCCESS); */ + exitflag = false; + ptr = commands; + do { + try { + do { + if (sget_logical_line(&ptr, &l, inbuf) == EOF) { + strcpy(inbuf, "bye"); + } + parseinput(&buf); + if (curline == 0) { + stmtline = NULL; + stmttok = buf; + if (stmttok != NULL) + exec(); + disposetokens(&buf); + } + } while (!(exitflag || P_eof())); + } catch (const PBasicStop &) { + if (P_escapecode != -20) { + char *error_string = + PhreeqcPtr->sformatf("%d/%d", (int)P_escapecode, (int)P_ioresult); + PhreeqcPtr->warning_msg(error_string); + } else { + /* putchar('\n');*/ + output_msg("\n"); + } + } + } while (!(exitflag || P_eof())); + return 1; + /* exit(EXIT_SUCCESS); */ } /* ---------------------------------------------------------------------- */ -int PBasic:: -sget_logical_line(const char **ptr, int *l, char *return_line) +int PBasic::sget_logical_line(const char **ptr, int *l, char *return_line) /* ---------------------------------------------------------------------- */ { -/* - * Reads file fp until end of line, ";", or eof - * stores characters in line_save - * reallocs line_save and line if more space is needed - * - * returns: - * EOF on empty line on end of file or - * OK otherwise - * *l returns length of line - */ - int i; - char c; - i = 0; - if (**ptr == '\0') - return (EOF); - for (;;) - { - c = **ptr; - if (c == '\0') - break; - (*ptr)++; - if (c == ';' || c == '\n') - break; - return_line[i++] = c; - } - return_line[i] = '\0'; - *l = i; - return (1); + /* + * Reads file fp until end of line, ";", or eof + * stores characters in line_save + * reallocs line_save and line if more space is needed + * + * returns: + * EOF on empty line on end of file or + * OK otherwise + * *l returns length of line + */ + int i; + char c; + i = 0; + if (**ptr == '\0') + return (EOF); + for (;;) { + c = **ptr; + if (c == '\0') + break; + (*ptr)++; + if (c == ';' || c == '\n') + break; + return_line[i++] = c; + } + return_line[i] = '\0'; + *l = i; + return (1); } -void PBasic:: -restoredata(void) -{ - dataline = NULL; - datatok = NULL; +void PBasic::restoredata(void) { + dataline = NULL; + datatok = NULL; } -void PBasic:: -clearloops(void) -{ - looprec *l; +void PBasic::clearloops(void) { + looprec *l; - while (loopbase != NULL) - { - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; - } + while (loopbase != NULL) { + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; + } } -void PBasic:: -clearvar(varrec * v) -{ - if (v->numdims != 0) - { - if (v->stringvar == 0) - { - PhreeqcPtr->PHRQ_free(v->UU.U0.arr); - v->UU.U0.arr = NULL; - } - else - { - free_dim_stringvar(v); - } - } - else if (v->stringvar && v->UU.U1.sv != NULL) - { - PhreeqcPtr->PHRQ_free(v->UU.U1.sv); - } - v->numdims = 0; - if (v->stringvar) - { - v->UU.U1.sv = NULL; - v->UU.U1.sval = &v->UU.U1.sv; - } - else - { - v->UU.U0.rv = 0.0; - v->UU.U0.val = &v->UU.U0.rv; - } +void PBasic::clearvar(varrec *v) { + if (v->numdims != 0) { + if (v->stringvar == 0) { + PhreeqcPtr->PHRQ_free(v->UU.U0.arr); + v->UU.U0.arr = NULL; + } else { + free_dim_stringvar(v); + } + } else if (v->stringvar && v->UU.U1.sv != NULL) { + PhreeqcPtr->PHRQ_free(v->UU.U1.sv); + } + v->numdims = 0; + if (v->stringvar) { + v->UU.U1.sv = NULL; + v->UU.U1.sval = &v->UU.U1.sv; + } else { + v->UU.U0.rv = 0.0; + v->UU.U0.val = &v->UU.U0.rv; + } } -void PBasic:: -clearvars(void) -{ - varrec *v; +void PBasic::clearvars(void) { + varrec *v; - v = varbase; - while (v != NULL) - { - clearvar(v); - v = v->next; - } + v = varbase; + while (v != NULL) { + clearvar(v); + v = v->next; + } } -char * PBasic:: -numtostr(char * Result, LDBLE n) -{ - char *l_s; - long i; +char *PBasic::numtostr(char *Result, LDBLE n) { + char *l_s; + long i; - l_s = (char *) PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); - if (l_s == NULL) - { - PhreeqcPtr->malloc_error(); + l_s = (char *)PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); + if (l_s == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - l_s[PhreeqcPtr->max_line - 1] = '\0'; -/* if ((n != 0 && fabs(n) < 1e-2) || fabs(n) >= 1e12) { */ - if (ceil(n) == floor(n)) - { - //if (PhreeqcPtr->current_selected_output != NULL && - // !PhreeqcPtr->current_selected_output->Get_high_precision()) - //{ - // snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n); - //} - //else - //{ - // snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n); - //} - bool temp_high_precision = (PhreeqcPtr->current_selected_output != NULL) ? - PhreeqcPtr->current_selected_output->Get_high_precision() : - PhreeqcPtr->high_precision; - if (!temp_high_precision) - { - snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n); - } - else - { - snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n); - } - } - else - { - bool temp_high_precision = (PhreeqcPtr->current_selected_output != NULL) ? - PhreeqcPtr->current_selected_output->Get_high_precision() : - PhreeqcPtr->high_precision; - if (!temp_high_precision) - { - snprintf(l_s, PhreeqcPtr->max_line, "%12.4e", (double) n); - } - else - { - snprintf(l_s, PhreeqcPtr->max_line, "%20.12e", (double) n); - } - } - i = (int) strlen(l_s) + 1; - l_s[i - 1] = '\0'; -/* p2c: basic.p, line 237: - * Note: Modification of string length may translate incorrectly [146] */ - strcpy(Result, l_s); - PhreeqcPtr->free_check_null(l_s); - return (Result); -/* } else { - if (PhreeqcPtr->punch.high_precision == FALSE) snprintf(l_s, PhreeqcPtr->max_line, "%30.10f", n); - else snprintf(l_s, PhreeqcPtr->max_line, "%30.12f", n); - i = strlen(l_s) + 1; - do { - i--; - } while (l_s[i - 1] == '0'); - if (l_s[i - 1] == '.') - i--; - l_s[i] = '\0'; - * p2c: basic.p, line 248: - * Note: Modification of string length may translate incorrectly [146] * - Utilities::strcpy_safe(Result, MAX_LENGTH, strltrim(l_s)); - return Result; - } */ + } + l_s[PhreeqcPtr->max_line - 1] = '\0'; + /* if ((n != 0 && fabs(n) < 1e-2) || fabs(n) >= 1e12) { */ + if (ceil(n) == floor(n)) { + // if (PhreeqcPtr->current_selected_output != NULL && + // !PhreeqcPtr->current_selected_output->Get_high_precision()) + //{ + // snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double) n); + // } + // else + //{ + // snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double) n); + // } + bool temp_high_precision = + (PhreeqcPtr->current_selected_output != NULL) + ? PhreeqcPtr->current_selected_output->Get_high_precision() + : PhreeqcPtr->high_precision; + if (!temp_high_precision) { + snprintf(l_s, PhreeqcPtr->max_line, "%12.0f", (double)n); + } else { + snprintf(l_s, PhreeqcPtr->max_line, "%20.0f", (double)n); + } + } else { + bool temp_high_precision = + (PhreeqcPtr->current_selected_output != NULL) + ? PhreeqcPtr->current_selected_output->Get_high_precision() + : PhreeqcPtr->high_precision; + if (!temp_high_precision) { + snprintf(l_s, PhreeqcPtr->max_line, "%12.4e", (double)n); + } else { + snprintf(l_s, PhreeqcPtr->max_line, "%20.12e", (double)n); + } + } + i = (int)strlen(l_s) + 1; + l_s[i - 1] = '\0'; + /* p2c: basic.p, line 237: + * Note: Modification of string length may translate incorrectly [146] */ + strcpy(Result, l_s); + PhreeqcPtr->free_check_null(l_s); + return (Result); + /* } else { + if (PhreeqcPtr->punch.high_precision == FALSE) snprintf(l_s, + PhreeqcPtr->max_line, "%30.10f", n); else snprintf(l_s, PhreeqcPtr->max_line, + "%30.12f", n); i = strlen(l_s) + 1; do { i--; } while (l_s[i - 1] == '0'); if + (l_s[i - 1] == '.') i--; l_s[i] = '\0'; + * p2c: basic.p, line 248: + * Note: Modification of string length may translate incorrectly [146] * + Utilities::strcpy_safe(Result, MAX_LENGTH, strltrim(l_s)); + return Result; + } */ } -void PBasic:: -parse(char * l_inbuf, tokenrec ** l_buf) -{ - long i, j, begin, len, m, lp, q; - char token[toklength + 1] = {0}; - tokenrec *t, *tptr; - varrec *v; - char ch; - char *ptr; +void PBasic::parse(char *l_inbuf, tokenrec **l_buf) { + long i, j, begin, len, m, lp, q; + char token[toklength + 1] = {0}; + tokenrec *t, *tptr; + varrec *v; + char ch; + char *ptr; - tptr = NULL; - *l_buf = NULL; - i = 1; - lp = q = 0; - do - { - ch = ' '; - while (i <= (int) strlen(l_inbuf) && (ch == ' ' || ch == '\t')) - { - ch = l_inbuf[i - 1]; - i++; - } - if (ch != ' ') - { - t = (tokenrec *) PhreeqcPtr->PHRQ_calloc(1, sizeof(tokenrec)); - if (t == NULL) - PhreeqcPtr->malloc_error(); - if (tptr == NULL) - *l_buf = t; - else - tptr->next = t; - if (phreeqci_gui) - { - t->n_sz = 0; - t->sz_num = 0; - } - tptr = t; - t->next = NULL; - switch (ch) - { + tptr = NULL; + *l_buf = NULL; + i = 1; + lp = q = 0; + do { + ch = ' '; + while (i <= (int)strlen(l_inbuf) && (ch == ' ' || ch == '\t')) { + ch = l_inbuf[i - 1]; + i++; + } + if (ch != ' ') { + t = (tokenrec *)PhreeqcPtr->PHRQ_calloc(1, sizeof(tokenrec)); + if (t == NULL) + PhreeqcPtr->malloc_error(); + if (tptr == NULL) + *l_buf = t; + else + tptr->next = t; + if (phreeqci_gui) { + t->n_sz = 0; + t->sz_num = 0; + } + tptr = t; + t->next = NULL; + switch (ch) { - case '"': - case '\'': - q += 1; - t->kind = tokstr; - j = 0; - len = (int) strlen(l_inbuf); - begin = i; - while (i <= len && l_inbuf[i - 1] != ch) - { - ++j; - ++i; - } - if (l_inbuf[i - 1] == ch) q -= 1; - m = 256; - if (j + 1 > m) - m = j + 1; - t->UU.sp = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char)); - t->sp_sz = m; - if (t->UU.sp == NULL) - { - PhreeqcPtr->malloc_error(); + case '"': + case '\'': + q += 1; + t->kind = tokstr; + j = 0; + len = (int)strlen(l_inbuf); + begin = i; + while (i <= len && l_inbuf[i - 1] != ch) { + ++j; + ++i; + } + if (l_inbuf[i - 1] == ch) + q -= 1; + m = 256; + if (j + 1 > m) + m = j + 1; + t->UU.sp = (char *)PhreeqcPtr->PHRQ_calloc(m, sizeof(char)); + t->sp_sz = m; + if (t->UU.sp == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - strncpy(t->UU.sp, l_inbuf + begin - 1, j); - t->UU.sp[j] = '\0'; -/* p2c: basic.p, line 415: - * Note: Modification of string length may translate incorrectly [146] */ - i++; - break; + } + strncpy(t->UU.sp, l_inbuf + begin - 1, j); + t->UU.sp[j] = '\0'; + /* p2c: basic.p, line 415: + * Note: Modification of string length may translate incorrectly [146] + */ + i++; + break; - case '+': - t->kind = tokplus; - break; + case '+': + t->kind = tokplus; + break; - case '-': - t->kind = tokminus; - break; + case '-': + t->kind = tokminus; + break; - case '*': - t->kind = toktimes; - break; + case '*': + t->kind = toktimes; + break; - case '/': - t->kind = tokdiv; - break; + case '/': + t->kind = tokdiv; + break; - case '^': - t->kind = tokup; - break; + case '^': + t->kind = tokup; + break; - case '(': - case '[': - t->kind = toklp; - lp += 1; - break; + case '(': + case '[': + t->kind = toklp; + lp += 1; + break; - case ')': - case ']': - t->kind = tokrp; - lp -= 1; - break; + case ')': + case ']': + t->kind = tokrp; + lp -= 1; + break; - case ',': - t->kind = tokcomma; - break; + case ',': + t->kind = tokcomma; + break; - case ';': - t->kind = toksemi; - break; + case ';': + t->kind = toksemi; + break; - case ':': - t->kind = tokcolon; - break; + case ':': + t->kind = tokcolon; + break; - case '?': - t->kind = tokprint; - break; + case '?': + t->kind = tokprint; + break; - case '=': - t->kind = tokeq; - break; + case '=': + t->kind = tokeq; + break; - case '<': - if (i <= (int) strlen(l_inbuf) && l_inbuf[i - 1] == '=') - { - t->kind = tokle; - i++; - } - else if (i <= (int) strlen(l_inbuf) && l_inbuf[i - 1] == '>') - { - t->kind = tokne; - i++; - } - else - t->kind = toklt; - break; + case '<': + if (i <= (int)strlen(l_inbuf) && l_inbuf[i - 1] == '=') { + t->kind = tokle; + i++; + } else if (i <= (int)strlen(l_inbuf) && l_inbuf[i - 1] == '>') { + t->kind = tokne; + i++; + } else + t->kind = toklt; + break; - case '>': - if (i <= (int) strlen(l_inbuf) && l_inbuf[i - 1] == '=') - { - t->kind = tokge; - i++; - } - else - t->kind = tokgt; - break; + case '>': + if (i <= (int)strlen(l_inbuf) && l_inbuf[i - 1] == '=') { + t->kind = tokge; + i++; + } else + t->kind = tokgt; + break; - default: - if (isalpha((int) ch)) - { - i--; - j = 0; - token[toklength] = '\0'; - while (i <= (int) strlen(l_inbuf) && - (l_inbuf[i - 1] == '$' || l_inbuf[i - 1] == '_' || - isalnum((int) l_inbuf[i - 1]))) - { - if (j < toklength) - { - j++; - token[j - 1] = l_inbuf[i - 1]; - } - i++; - } - token[j] = '\0'; -/* p2c: basic.p, line 309: - * Note: Modification of string length may translate incorrectly [146] */ + default: + if (isalpha((int)ch)) { + i--; + j = 0; + token[toklength] = '\0'; + while (i <= (int)strlen(l_inbuf) && + (l_inbuf[i - 1] == '$' || l_inbuf[i - 1] == '_' || + isalnum((int)l_inbuf[i - 1]))) { + if (j < toklength) { + j++; + token[j - 1] = l_inbuf[i - 1]; + } + i++; + } + token[j] = '\0'; + /* p2c: basic.p, line 309: + * Note: Modification of string length may translate incorrectly [146] + */ -/* - * Search list - */ - PhreeqcPtr->str_tolower(token); - std::map::const_iterator item; - item = command_tokens.find(token); - if (item != command_tokens.end()) - { - t->kind = item->second; - if (t->kind == tokrem) - { - m = (int) strlen(l_inbuf) + 1; - if (m < 256) - m = 256; - t->UU.sp = (char *) PhreeqcPtr->PHRQ_calloc(m, sizeof(char)); - t->sp_sz = m; - if (t->UU.sp == NULL) - { - PhreeqcPtr->malloc_error(); + /* + * Search list + */ + PhreeqcPtr->str_tolower(token); + std::map::const_iterator item; + item = command_tokens.find(token); + if (item != command_tokens.end()) { + t->kind = item->second; + if (t->kind == tokrem) { + m = (int)strlen(l_inbuf) + 1; + if (m < 256) + m = 256; + t->UU.sp = (char *)PhreeqcPtr->PHRQ_calloc(m, sizeof(char)); + t->sp_sz = m; + if (t->UU.sp == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - snprintf(t->UU.sp, t->sp_sz, "%.*s", - (int) (strlen(l_inbuf) - i + 1), - l_inbuf + i - 1); - i = (int) strlen(l_inbuf) + 1; - } - } - else - { - t->kind = tokvar; - v = varbase; - while (v != NULL && strcmp(v->name, token)) - v = v->next; - if (v == NULL) - { - v = (varrec *) PhreeqcPtr->PHRQ_calloc(1, sizeof(varrec)); - if (v == NULL) - { - PhreeqcPtr->malloc_error(); + } + snprintf(t->UU.sp, t->sp_sz, "%.*s", + (int)(strlen(l_inbuf) - i + 1), l_inbuf + i - 1); + i = (int)strlen(l_inbuf) + 1; + } + } else { + t->kind = tokvar; + v = varbase; + while (v != NULL && strcmp(v->name, token)) + v = v->next; + if (v == NULL) { + v = (varrec *)PhreeqcPtr->PHRQ_calloc(1, sizeof(varrec)); + if (v == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - v->UU.U0.arr = NULL; - v->next = varbase; - varbase = v; - strcpy(v->name, token); - v->numdims = 0; - if (token[strlen(token) - 1] == '$') - { - v->stringvar = true; - v->UU.U1.sv = NULL; - v->UU.U1.sval = &v->UU.U1.sv; - } - else - { - v->stringvar = false; - v->UU.U0.rv = 0.0; - v->UU.U0.val = &v->UU.U0.rv; - } - } - t->UU.vp = v; - } - } - else if (isdigit((int) ch) || ch == '.') - { - t->kind = toknum; - i--; - t->UU.num = strtod(&l_inbuf[i - 1], &ptr); - if (&l_inbuf[i - 1] == ptr) - { - /* - Note: the following causes an infinite loop: - X = ..9 - */ - t->kind = toksnerr; - t->UU.snch = ch; - i++; - break; - } + } + v->UU.U0.arr = NULL; + v->next = varbase; + varbase = v; + strcpy(v->name, token); + v->numdims = 0; + if (token[strlen(token) - 1] == '$') { + v->stringvar = true; + v->UU.U1.sv = NULL; + v->UU.U1.sval = &v->UU.U1.sv; + } else { + v->stringvar = false; + v->UU.U0.rv = 0.0; + v->UU.U0.val = &v->UU.U0.rv; + } + } + t->UU.vp = v; + } + } else if (isdigit((int)ch) || ch == '.') { + t->kind = toknum; + i--; + t->UU.num = strtod(&l_inbuf[i - 1], &ptr); + if (&l_inbuf[i - 1] == ptr) { + /* + Note: the following causes an infinite loop: + X = ..9 + */ + t->kind = toksnerr; + t->UU.snch = ch; + i++; + break; + } #if defined(PHREEQCI_GUI) - if (phreeqci_gui) - { - _ASSERTE(t->n_sz == 0); - _ASSERTE(t->sz_num == NULL); - t->n_sz = max(23, ptr - &inbuf[i - 1]); - t->sz_num = - (char *) PhreeqcPtr->PHRQ_calloc((t->n_sz + 1), sizeof(char)); - if (t->sz_num == NULL) - PhreeqcPtr->malloc_error(); - if (ptr > &inbuf[i - 1]) - { - strncpy(t->sz_num, &inbuf[i - 1], - (ptr - &inbuf[i - 1])); - t->sz_num[ptr - &inbuf[i - 1]] = '\0'; - } - else - { - t->sz_num[0] = '\0'; - } - } + if (phreeqci_gui) { + _ASSERTE(t->n_sz == 0); + _ASSERTE(t->sz_num == NULL); + t->n_sz = max(23, ptr - &inbuf[i - 1]); + t->sz_num = + (char *)PhreeqcPtr->PHRQ_calloc((t->n_sz + 1), sizeof(char)); + if (t->sz_num == NULL) + PhreeqcPtr->malloc_error(); + if (ptr > &inbuf[i - 1]) { + strncpy(t->sz_num, &inbuf[i - 1], (ptr - &inbuf[i - 1])); + t->sz_num[ptr - &inbuf[i - 1]] = '\0'; + } else { + t->sz_num[0] = '\0'; + } + } #endif - i += (int) (ptr - &l_inbuf[i - 1]); - } - else - { - t->kind = toksnerr; - t->UU.snch = ch; - } - break; - } - } - } - while (i <= (int) strlen(l_inbuf)); - if (q) { - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - _ASSERTE(P_escapecode == 0); - nIDErrPrompt = IDS_ERR_MISSING_Q; - P_escapecode = -20; - return; - } - else - { - char * error_string = PhreeqcPtr->sformatf( " missing \" or \' in BASIC line\n %ld %s", curline, l_inbuf); - error_msg(error_string, STOP); - } - } - if (lp > 0) { - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - _ASSERTE(P_escapecode == 0); - nIDErrPrompt = IDS_ERR_MISSING_RP; - P_escapecode = -20; - return; - } - else - { - char * error_string = PhreeqcPtr->sformatf( " missing ) or ] in BASIC line\n %ld %s", curline, l_inbuf); - error_msg(error_string, STOP); - } - } - else if (lp < 0) { - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - _ASSERTE(P_escapecode == 0); - nIDErrPrompt = IDS_ERR_MISSING_RP; - P_escapecode = -20; - return; - } - else - { - char * error_string = PhreeqcPtr->sformatf( " missing ( or [ in BASIC line\n %ld %s", curline, l_inbuf); - error_msg(error_string, STOP); - } - } + i += (int)(ptr - &l_inbuf[i - 1]); + } else { + t->kind = toksnerr; + t->UU.snch = ch; + } + break; + } + } + } while (i <= (int)strlen(l_inbuf)); + if (q) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + _ASSERTE(P_escapecode == 0); + nIDErrPrompt = IDS_ERR_MISSING_Q; + P_escapecode = -20; + return; + } else { + char *error_string = PhreeqcPtr->sformatf( + " missing \" or \' in BASIC line\n %ld %s", curline, l_inbuf); + error_msg(error_string, STOP); + } + } + if (lp > 0) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + _ASSERTE(P_escapecode == 0); + nIDErrPrompt = IDS_ERR_MISSING_RP; + P_escapecode = -20; + return; + } else { + char *error_string = PhreeqcPtr->sformatf( + " missing ) or ] in BASIC line\n %ld %s", curline, l_inbuf); + error_msg(error_string, STOP); + } + } else if (lp < 0) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + _ASSERTE(P_escapecode == 0); + nIDErrPrompt = IDS_ERR_MISSING_RP; + P_escapecode = -20; + return; + } else { + char *error_string = PhreeqcPtr->sformatf( + " missing ( or [ in BASIC line\n %ld %s", curline, l_inbuf); + error_msg(error_string, STOP); + } + } } #undef toklength -void PBasic:: -listtokens(FILE * f, tokenrec * l_buf) -{ - bool ltr; - char STR1[256] = {0}; - char *string; - ltr = false; - while (l_buf != NULL) - { - if ((l_buf->kind >= (long) toknot && l_buf->kind <= (long) tokrenum) || - l_buf->kind == (long) toknum || l_buf->kind == (long) tokvar || - l_buf->kind >= (long) toktc) - { - if (ltr) - /*putc(' ', f); */ - output_msg(" "); - ltr = (bool) (l_buf->kind != toknot); - } - else - ltr = false; - switch (l_buf->kind) - { - - case tokvar: - /*fputs(l_buf->UU.vp->name, f); */ - PhreeqcPtr->output_msg(PhreeqcPtr->sformatf("%s", l_buf->UU.vp->name)); - break; - - case toknum: - /*fputs(numtostr(STR1, l_buf->UU.num), f); */ - string = numtostr(STR1, l_buf->UU.num); - PhreeqcPtr->string_trim(string); - output_msg(PhreeqcPtr->sformatf("%s", string)); - break; - - case tokstr: - if (strchr(l_buf->UU.sp, '\"')) - { - output_msg(PhreeqcPtr->sformatf("\'%s\'", l_buf->UU.sp)); - } - else - { - output_msg(PhreeqcPtr->sformatf("\"%s\"", l_buf->UU.sp)); - } - break; - - case toksnerr: - output_msg(PhreeqcPtr->sformatf("{%c}", l_buf->UU.snch)); - break; - - case tokplus: - /*putc('+', f); */ - output_msg("+"); - break; - - case tokminus: - /*putc('-', f); */ - output_msg("-"); - break; - - case toktimes: - /*putc('*', f); */ - output_msg("*"); - break; - - case tokdiv: - /*putc('/', f); */ - output_msg("/"); - break; - - case tokup: - /*putc('^', f); */ - output_msg("^"); - break; - - case toklp: - /*putc('(', f); */ - output_msg("("); - break; - - case tokrp: - /*putc(')', f); */ - output_msg(")"); - break; - - case tokcomma: - /*putc(',', f); */ - output_msg(","); - break; - - case toksemi: - /*putc(';', f); */ - output_msg(";"); - break; - - case tokcolon: - output_msg(" : "); - break; - - case tokeq: - output_msg(" = "); - break; - - case toklt: - output_msg(" < "); - break; - - case tokgt: - output_msg(" > "); - break; - - case tokle: - output_msg(" <= "); - break; - - case tokge: - output_msg(" >= "); - break; - - case tokne: - output_msg(" <> "); - break; - - case tokand: - output_msg(" AND "); - break; - - case tokor: - output_msg(" OR "); - break; - - case tokxor: - output_msg(" XOR "); - break; - - case tokmod: - output_msg(" MOD "); - break; - - case toknot: - output_msg("NOT "); - break; - - case toksqr: - output_msg("SQR"); - break; - - case toksqrt: - output_msg("SQRT"); - break; - - case toksin: - output_msg("SIN"); - break; - - case tokcos: - output_msg("COS"); - break; - - case toktan: - output_msg("TAN"); - break; - - case tokarctan: - output_msg("ARCTAN"); - break; - - case toklog: - output_msg("LOG"); - break; - - case tokexp: - output_msg("EXP"); - break; +void PBasic::listtokens(FILE *f, tokenrec *l_buf) { + bool ltr; + char STR1[256] = {0}; + char *string; + ltr = false; + while (l_buf != NULL) { + if ((l_buf->kind >= (long)toknot && l_buf->kind <= (long)tokrenum) || + l_buf->kind == (long)toknum || l_buf->kind == (long)tokvar || + l_buf->kind >= (long)toktc) { + if (ltr) + /*putc(' ', f); */ + output_msg(" "); + ltr = (bool)(l_buf->kind != toknot); + } else + ltr = false; + switch (l_buf->kind) { + + case tokvar: + /*fputs(l_buf->UU.vp->name, f); */ + PhreeqcPtr->output_msg(PhreeqcPtr->sformatf("%s", l_buf->UU.vp->name)); + break; + + case toknum: + /*fputs(numtostr(STR1, l_buf->UU.num), f); */ + string = numtostr(STR1, l_buf->UU.num); + PhreeqcPtr->string_trim(string); + output_msg(PhreeqcPtr->sformatf("%s", string)); + break; + + case tokstr: + if (strchr(l_buf->UU.sp, '\"')) { + output_msg(PhreeqcPtr->sformatf("\'%s\'", l_buf->UU.sp)); + } else { + output_msg(PhreeqcPtr->sformatf("\"%s\"", l_buf->UU.sp)); + } + break; + + case toksnerr: + output_msg(PhreeqcPtr->sformatf("{%c}", l_buf->UU.snch)); + break; + + case tokplus: + /*putc('+', f); */ + output_msg("+"); + break; + + case tokminus: + /*putc('-', f); */ + output_msg("-"); + break; + + case toktimes: + /*putc('*', f); */ + output_msg("*"); + break; + + case tokdiv: + /*putc('/', f); */ + output_msg("/"); + break; + + case tokup: + /*putc('^', f); */ + output_msg("^"); + break; + + case toklp: + /*putc('(', f); */ + output_msg("("); + break; + + case tokrp: + /*putc(')', f); */ + output_msg(")"); + break; + + case tokcomma: + /*putc(',', f); */ + output_msg(","); + break; + + case toksemi: + /*putc(';', f); */ + output_msg(";"); + break; + + case tokcolon: + output_msg(" : "); + break; + + case tokeq: + output_msg(" = "); + break; + + case toklt: + output_msg(" < "); + break; + + case tokgt: + output_msg(" > "); + break; + + case tokle: + output_msg(" <= "); + break; + + case tokge: + output_msg(" >= "); + break; + + case tokne: + output_msg(" <> "); + break; + + case tokand: + output_msg(" AND "); + break; + + case tokor: + output_msg(" OR "); + break; + + case tokxor: + output_msg(" XOR "); + break; + + case tokmod: + output_msg(" MOD "); + break; + + case toknot: + output_msg("NOT "); + break; + + case toksqr: + output_msg("SQR"); + break; + + case toksqrt: + output_msg("SQRT"); + break; + + case toksin: + output_msg("SIN"); + break; + + case tokcos: + output_msg("COS"); + break; + + case toktan: + output_msg("TAN"); + break; + + case tokarctan: + output_msg("ARCTAN"); + break; + + case toklog: + output_msg("LOG"); + break; + + case tokexp: + output_msg("EXP"); + break; - case tokabs: - output_msg("ABS"); - break; + case tokabs: + output_msg("ABS"); + break; - case toksgn: - output_msg("SGN"); - break; + case toksgn: + output_msg("SGN"); + break; - case tokstr_: - output_msg("STR$"); - break; + case tokstr_: + output_msg("STR$"); + break; - case tokval: - output_msg("VAL"); - break; + case tokval: + output_msg("VAL"); + break; - case tokchr_: - output_msg("CHR$"); - break; + case tokchr_: + output_msg("CHR$"); + break; - case tokasc: - output_msg("ASC"); - break; + case tokasc: + output_msg("ASC"); + break; - case toklen: - output_msg("LEN"); - break; + case toklen: + output_msg("LEN"); + break; - case tokmid_: - output_msg("MID$"); - break; + case tokmid_: + output_msg("MID$"); + break; - case tokpeek: - output_msg("PEEK"); - break; + case tokpeek: + output_msg("PEEK"); + break; - case tokrem: - output_msg(PhreeqcPtr->sformatf("REM%s", l_buf->UU.sp)); - break; + case tokrem: + output_msg(PhreeqcPtr->sformatf("REM%s", l_buf->UU.sp)); + break; - case toklet: - output_msg("LET"); - break; + case toklet: + output_msg("LET"); + break; - case tokinput: - output_msg("INPUT"); - break; + case tokinput: + output_msg("INPUT"); + break; - case tokgoto: - output_msg("GOTO"); - break; + case tokgoto: + output_msg("GOTO"); + break; - case tokif: - output_msg("IF"); - break; + case tokif: + output_msg("IF"); + break; - case tokend: - output_msg("END"); - break; + case tokend: + output_msg("END"); + break; - case tokstop: - output_msg("STOP"); - break; - - case tokfor: - output_msg("FOR"); - break; - - case toknext: - output_msg("NEXT"); - break; - - case tokwhile: - output_msg("WHILE"); - break; - - case tokwend: - output_msg("WEND"); - break; - - case tokgosub: - output_msg("GOSUB"); - break; - - case tokreturn: - output_msg("RETURN"); - break; - - case tokread: - output_msg("READ"); - break; - - case tokdata: - output_msg("DATA"); - break; - - case tokrestore: - output_msg("RESTORE"); - break; - - case tokgotoxy: - output_msg("GOTOXY"); - break; - - case tokon: - output_msg("ON"); - break; - - case tokdim: - output_msg("DIM"); - break; - - case tokpoke: - output_msg("POKE"); - break; - - case toklist: - output_msg("LIST"); - break; - - case tokrun: - output_msg("RUN"); - break; - - case toknew: - output_msg("NEW"); - break; - - case tokload: - output_msg("LOAD"); - break; - - case tokmerge: - output_msg("MERGE"); - break; - - case tokbye: - output_msg("BYE"); - break; - - case tokdel: - output_msg("DEL"); - break; - - case tokrenum: - output_msg("RENUM"); - break; - - case tokthen: - output_msg(" THEN "); - break; - - case tokelse: - output_msg(" ELSE "); - break; - - case tokto: - output_msg(" TO "); - break; - case tokstep: - output_msg(" STEP "); - break; -/* -* PHREEQC functions -*/ - case tokact: - output_msg("ACT"); - break; - case tokadd_heading: - output_msg("ADD_HEADING"); - break; - case tokalk: - output_msg("ALK"); - break; - case tokaphi: - output_msg("APHI"); // mole volume of a phase - break; - case tokcalc_value: - output_msg("CALC_VALUE"); - break; - case tokceil: - output_msg("CEIL"); - break; - case tokcell_no: - output_msg("CELL_NO"); - break; - case tokchange_por: - output_msg("CHANGE_POR"); - break; - case tokchange_surf: - output_msg("CHANGE_SURF"); - break; - case tokcharge_balance: - output_msg("CHARGE_BALANCE"); - break; - case tokcurrent_a: - output_msg("CURRENT_A"); - break; - case tokdebye_length: - output_msg("DEBYE_LENGTH"); // Debye-Hueckel length - break; - case tokdelta_h_phase: - output_msg("DELTA_H_PHASE"); - break; - case tokdelta_h_species: - output_msg("DELTA_H_SPECIES"); - break; - case tokdescription: - output_msg("DESCRIPTION"); - break; - case tokdh_a: - output_msg("DH_A"); // Debye-Hueckel A - break; - case tokdh_a0: - output_msg("DH_A0"); - break; - case tokdh_av: - output_msg("DH_Av"); // Debye-Hueckel Av - break; - case tokdh_b: - output_msg("DH_B"); // Debye-Hueckel B - break; - case tokdh_bdot: - output_msg("DH_BDOT"); - break; - case tokdiff_c: - output_msg("DIFF_C"); - break; - case tokdist: - output_msg("DIST"); - break; - case tokedl: - output_msg("EDL"); - break; - case tokedl_species: - output_msg("EDL_SPECIES"); - break; - case tokeol_: - output_msg("EOL$"); - break; - case tokeol_notab_: - output_msg("EOL_NOTAB$"); - break; - case tokeps_r: - output_msg("EPS_R"); // dielectric constant - break; - case tokeq_frac: - case tokequiv_frac: - output_msg("EQ_FRAC"); - break; - case tokequi: - output_msg("EQUI"); - break; - case tokequi_delta: - output_msg("EQUI_DELTA"); - break; - case tokerase: - output_msg("ERASE"); - break; - case tokexists: - output_msg("EXISTS"); - break; - case tokfloor: - output_msg("FLOOR"); - break; - case tokgamma: - output_msg("GAMMA"); - break; - case tokgas: - output_msg("GAS"); - break; - case tokgas_p: - output_msg("GAS_P"); - break; - case tokgas_vm: - output_msg("GAS_VM"); - break; - case tokget: - output_msg("GET"); - break; - case tokget_: - output_msg("GET$"); - break; - case tokget_por: - output_msg("GET_POR"); - break; - case tokgfw: - output_msg("GFW"); // gram formula weight of a formula - break; + case tokstop: + output_msg("STOP"); + break; + + case tokfor: + output_msg("FOR"); + break; + + case toknext: + output_msg("NEXT"); + break; + + case tokwhile: + output_msg("WHILE"); + break; + + case tokwend: + output_msg("WEND"); + break; + + case tokgosub: + output_msg("GOSUB"); + break; + + case tokreturn: + output_msg("RETURN"); + break; + + case tokread: + output_msg("READ"); + break; + + case tokdata: + output_msg("DATA"); + break; + + case tokrestore: + output_msg("RESTORE"); + break; + + case tokgotoxy: + output_msg("GOTOXY"); + break; + + case tokon: + output_msg("ON"); + break; + + case tokdim: + output_msg("DIM"); + break; + + case tokpoke: + output_msg("POKE"); + break; + + case toklist: + output_msg("LIST"); + break; + + case tokrun: + output_msg("RUN"); + break; + + case toknew: + output_msg("NEW"); + break; + + case tokload: + output_msg("LOAD"); + break; + + case tokmerge: + output_msg("MERGE"); + break; + + case tokbye: + output_msg("BYE"); + break; + + case tokdel: + output_msg("DEL"); + break; + + case tokrenum: + output_msg("RENUM"); + break; + + case tokthen: + output_msg(" THEN "); + break; + + case tokelse: + output_msg(" ELSE "); + break; + + case tokto: + output_msg(" TO "); + break; + case tokstep: + output_msg(" STEP "); + break; + /* + * PHREEQC functions + */ + case tokact: + output_msg("ACT"); + break; + case tokadd_heading: + output_msg("ADD_HEADING"); + break; + case tokalk: + output_msg("ALK"); + break; + case tokaphi: + output_msg("APHI"); // mole volume of a phase + break; + case tokcalc_value: + output_msg("CALC_VALUE"); + break; + case tokceil: + output_msg("CEIL"); + break; + case tokcell_no: + output_msg("CELL_NO"); + break; + case tokchange_por: + output_msg("CHANGE_POR"); + break; + case tokchange_surf: + output_msg("CHANGE_SURF"); + break; + case tokcharge_balance: + output_msg("CHARGE_BALANCE"); + break; + case tokcurrent_a: + output_msg("CURRENT_A"); + break; + case tokdebye_length: + output_msg("DEBYE_LENGTH"); // Debye-Hueckel length + break; + case tokdelta_h_phase: + output_msg("DELTA_H_PHASE"); + break; + case tokdelta_h_species: + output_msg("DELTA_H_SPECIES"); + break; + case tokdescription: + output_msg("DESCRIPTION"); + break; + case tokdh_a: + output_msg("DH_A"); // Debye-Hueckel A + break; + case tokdh_a0: + output_msg("DH_A0"); + break; + case tokdh_av: + output_msg("DH_Av"); // Debye-Hueckel Av + break; + case tokdh_b: + output_msg("DH_B"); // Debye-Hueckel B + break; + case tokdh_bdot: + output_msg("DH_BDOT"); + break; + case tokdiff_c: + output_msg("DIFF_C"); + break; + case tokdist: + output_msg("DIST"); + break; + case tokedl: + output_msg("EDL"); + break; + case tokedl_species: + output_msg("EDL_SPECIES"); + break; + case tokeol_: + output_msg("EOL$"); + break; + case tokeol_notab_: + output_msg("EOL_NOTAB$"); + break; + case tokeps_r: + output_msg("EPS_R"); // dielectric constant + break; + case tokeq_frac: + case tokequiv_frac: + output_msg("EQ_FRAC"); + break; + case tokequi: + output_msg("EQUI"); + break; + case tokequi_delta: + output_msg("EQUI_DELTA"); + break; + case tokerase: + output_msg("ERASE"); + break; + case tokexists: + output_msg("EXISTS"); + break; + case tokfloor: + output_msg("FLOOR"); + break; + case tokgamma: + output_msg("GAMMA"); + break; + case tokgas: + output_msg("GAS"); + break; + case tokgas_p: + output_msg("GAS_P"); + break; + case tokgas_vm: + output_msg("GAS_VM"); + break; + case tokget: + output_msg("GET"); + break; + case tokget_: + output_msg("GET$"); + break; + case tokget_por: + output_msg("GET_POR"); + break; + case tokgfw: + output_msg("GFW"); // gram formula weight of a formula + break; #if defined MULTICHART - case tokgraph_x: - output_msg("GRAPH_X"); - break; - case tokgraph_y: - output_msg("GRAPH_Y"); - break; - case tokgraph_sy: - output_msg("GRAPH_SY"); - break; + case tokgraph_x: + output_msg("GRAPH_X"); + break; + case tokgraph_y: + output_msg("GRAPH_Y"); + break; + case tokgraph_sy: + output_msg("GRAPH_SY"); + break; #endif - case tokinstr: - output_msg("INSTR"); - break; - case tokiso: - output_msg("ISO"); - break; - case tokiso_unit: - output_msg("ISO_UNIT"); - break; - case tokiterations: - output_msg("ITERATIONS"); - break; - case tokkappa: - output_msg("KAPPA"); // compressibility of pure water, d(rho)/d(P) / rho - break; - case tokkin: - output_msg("KIN"); - break; - case tokkin_delta: - output_msg("KIN_DELTA"); - break; - case tokkin_time: - output_msg("KIN_TIME"); - break; - case tokkinetics_formula: - case tokkinetics_formula_: - output_msg("KINETICS_FORMULA$"); - break; - case tokla: - output_msg("LA"); - break; - case toklg: - output_msg("LG"); - break; - case toklist_s_s: - output_msg("LIST_S_S"); - break; - case toklk_named: - output_msg("LK_NAMED"); - break; - case toklk_phase: - output_msg("LK_PHASE"); - break; - case toklk_species: - output_msg("LK_SPECIES"); - break; - case toklm: - output_msg("LM"); - break; - case tokltrim: - output_msg("LTRIM"); - break; - case tokm: - output_msg("M"); - break; - case tokm0: - output_msg("M0"); - break; - case tokmcd_jtot: - output_msg("MCD_JTOT"); - break; - case tokmcd_jconc: - output_msg("MCD_JCONC"); - break; - case tokmisc1: - output_msg("MISC1"); - break; - case tokmisc2: - output_msg("MISC2"); - break; - case tokmol: - output_msg("MOL"); - break; - case tokmu: - output_msg("MU"); - break; - case tokno_newline_: - output_msg("NO_NEWLINE$"); - break; - case tokosmotic: - output_msg("OSMOTIC"); - break; - case tokpad_: - case tokpad: - output_msg("PAD"); - break; - case tokparm: - output_msg("PARM"); - break; - case tokrate_pk: - output_msg("RATE_PK"); - break; - case tokrate_svd: - output_msg("RATE_SVD"); - break; - case tokrate_hermanska: - output_msg("RATE_HERMANSKA"); - break; - case tokmeang: - output_msg("MEANG"); - break; - case tokpercent_error: - output_msg("PERCENT_ERROR"); - break; - case tokphase_formula: - case tokphase_formula_: - output_msg("PHASE_FORMULA$"); - break; - case tokphase_vm: - output_msg("PHASE_VM"); // mole volume of a phase - break; + case tokinstr: + output_msg("INSTR"); + break; + case tokiso: + output_msg("ISO"); + break; + case tokiso_unit: + output_msg("ISO_UNIT"); + break; + case tokiterations: + output_msg("ITERATIONS"); + break; + case tokkappa: + output_msg("KAPPA"); // compressibility of pure water, d(rho)/d(P) / rho + break; + case tokkin: + output_msg("KIN"); + break; + case tokkin_delta: + output_msg("KIN_DELTA"); + break; + case tokkin_time: + output_msg("KIN_TIME"); + break; + case tokkinetics_formula: + case tokkinetics_formula_: + output_msg("KINETICS_FORMULA$"); + break; + case tokla: + output_msg("LA"); + break; + case toklg: + output_msg("LG"); + break; + case toklist_s_s: + output_msg("LIST_S_S"); + break; + case toklk_named: + output_msg("LK_NAMED"); + break; + case toklk_phase: + output_msg("LK_PHASE"); + break; + case toklk_species: + output_msg("LK_SPECIES"); + break; + case toklm: + output_msg("LM"); + break; + case tokltrim: + output_msg("LTRIM"); + break; + case tokm: + output_msg("M"); + break; + case tokm0: + output_msg("M0"); + break; + case tokmcd_jtot: + output_msg("MCD_JTOT"); + break; + case tokmcd_jconc: + output_msg("MCD_JCONC"); + break; + case tokmisc1: + output_msg("MISC1"); + break; + case tokmisc2: + output_msg("MISC2"); + break; + case tokmol: + output_msg("MOL"); + break; + case tokmu: + output_msg("MU"); + break; + case tokno_newline_: + output_msg("NO_NEWLINE$"); + break; + case tokosmotic: + output_msg("OSMOTIC"); + break; + case tokpad_: + case tokpad: + output_msg("PAD"); + break; + case tokparm: + output_msg("PARM"); + break; + case tokrate_pk: + output_msg("RATE_PK"); + break; + case tokrate_svd: + output_msg("RATE_SVD"); + break; + case tokrate_hermanska: + output_msg("RATE_HERMANSKA"); + break; + case tokmeang: + output_msg("MEANG"); + break; + case tokpercent_error: + output_msg("PERCENT_ERROR"); + break; + case tokphase_formula: + case tokphase_formula_: + output_msg("PHASE_FORMULA$"); + break; + case tokphase_vm: + output_msg("PHASE_VM"); // mole volume of a phase + break; #if defined MULTICHART - case tokplot_xy: - output_msg("PLOT_XY"); - break; + case tokplot_xy: + output_msg("PLOT_XY"); + break; #endif - case tokpot_v: - output_msg("POT_V"); - break; - case tokpr_p: - output_msg("PR_P"); - break; - case tokpr_phi: - output_msg("PR_PHI"); - break; - case tokpressure: - output_msg("PRESSURE"); - break; - case tokprint: - output_msg("PRINT"); - break; - case tokpunch: - output_msg("PUNCH"); - break; - case tokput: - output_msg("PUT"); - break; - case tokput_: - output_msg("PUT$"); - break; - case tokqbrn: - output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2) - break; - case tokrho: - output_msg("RHO"); - break; - case tokrho_0: - output_msg("RHO_0"); - break; - case tokrtrim: - output_msg("RTRIM"); - break; - case tokrxn: - output_msg("RXN"); - break; - case toks_s: - output_msg("S_S"); - break; - case toksave: - output_msg("SAVE"); - break; - case toksc: - output_msg("SC"); - break; - case toksetdiff_c: - output_msg("SETDIFF_C"); - break; - case toksi: - output_msg("SI"); - case toksim_no: - output_msg("SIM_NO"); - break; - case toksim_time: - output_msg("SIM_TIME"); - break; - case toksoln_vol: - output_msg("SOLN_VOL"); // volume of solution - break; - case tokspecies_formula: - case tokspecies_formula_: - output_msg("SPECIES_FORMULA$"); - break; - case tokphase_equation: - case tokphase_equation_: - output_msg("PHASE_EQUATION$"); - break; - case tokspecies_equation: - case tokspecies_equation_: - output_msg("SPECIES_EQUATION$"); - break; - case toksr: - output_msg("SR"); - break; - case tokstep_no: - output_msg("STEP_NO"); - break; - case tokstr_e_: - output_msg("STR_E$"); - break; - case tokstr_f_: - output_msg("STR_F$"); - break; - case toksum_gas: - output_msg("SUM_GAS"); - break; - case toksum_s_s: - output_msg("SUM_s_s"); - break; - case toksum_species: - output_msg("SUM_SPECIES"); - case toksurf: - output_msg("SURF"); - break; - case toksys: - output_msg("SYS"); - break; - case tokt_sc: - output_msg("T_SC"); - break; - case tokf_visc: - output_msg("F_VISC"); - break; - case toktc: - output_msg("TC"); - break; - case toktime: - output_msg("TIME"); - break; - case toktitle: - output_msg("TITLE"); - break; - case toktk: - output_msg("TK"); - break; - case toktot: - output_msg("TOT"); - break; - case toktotal_time: - output_msg("TOTAL_TIME"); - break; - case toktotmole: - case toktotmol: - case toktotmoles: - output_msg("TOTMOLE"); - break; - case toktrim: - output_msg("TRIM"); - break; - case tokviscos: - output_msg("VISCOS"); - break; - case tokviscos_0: - output_msg("VISCOS_0"); - break; - case tokvm: - output_msg("VM"); // mole volume of aqueous solute - break; -/* -* End PHREEQC functions -*/ - case toksa_declercq: // Undocumented function - output_msg("SA_DECLERCQ"); - break; - case tokcallback: // PHAST function - output_msg("CALLBACK"); - break; - case tokcell_pore_volume: // PHAST function - case tokporevolume: - output_msg("POREVOLUME"); - break; - case tokcell_porosity: // PHAST function - output_msg("CELL_POROSITY"); - break; - case tokcell_saturation: // PHAST function - output_msg("CELL_SATURATION"); - break; - case tokcell_volume: // PHAST function - output_msg("CELL_VOLUME"); - break; - case toktransport_cell_no: // PHAST function - output_msg("TRANSPORT_CELL_NO"); - break; - case tokvelocity_x: // PHAST function - output_msg("VELOCITY_X"); - break; - case tokvelocity_y: // PHAST function - output_msg("VELOCITY_Y"); - break; - case tokvelocity_z: // PHAST function - output_msg("VELOCITY_Z"); - break; - case toklog10: - output_msg("LOG10"); - break;; - } - l_buf = l_buf->next; - } + case tokpot_v: + output_msg("POT_V"); + break; + case tokpr_p: + output_msg("PR_P"); + break; + case tokpr_phi: + output_msg("PR_PHI"); + break; + case tokpressure: + output_msg("PRESSURE"); + break; + case tokprint: + output_msg("PRINT"); + break; + case tokpunch: + output_msg("PUNCH"); + break; + case tokput: + output_msg("PUT"); + break; + case tokput_: + output_msg("PUT$"); + break; + case tokqbrn: + output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2) + break; + case tokrho: + output_msg("RHO"); + break; + case tokrho_0: + output_msg("RHO_0"); + break; + case tokrtrim: + output_msg("RTRIM"); + break; + case tokrxn: + output_msg("RXN"); + break; + case toks_s: + output_msg("S_S"); + break; + case toksave: + output_msg("SAVE"); + break; + case toksc: + output_msg("SC"); + break; + case toksetdiff_c: + output_msg("SETDIFF_C"); + break; + case toksi: + output_msg("SI"); + case toksim_no: + output_msg("SIM_NO"); + break; + case toksim_time: + output_msg("SIM_TIME"); + break; + case toksoln_vol: + output_msg("SOLN_VOL"); // volume of solution + break; + case tokspecies_formula: + case tokspecies_formula_: + output_msg("SPECIES_FORMULA$"); + break; + case tokphase_equation: + case tokphase_equation_: + output_msg("PHASE_EQUATION$"); + break; + case tokspecies_equation: + case tokspecies_equation_: + output_msg("SPECIES_EQUATION$"); + break; + case toksr: + output_msg("SR"); + break; + case tokstep_no: + output_msg("STEP_NO"); + break; + case tokstr_e_: + output_msg("STR_E$"); + break; + case tokstr_f_: + output_msg("STR_F$"); + break; + case toksum_gas: + output_msg("SUM_GAS"); + break; + case toksum_s_s: + output_msg("SUM_s_s"); + break; + case toksum_species: + output_msg("SUM_SPECIES"); + case toksurf: + output_msg("SURF"); + break; + case toksys: + output_msg("SYS"); + break; + case tokt_sc: + output_msg("T_SC"); + break; + case tokf_visc: + output_msg("F_VISC"); + break; + case toktc: + output_msg("TC"); + break; + case toktime: + output_msg("TIME"); + break; + case toktitle: + output_msg("TITLE"); + break; + case toktk: + output_msg("TK"); + break; + case toktot: + output_msg("TOT"); + break; + case toktotal_time: + output_msg("TOTAL_TIME"); + break; + case toktotmole: + case toktotmol: + case toktotmoles: + output_msg("TOTMOLE"); + break; + case toktrim: + output_msg("TRIM"); + break; + case tokviscos: + output_msg("VISCOS"); + break; + case tokviscos_0: + output_msg("VISCOS_0"); + break; + case tokvm: + output_msg("VM"); // mole volume of aqueous solute + break; + /* + * End PHREEQC functions + */ + case toksa_declercq: // Undocumented function + output_msg("SA_DECLERCQ"); + break; + case tokcallback: // PHAST function + output_msg("CALLBACK"); + break; + case tokcell_pore_volume: // PHAST function + case tokporevolume: + output_msg("POREVOLUME"); + break; + case tokcell_porosity: // PHAST function + output_msg("CELL_POROSITY"); + break; + case tokcell_saturation: // PHAST function + output_msg("CELL_SATURATION"); + break; + case tokcell_volume: // PHAST function + output_msg("CELL_VOLUME"); + break; + case toktransport_cell_no: // PHAST function + output_msg("TRANSPORT_CELL_NO"); + break; + case tokvelocity_x: // PHAST function + output_msg("VELOCITY_X"); + break; + case tokvelocity_y: // PHAST function + output_msg("VELOCITY_Y"); + break; + case tokvelocity_z: // PHAST function + output_msg("VELOCITY_Z"); + break; + case toklog10: + output_msg("LOG10"); + break; + ; + } + l_buf = l_buf->next; + } } -void PBasic:: -disposetokens(tokenrec ** tok) -{ - tokenrec *tok1; +void PBasic::disposetokens(tokenrec **tok) { + tokenrec *tok1; - while (*tok != NULL) - { - tok1 = (*tok)->next; - if (phreeqci_gui) - { - if ((*tok)->kind == (long) toknum) - { - PhreeqcPtr->PHRQ_free((*tok)->sz_num); - } + while (*tok != NULL) { + tok1 = (*tok)->next; + if (phreeqci_gui) { + if ((*tok)->kind == (long)toknum) { + PhreeqcPtr->PHRQ_free((*tok)->sz_num); + } #ifdef _DEBUG - else - { - _ASSERTE((*tok)->sz_num == NULL); - } + else { + _ASSERTE((*tok)->sz_num == NULL); + } #endif /* _DEBUG */ - } - if ((*tok)->kind == (long) tokrem || (*tok)->kind == (long) tokstr) - { - (*tok)->UU.sp = (char *) PhreeqcPtr->free_check_null((*tok)->UU.sp); - } - *tok = (tokenrec *) PhreeqcPtr->free_check_null(*tok); - *tok = tok1; - } + } + if ((*tok)->kind == (long)tokrem || (*tok)->kind == (long)tokstr) { + (*tok)->UU.sp = (char *)PhreeqcPtr->free_check_null((*tok)->UU.sp); + } + *tok = (tokenrec *)PhreeqcPtr->free_check_null(*tok); + *tok = tok1; + } } -void PBasic:: -parseinput(tokenrec ** l_buf) -{ - linerec *l, *l0, *l1; +void PBasic::parseinput(tokenrec **l_buf) { + linerec *l, *l0, *l1; - while (PhreeqcPtr->replace("\t", " ", inbuf)); - while (PhreeqcPtr->replace("\r", " ", inbuf)); - PhreeqcPtr->string_trim(inbuf); - curline = 0; - while (*inbuf != '\0' && isdigit((int) inbuf[0])) - { - curline = curline * 10 + inbuf[0] - 48; - memmove(inbuf, inbuf + 1, strlen(inbuf)); - } - parse(inbuf, l_buf); - if (curline == 0) - return; - l = linebase; - l0 = NULL; - while (l != NULL && l->num < curline) - { - l0 = l; - l = l->next; - } - if (l != NULL && l->num == curline) - { - l1 = l; - l = l->next; - if (l0 == NULL) - linebase = l; - else - l0->next = l; - disposetokens(&l1->txt); - PhreeqcPtr->PHRQ_free(l1); - } - if (*l_buf != NULL) - { - l1 = (linerec *) PhreeqcPtr->PHRQ_calloc(1, sizeof(linerec)); - if (l1 == NULL) - { - PhreeqcPtr->malloc_error(); + while (PhreeqcPtr->replace("\t", " ", inbuf)) + ; + while (PhreeqcPtr->replace("\r", " ", inbuf)) + ; + PhreeqcPtr->string_trim(inbuf); + curline = 0; + while (*inbuf != '\0' && isdigit((int)inbuf[0])) { + curline = curline * 10 + inbuf[0] - 48; + memmove(inbuf, inbuf + 1, strlen(inbuf)); + } + parse(inbuf, l_buf); + if (curline == 0) + return; + l = linebase; + l0 = NULL; + while (l != NULL && l->num < curline) { + l0 = l; + l = l->next; + } + if (l != NULL && l->num == curline) { + l1 = l; + l = l->next; + if (l0 == NULL) + linebase = l; + else + l0->next = l; + disposetokens(&l1->txt); + PhreeqcPtr->PHRQ_free(l1); + } + if (*l_buf != NULL) { + l1 = (linerec *)PhreeqcPtr->PHRQ_calloc(1, sizeof(linerec)); + if (l1 == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - l1->next = l; - if (l0 == NULL) - linebase = l1; - else - l0->next = l1; - l1->num = curline; - l1->txt = *l_buf; - strncpy(l1->inbuf, inbuf, MAX_LINE); - l1->inbuf[MAX_LINE-1] = '\0'; - } - clearloops(); - restoredata(); + } + l1->next = l; + if (l0 == NULL) + linebase = l1; + else + l0->next = l1; + l1->num = curline; + l1->txt = *l_buf; + strncpy(l1->inbuf, inbuf, MAX_LINE); + l1->inbuf[MAX_LINE - 1] = '\0'; + } + clearloops(); + restoredata(); } -void PBasic:: -errormsg(const char * l_s) -{ - if (phreeqci_gui) - { - /* set nIDErrPrompt before calling errormsg see snerr */ - _ASSERTE(nIDErrPrompt != 0); - } - else - { - error_msg(l_s, CONTINUE); - } - _Escape(42); +void PBasic::errormsg(const char *l_s) { + if (phreeqci_gui) { + /* set nIDErrPrompt before calling errormsg see snerr */ + _ASSERTE(nIDErrPrompt != 0); + } else { + error_msg(l_s, CONTINUE); + } + _Escape(42); } -void PBasic:: - snerr(const char * l_s) -{ - char str[MAX_LENGTH] = {0}; - Utilities::strcpy_safe(str, MAX_LENGTH, "Syntax_error "); - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_SYNTAX; - } - Utilities::strcat_safe(str, MAX_LENGTH, l_s); - Utilities::strcat_safe(str, MAX_LENGTH, " in line: "); - if (strcmp(inbuf, "run")) - Utilities::strcat_safe(str, MAX_LENGTH, inbuf); - errormsg(str); +void PBasic::snerr(const char *l_s) { + char str[MAX_LENGTH] = {0}; + Utilities::strcpy_safe(str, MAX_LENGTH, "Syntax_error "); + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_SYNTAX; + } + Utilities::strcat_safe(str, MAX_LENGTH, l_s); + Utilities::strcat_safe(str, MAX_LENGTH, " in line: "); + if (strcmp(inbuf, "run")) + Utilities::strcat_safe(str, MAX_LENGTH, inbuf); + errormsg(str); } -void PBasic:: - tmerr(const char * l_s) -{ - char str[MAX_LENGTH] = {0}; - Utilities::strcpy_safe(str, MAX_LENGTH, "Type mismatch error"); - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_MISMATCH; - } - Utilities::strcat_safe(str, MAX_LENGTH, l_s); - Utilities::strcat_safe(str, MAX_LENGTH, " in line: "); - if (strcmp(inbuf, "run")) - Utilities::strcat_safe(str, MAX_LENGTH, inbuf); - errormsg(str); +void PBasic::tmerr(const char *l_s) { + char str[MAX_LENGTH] = {0}; + Utilities::strcpy_safe(str, MAX_LENGTH, "Type mismatch error"); + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_MISMATCH; + } + Utilities::strcat_safe(str, MAX_LENGTH, l_s); + Utilities::strcat_safe(str, MAX_LENGTH, " in line: "); + if (strcmp(inbuf, "run")) + Utilities::strcat_safe(str, MAX_LENGTH, inbuf); + errormsg(str); } -void PBasic:: - badsubscr(void) -{ - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_BAD_SUBSCRIPT; - } - errormsg("Bad subscript"); +void PBasic::badsubscr(void) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_BAD_SUBSCRIPT; + } + errormsg("Bad subscript"); } -LDBLE PBasic:: -realfactor(struct LOC_exec *LINK) -{ - valrec n; - n = factor(LINK); - if (n.stringval) - tmerr(": found characters, not a number"); - return (n.UU.val); +LDBLE PBasic::realfactor(struct LOC_exec *LINK) { + valrec n; + n = factor(LINK); + if (n.stringval) + tmerr(": found characters, not a number"); + return (n.UU.val); } -char * PBasic:: -strfactor(struct LOC_exec * LINK) -{ - valrec n; - n = factor(LINK); - if (!n.stringval) - //tmerr(": chemical name is not enclosed in \" \"" ); - tmerr(": Expected quoted string or character variable." ); - return (n.UU.sval); +char *PBasic::strfactor(struct LOC_exec *LINK) { + valrec n; + n = factor(LINK); + if (!n.stringval) + // tmerr(": chemical name is not enclosed in \" \"" ); + tmerr(": Expected quoted string or character variable."); + return (n.UU.sval); } -char * PBasic:: -stringfactor(char * Result, struct LOC_exec * LINK) -{ - valrec n; +char *PBasic::stringfactor(char *Result, struct LOC_exec *LINK) { + valrec n; - n = factor(LINK); - if (!n.stringval) - //tmerr(": chemical name is not enclosed in \" \"" ); - tmerr(": Expected quoted string or character variable." ); - strcpy(Result, n.UU.sval); - PhreeqcPtr->PHRQ_free(n.UU.sval); - return Result; + n = factor(LINK); + if (!n.stringval) + // tmerr(": chemical name is not enclosed in \" \"" ); + tmerr(": Expected quoted string or character variable."); + strcpy(Result, n.UU.sval); + PhreeqcPtr->PHRQ_free(n.UU.sval); + return Result; } -const char * PBasic:: -stringfactor(std::string & Result, struct LOC_exec * LINK) -{ - valrec n; +const char *PBasic::stringfactor(std::string &Result, struct LOC_exec *LINK) { + valrec n; - n = factor(LINK); - if (!n.stringval) - //tmerr(": chemical name is not enclosed in \" \"" ); - tmerr(": Expected quoted string or character variable." ); - Result = n.UU.sval; - PhreeqcPtr->PHRQ_free(n.UU.sval); - return Result.c_str(); + n = factor(LINK); + if (!n.stringval) + // tmerr(": chemical name is not enclosed in \" \"" ); + tmerr(": Expected quoted string or character variable."); + Result = n.UU.sval; + PhreeqcPtr->PHRQ_free(n.UU.sval); + return Result.c_str(); } -long PBasic:: -intfactor(struct LOC_exec *LINK) -{ - return ((long) floor(realfactor(LINK) + 0.5)); +long PBasic::intfactor(struct LOC_exec *LINK) { + return ((long)floor(realfactor(LINK) + 0.5)); } -LDBLE PBasic:: -realexpr(struct LOC_exec *LINK) -{ - valrec n; +LDBLE PBasic::realexpr(struct LOC_exec *LINK) { + valrec n; - n = expr(LINK); - if (n.stringval) - tmerr(": found characters, not a number"); - return (n.UU.val); + n = expr(LINK); + if (n.stringval) + tmerr(": found characters, not a number"); + return (n.UU.val); } -char * PBasic:: -strexpr(struct LOC_exec * LINK) -{ - valrec n; +char *PBasic::strexpr(struct LOC_exec *LINK) { + valrec n; - n = expr(LINK); - if (!n.stringval) - //tmerr(": chemical name is not enclosed in \" \"" ); - tmerr(": Expected quoted string or character variable." ); - return (n.UU.sval); + n = expr(LINK); + if (!n.stringval) + // tmerr(": chemical name is not enclosed in \" \"" ); + tmerr(": Expected quoted string or character variable."); + return (n.UU.sval); } -char * PBasic:: -stringexpr(char * Result, struct LOC_exec * LINK) -{ - valrec n; +char *PBasic::stringexpr(char *Result, struct LOC_exec *LINK) { + valrec n; - n = expr(LINK); - if (!n.stringval) - //tmerr(": chemical name is not enclosed in \" \"" ); - tmerr(": Expected quoted string or character variable." ); - strcpy(Result, n.UU.sval); - PhreeqcPtr->PHRQ_free(n.UU.sval); - return Result; + n = expr(LINK); + if (!n.stringval) + // tmerr(": chemical name is not enclosed in \" \"" ); + tmerr(": Expected quoted string or character variable."); + strcpy(Result, n.UU.sval); + PhreeqcPtr->PHRQ_free(n.UU.sval); + return Result; } -long PBasic:: -intexpr(struct LOC_exec *LINK) -{ - return ((long) floor(realexpr(LINK) + 0.5)); +long PBasic::intexpr(struct LOC_exec *LINK) { + return ((long)floor(realexpr(LINK) + 0.5)); } -void PBasic:: -require(int k, struct LOC_exec *LINK) -{ - char str[MAX_LENGTH] = {0}; - if (LINK->t == NULL || LINK->t->kind != k) - { - std::map::const_iterator item; - for (item = command_tokens.begin(); item != command_tokens.end(); item++) - { - if (item->second == k) - break; - } +void PBasic::require(int k, struct LOC_exec *LINK) { + char str[MAX_LENGTH] = {0}; + if (LINK->t == NULL || LINK->t->kind != k) { + std::map::const_iterator item; + for (item = command_tokens.begin(); item != command_tokens.end(); item++) { + if (item->second == k) + break; + } - if (item == command_tokens.end()) - snerr(": missing unknown command"); - else { - Utilities::strcpy_safe(str, MAX_LENGTH, ": missing "); - Utilities::strcat_safe(str, MAX_LENGTH, item->first.c_str()); - snerr(str); - } + if (item == command_tokens.end()) + snerr(": missing unknown command"); + else { + Utilities::strcpy_safe(str, MAX_LENGTH, ": missing "); + Utilities::strcat_safe(str, MAX_LENGTH, item->first.c_str()); + snerr(str); + } #if !defined(R_SO) - exit(4); + exit(4); #endif - } - LINK->t = LINK->t->next; + } + LINK->t = LINK->t->next; } - -void PBasic:: -skipparen(struct LOC_exec *LINK) -{ - do - { - if (LINK->t == NULL) - { - snerr(": parenthesis missing"); +void PBasic::skipparen(struct LOC_exec *LINK) { + do { + if (LINK->t == NULL) { + snerr(": parenthesis missing"); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - if (LINK->t->kind == tokrp || LINK->t->kind == tokcomma) - goto _L1; - if (LINK->t->kind == toklp) - { - LINK->t = LINK->t->next; - skipparen(LINK); - } - LINK->t = LINK->t->next; - } - while (true); - _L1:; + } + if (LINK->t->kind == tokrp || LINK->t->kind == tokcomma) + goto _L1; + if (LINK->t->kind == toklp) { + LINK->t = LINK->t->next; + skipparen(LINK); + } + LINK->t = LINK->t->next; + } while (true); +_L1:; } -varrec * PBasic:: -findvar(struct LOC_exec *LINK) -{ - varrec *v; - long i, j, k; - tokenrec *tok; - long FORLIM; +varrec *PBasic::findvar(struct LOC_exec *LINK) { + varrec *v; + long i, j, k; + tokenrec *tok; + long FORLIM; - if (LINK->t == NULL || LINK->t->kind != tokvar) - { - snerr(": can`t find variable"); + if (LINK->t == NULL || LINK->t->kind != tokvar) { + snerr(": can`t find variable"); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - v = LINK->t->UU.vp; - LINK->t = LINK->t->next; - if (LINK->t == NULL || LINK->t->kind != toklp) - { - if (v->numdims != 0) - badsubscr(); - return v; - } - if (v->numdims == 0) - { - tok = LINK->t; - i = 0; - j = 1; - do - { - if (i >= maxdims) - badsubscr(); - LINK->t = LINK->t->next; - skipparen(LINK); - j *= 11; - i++; - v->dims[i - 1] = 11; - } - while (LINK->t->kind != tokrp); - v->numdims = (char) i; - if (v->stringvar) - { - v->UU.U1.sarr = (char **) PhreeqcPtr->PHRQ_malloc(j * sizeof(char *)); - if (v->UU.U1.sarr == NULL) - PhreeqcPtr->malloc_error(); - for (k = 0; k < j; k++) - v->UU.U1.sarr[k] = NULL; - } - else - { - v->UU.U0.arr = (LDBLE *) PhreeqcPtr->PHRQ_malloc(j * sizeof(LDBLE)); - if (v->UU.U0.arr == NULL) - PhreeqcPtr->malloc_error(); - for (k = 0; k < j; k++) - v->UU.U0.arr[k] = 0.0; - } - LINK->t = tok; - } - k = 0; - LINK->t = LINK->t->next; - FORLIM = v->numdims; - for (i = 1; i <= FORLIM; i++) - { - j = intexpr(LINK); - if ((unsigned long) j >= (unsigned long) v->dims[i - 1]) - badsubscr(); - k = k * v->dims[i - 1] + j; - if (i < v->numdims) - require(tokcomma, LINK); - } - require(tokrp, LINK); - if (v->stringvar) - v->UU.U1.sval = &v->UU.U1.sarr[k]; - else - v->UU.U0.val = &v->UU.U0.arr[k]; - return v; + } + v = LINK->t->UU.vp; + LINK->t = LINK->t->next; + if (LINK->t == NULL || LINK->t->kind != toklp) { + if (v->numdims != 0) + badsubscr(); + return v; + } + if (v->numdims == 0) { + tok = LINK->t; + i = 0; + j = 1; + do { + if (i >= maxdims) + badsubscr(); + LINK->t = LINK->t->next; + skipparen(LINK); + j *= 11; + i++; + v->dims[i - 1] = 11; + } while (LINK->t->kind != tokrp); + v->numdims = (char)i; + if (v->stringvar) { + v->UU.U1.sarr = (char **)PhreeqcPtr->PHRQ_malloc(j * sizeof(char *)); + if (v->UU.U1.sarr == NULL) + PhreeqcPtr->malloc_error(); + for (k = 0; k < j; k++) + v->UU.U1.sarr[k] = NULL; + } else { + v->UU.U0.arr = (LDBLE *)PhreeqcPtr->PHRQ_malloc(j * sizeof(LDBLE)); + if (v->UU.U0.arr == NULL) + PhreeqcPtr->malloc_error(); + for (k = 0; k < j; k++) + v->UU.U0.arr[k] = 0.0; + } + LINK->t = tok; + } + k = 0; + LINK->t = LINK->t->next; + FORLIM = v->numdims; + for (i = 1; i <= FORLIM; i++) { + j = intexpr(LINK); + if ((unsigned long)j >= (unsigned long)v->dims[i - 1]) + badsubscr(); + k = k * v->dims[i - 1] + j; + if (i < v->numdims) + require(tokcomma, LINK); + } + require(tokrp, LINK); + if (v->stringvar) + v->UU.U1.sval = &v->UU.U1.sarr[k]; + else + v->UU.U0.val = &v->UU.U0.arr[k]; + return v; } -valrec PBasic:: -factor(struct LOC_exec * LINK) -{ - char string[MAX_LENGTH] = {0}; - cxxSolution *soln_ptr; - varrec *v; - tokenrec *facttok; - valrec n; +valrec PBasic::factor(struct LOC_exec *LINK) { + char string[MAX_LENGTH] = {0}; + cxxSolution *soln_ptr; + varrec *v; + tokenrec *facttok; + valrec n; - long i, j, m; - tokenrec *tok, *tok1; - char *l_s; - LDBLE l_dummy; - int i_rate; - union - { - long i; - char *c; - } trick; - LDBLE TEMP; - std::string STR1, STR2; - const char *elt_name, *surface_name, *mytemplate, *name; - varrec *count_varrec = NULL, *names_varrec = NULL, *types_varrec = - NULL, *moles_varrec = NULL; - char **names_arg, **types_arg; - LDBLE *moles_arg; - int arg_num; - LDBLE count_species; - const char *string1, *string2; + long i, j, m; + tokenrec *tok, *tok1; + char *l_s; + LDBLE l_dummy; + int i_rate; + union { + long i; + char *c; + } trick; + LDBLE TEMP; + std::string STR1, STR2; + const char *elt_name, *surface_name, *mytemplate, *name; + varrec *count_varrec = NULL, *names_varrec = NULL, *types_varrec = NULL, + *moles_varrec = NULL; + char **names_arg, **types_arg; + LDBLE *moles_arg; + int arg_num; + LDBLE count_species; + const char *string1, *string2; - if (LINK->t == NULL) - snerr(": missing variable or command"); - facttok = LINK->t; - LINK->t = LINK->t->next; - n.stringval = false; - switch (facttok->kind) - { + if (LINK->t == NULL) + snerr(": missing variable or command"); + facttok = LINK->t; + LINK->t = LINK->t->next; + n.stringval = false; + switch (facttok->kind) { - case toknum: - n.UU.val = facttok->UU.num; - break; + case toknum: + n.UU.val = facttok->UU.num; + break; - case tokstr: - n.stringval = true; - m = (int)strlen(facttok->UU.sp) + 1; - if (m < 256) - m = 256; - n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(m, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - strcpy(n.UU.sval, facttok->UU.sp); - break; + case tokstr: + n.stringval = true; + m = (int)strlen(facttok->UU.sp) + 1; + if (m < 256) + m = 256; + n.UU.sval = (char *)PhreeqcPtr->PHRQ_calloc(m, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + strcpy(n.UU.sval, facttok->UU.sp); + break; - case tokvar: - LINK->t = facttok; - v = findvar(LINK); - n.stringval = v->stringvar; - if (n.stringval) - { - if (*v->UU.U1.sval != NULL) - { - m = (int)strlen(*v->UU.U1.sval) + 1; - if (m < 256) - m = 256; - } - else - { - m = 256; - } - n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(m, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - if (*v->UU.U1.sval != NULL) - { - strcpy(n.UU.sval, *v->UU.U1.sval); - } + case tokvar: + LINK->t = facttok; + v = findvar(LINK); + n.stringval = v->stringvar; + if (n.stringval) { + if (*v->UU.U1.sval != NULL) { + m = (int)strlen(*v->UU.U1.sval) + 1; + if (m < 256) + m = 256; + } else { + m = 256; + } + n.UU.sval = (char *)PhreeqcPtr->PHRQ_calloc(m, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + if (*v->UU.U1.sval != NULL) { + strcpy(n.UU.sval, *v->UU.U1.sval); + } - } - else - n.UU.val = *v->UU.U0.val; - break; + } else + n.UU.val = *v->UU.U0.val; + break; - case toklp: - n = expr(LINK); - require(tokrp, LINK); - break; + case toklp: + n = expr(LINK); + require(tokrp, LINK); + break; - case tokminus: - n.UU.val = -realfactor(LINK); - break; + case tokminus: + n.UU.val = -realfactor(LINK); + break; - case tokplus: - { - n.UU.val = realfactor(LINK); - } - break; + case tokplus: { + n.UU.val = realfactor(LINK); + } break; - case toknot: - { - n.UU.val = ~intfactor(LINK); - } - break; + case toknot: { + n.UU.val = ~intfactor(LINK); + } break; - case toksqr: - { - TEMP = realfactor(LINK); - n.UU.val = TEMP * TEMP; - } - break; + case toksqr: { + TEMP = realfactor(LINK); + n.UU.val = TEMP * TEMP; + } break; - case toksqrt: - { - n.UU.val = sqrt(realfactor(LINK)); - } - break; - /* - * PHREEQC functions============================================= - */ - case tokact: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->activity(str); - } - break; + case toksqrt: { + n.UU.val = sqrt(realfactor(LINK)); + } break; + /* + * PHREEQC functions============================================= + */ + case tokact: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->activity(str); + } break; - case tokadd_heading: - { - require(toklp, LINK); - name = strexpr(LINK); - require(tokrp, LINK); - if (PhreeqcPtr->current_user_punch != NULL) - { - PhreeqcPtr->current_user_punch->Get_headings().push_back(name); - n.UU.val = (parse_all) ? 1 : (double)PhreeqcPtr->current_user_punch->Get_headings().size(); - } - else { - n.UU.val = 0; - } - name = (char*)PhreeqcPtr->free_check_null((void*) name); - } - break; + case tokadd_heading: { + require(toklp, LINK); + name = strexpr(LINK); + require(tokrp, LINK); + if (PhreeqcPtr->current_user_punch != NULL) { + PhreeqcPtr->current_user_punch->Get_headings().push_back(name); + n.UU.val = + (parse_all) + ? 1 + : (double)PhreeqcPtr->current_user_punch->Get_headings().size(); + } else { + n.UU.val = 0; + } + name = (char *)PhreeqcPtr->free_check_null((void *)name); + } break; - case tokalk: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total_alkalinity / PhreeqcPtr->mass_water_aq_x; - } - break; + case tokalk: { + n.UU.val = (parse_all) + ? 1 + : PhreeqcPtr->total_alkalinity / PhreeqcPtr->mass_water_aq_x; + } break; - case tokaphi: - { - n.UU.val = PhreeqcPtr->A0; - } - break; + case tokaphi: { + n.UU.val = PhreeqcPtr->A0; + } break; - case tokcalc_value: - { - require(toklp, LINK); - name = stringfactor(STR1, LINK); - require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->get_calculate_value(name); - } - break; + case tokcalc_value: { + require(toklp, LINK); + name = stringfactor(STR1, LINK); + require(tokrp, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->get_calculate_value(name); + } break; - case tokceil: - { - n.UU.val = ceil(realfactor(LINK)); - } - break; + case tokceil: { + n.UU.val = ceil(realfactor(LINK)); + } break; - case tokcell_no: - { - if (parse_all) - { - n.UU.val = 1; - break; - } - n.UU.val = PhreeqcPtr->solution_number(); - } - break; + case tokcell_no: { + if (parse_all) { + n.UU.val = 1; + break; + } + n.UU.val = PhreeqcPtr->solution_number(); + } break; - case tokcharge_balance: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->cb_x; - } - break; + case tokcharge_balance: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->cb_x; + } break; - case tokcurrent_a: - { - //n.UU.val = (parse_all) ? 1 : PhreeqcPtr->current_x; - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->current_A; - } - break; + case tokcurrent_a: { + // n.UU.val = (parse_all) ? 1 : PhreeqcPtr->current_x; + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->current_A; + } break; - case tokdebye_length: - { - double debye_length = (PhreeqcPtr->eps_r * EPSILON_ZERO * R_KJ_DEG_MOL * 1000.0 * PhreeqcPtr->tk_x) - / (2. * F_C_MOL * F_C_MOL * PhreeqcPtr->mu_x * 1000.); - n.UU.val = sqrt(debye_length); - } - break; + case tokdebye_length: { + double debye_length = (PhreeqcPtr->eps_r * EPSILON_ZERO * R_KJ_DEG_MOL * + 1000.0 * PhreeqcPtr->tk_x) / + (2. * F_C_MOL * F_C_MOL * PhreeqcPtr->mu_x * 1000.); + n.UU.val = sqrt(debye_length); + } break; - case tokdelta_h_phase: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_deltah_p(str); - } - break; + case tokdelta_h_phase: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_deltah_p(str); + } break; - case tokdelta_h_species: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_deltah_s(str); - } - break; + case tokdelta_h_species: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_deltah_s(str); + } break; - case tokdescription: - { - n.stringval = true; - if (PhreeqcPtr->state == REACTION) - { - if (PhreeqcPtr->use.Get_mix_in()) - { - snprintf(string, sizeof(string), "Mix %d", PhreeqcPtr->use.Get_n_mix_user()); - n.UU.sval = PhreeqcPtr->string_duplicate(string); - } - else - { - soln_ptr = Utilities::Rxn_find(PhreeqcPtr->Rxn_solution_map, - PhreeqcPtr->use.Get_n_solution_user()); - if (soln_ptr != NULL) - { - n.UU.sval = PhreeqcPtr->string_duplicate(soln_ptr->Get_description().c_str()); - } - else - { - n.UU.sval = PhreeqcPtr->string_duplicate("Unknown"); - } - } - } - else if (PhreeqcPtr->state == ADVECTION || PhreeqcPtr->state == TRANSPORT || PhreeqcPtr->state == PHAST) - { - snprintf(string, sizeof(string), "Cell %d", PhreeqcPtr->cell_no); - n.UU.sval = PhreeqcPtr->string_duplicate(string); - } - else - { - if (PhreeqcPtr->use.Get_solution_ptr() != NULL) - { - n.UU.sval = PhreeqcPtr->string_duplicate(PhreeqcPtr->use.Get_solution_ptr()->Get_description().c_str()); - } - else - { - n.UU.sval = PhreeqcPtr->string_duplicate("Unknown"); - } - } - while (PhreeqcPtr->replace("\t", " ", n.UU.sval)); - } - break; + case tokdescription: { + n.stringval = true; + if (PhreeqcPtr->state == REACTION) { + if (PhreeqcPtr->use.Get_mix_in()) { + snprintf(string, sizeof(string), "Mix %d", + PhreeqcPtr->use.Get_n_mix_user()); + n.UU.sval = PhreeqcPtr->string_duplicate(string); + } else { + soln_ptr = Utilities::Rxn_find(PhreeqcPtr->Rxn_solution_map, + PhreeqcPtr->use.Get_n_solution_user()); + if (soln_ptr != NULL) { + n.UU.sval = + PhreeqcPtr->string_duplicate(soln_ptr->Get_description().c_str()); + } else { + n.UU.sval = PhreeqcPtr->string_duplicate("Unknown"); + } + } + } else if (PhreeqcPtr->state == ADVECTION || + PhreeqcPtr->state == TRANSPORT || PhreeqcPtr->state == PHAST) { + snprintf(string, sizeof(string), "Cell %d", PhreeqcPtr->cell_no); + n.UU.sval = PhreeqcPtr->string_duplicate(string); + } else { + if (PhreeqcPtr->use.Get_solution_ptr() != NULL) { + n.UU.sval = PhreeqcPtr->string_duplicate( + PhreeqcPtr->use.Get_solution_ptr()->Get_description().c_str()); + } else { + n.UU.sval = PhreeqcPtr->string_duplicate("Unknown"); + } + } + while (PhreeqcPtr->replace("\t", " ", n.UU.sval)) + ; + } break; - case tokdh_a: - { - if (PhreeqcPtr->llnl_temp.size() > 0) - { - n.UU.val = PhreeqcPtr->a_llnl; - } - else - { - n.UU.val = PhreeqcPtr->DH_A; - } - } - break; + case tokdh_a: { + if (PhreeqcPtr->llnl_temp.size() > 0) { + n.UU.val = PhreeqcPtr->a_llnl; + } else { + n.UU.val = PhreeqcPtr->DH_A; + } + } break; - case tokdh_a0: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->dh_a0(str); - } - break; + case tokdh_a0: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->dh_a0(str); + } break; - case tokdh_av: - { - n.UU.val = PhreeqcPtr->DH_Av; - } - break; + case tokdh_av: { + n.UU.val = PhreeqcPtr->DH_Av; + } break; - case tokdh_b: - { - if (PhreeqcPtr->llnl_temp.size() > 0) - { - n.UU.val = PhreeqcPtr->b_llnl; - } - else - { - n.UU.val = PhreeqcPtr->DH_B; - } - } - break; - - case tokdh_bdot: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->dh_bdot(str); - } - break; + case tokdh_b: { + if (PhreeqcPtr->llnl_temp.size() > 0) { + n.UU.val = PhreeqcPtr->b_llnl; + } else { + n.UU.val = PhreeqcPtr->DH_B; + } + } break; - case tokdiff_c: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->diff_c(str); - } - break; + case tokdh_bdot: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->dh_bdot(str); + } break; - case tokdist: - { - if (PhreeqcPtr->state == PHAST) - { - n.UU.val = 0; - } - else if (PhreeqcPtr->state == TRANSPORT) - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->cell_data[PhreeqcPtr->cell].mid_cell_x; - } - else if (PhreeqcPtr->state == ADVECTION) - { - n.UU.val = (parse_all) ? 1 : (LDBLE)PhreeqcPtr->use.Get_n_solution_user(); - } - else - { - n.UU.val = 0; - } - } - break; + case tokdiff_c: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->diff_c(str); + } break; - case tokedl: - { - require(toklp, LINK); - elt_name = stringfactor(STR1, LINK); - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - surface_name = stringfactor(STR2, LINK); - } - else - { - surface_name = NULL; - } - require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->diff_layer_total(elt_name, surface_name); - } - break; + case tokdist: { + if (PhreeqcPtr->state == PHAST) { + n.UU.val = 0; + } else if (PhreeqcPtr->state == TRANSPORT) { + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->cell_data[PhreeqcPtr->cell].mid_cell_x; + } else if (PhreeqcPtr->state == ADVECTION) { + n.UU.val = (parse_all) ? 1 : (LDBLE)PhreeqcPtr->use.Get_n_solution_user(); + } else { + n.UU.val = 0; + } + } break; - case tokedl_species: - { - double area = 0.0, thickness = 0.0; - require(toklp, LINK); - const char* surf_name = stringfactor(STR1, LINK); - require(tokcomma, LINK); - // variable for number of species - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || !count_varrec || count_varrec->stringvar != 0) - { - snerr(": Missing or wrong type count variable."); + case tokedl: { + require(toklp, LINK); + elt_name = stringfactor(STR1, LINK); + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + surface_name = stringfactor(STR2, LINK); + } else { + surface_name = NULL; + } + require(tokrp, LINK); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->diff_layer_total(elt_name, surface_name); + } break; + + case tokedl_species: { + double area = 0.0, thickness = 0.0; + require(toklp, LINK); + const char *surf_name = stringfactor(STR1, LINK); + require(tokcomma, LINK); + // variable for number of species + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || !count_varrec || + count_varrec->stringvar != 0) { + snerr(": Missing or wrong type count variable."); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - // variable for species names - LINK->t = LINK->t->next; - require(tokcomma, LINK); - names_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || !names_varrec || names_varrec->stringvar != 1) - { - snerr(": Missing or wrong type name variable."); + } + // variable for species names + LINK->t = LINK->t->next; + require(tokcomma, LINK); + names_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || !names_varrec || + names_varrec->stringvar != 1) { + snerr(": Missing or wrong type name variable."); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - // variable for species concentrations - LINK->t = LINK->t->next; - require(tokcomma, LINK); - moles_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0) - snerr(": Missing or wrong type moles variable."); - // variable for area - LINK->t = LINK->t->next; - require(tokcomma, LINK); - varrec* area_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || area_varrec->stringvar != 0) - snerr(": Missing or wrong type area varaiable."); - // varaiable for thickness - LINK->t = LINK->t->next; - require(tokcomma, LINK); - varrec* thickness_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || thickness_varrec->stringvar != 0) - snerr(": Missing or wrong type thickness variable."); - LINK->t = LINK->t->next; - require(tokrp, LINK); + } + // variable for species concentrations + LINK->t = LINK->t->next; + require(tokcomma, LINK); + moles_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0) + snerr(": Missing or wrong type moles variable."); + // variable for area + LINK->t = LINK->t->next; + require(tokcomma, LINK); + varrec *area_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || area_varrec->stringvar != 0) + snerr(": Missing or wrong type area variable."); + // variable for thickness + LINK->t = LINK->t->next; + require(tokcomma, LINK); + varrec *thickness_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || thickness_varrec->stringvar != 0) + snerr(": Missing or wrong type thickness variable."); + LINK->t = LINK->t->next; + require(tokrp, LINK); - free_dim_stringvar(names_varrec); - PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr); - moles_varrec->UU.U0.arr = NULL; + free_dim_stringvar(names_varrec); + PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr); + moles_varrec->UU.U0.arr = NULL; - // Call subroutine - if (parse_all) - { - PhreeqcPtr->sys_tot = 0; - //PhreeqcPtr->count_sys = 1000; - //int count_sys = PhreeqcPtr->count_sys; - size_t count_sys = 1000; - names_arg = (char**)PhreeqcPtr->PHRQ_calloc((count_sys + 1), sizeof(char*)); - if (names_arg == NULL) - { - PhreeqcPtr->malloc_error(); + // Call subroutine + if (parse_all) { + PhreeqcPtr->sys_tot = 0; + // PhreeqcPtr->count_sys = 1000; + // int count_sys = PhreeqcPtr->count_sys; + size_t count_sys = 1000; + names_arg = + (char **)PhreeqcPtr->PHRQ_calloc((count_sys + 1), sizeof(char *)); + if (names_arg == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - moles_arg = (LDBLE*)PhreeqcPtr->PHRQ_calloc((count_sys + 1), sizeof(LDBLE)); - if (moles_arg == NULL) - { - PhreeqcPtr->malloc_error(); + } + moles_arg = + (LDBLE *)PhreeqcPtr->PHRQ_calloc((count_sys + 1), sizeof(LDBLE)); + if (moles_arg == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - names_arg[0] = NULL; - moles_arg[0] = 0; - count_species = (LDBLE)count_sys; - n.UU.val = 0; - } - else - { - //n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg), - // &(types_arg), &(moles_arg)); - n.UU.val = PhreeqcPtr->edl_species(surf_name, &count_species, &(names_arg), &(moles_arg), &area, &thickness); - } - /* - * fill in varrec structures - */ - *count_varrec->UU.U0.val = count_species; - names_varrec->UU.U1.sarr = names_arg; - moles_varrec->UU.U0.arr = moles_arg; - *area_varrec->UU.U0.val = area; - *thickness_varrec->UU.U0.val = thickness; + } + names_arg[0] = NULL; + moles_arg[0] = 0; + count_species = (LDBLE)count_sys; + n.UU.val = 0; + } else { + // n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, + // &(names_arg), + // &(types_arg), &(moles_arg)); + n.UU.val = + PhreeqcPtr->edl_species(surf_name, &count_species, &(names_arg), + &(moles_arg), &area, &thickness); + } + /* + * fill in varrec structures + */ + *count_varrec->UU.U0.val = count_species; + names_varrec->UU.U1.sarr = names_arg; + moles_varrec->UU.U0.arr = moles_arg; + *area_varrec->UU.U0.val = area; + *thickness_varrec->UU.U0.val = thickness; - for (i = 0; i < maxdims; i++) - { - names_varrec->dims[i] = 0; - moles_varrec->dims[i] = 0; - } - names_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; - moles_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; - names_varrec->numdims = 1; - moles_varrec->numdims = 1; - } - break; + for (i = 0; i < maxdims; i++) { + names_varrec->dims[i] = 0; + moles_varrec->dims[i] = 0; + } + names_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; + moles_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; + names_varrec->numdims = 1; + moles_varrec->numdims = 1; + } break; - case tokeol_: - { - n.stringval = true; - n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - strcpy(n.UU.sval, "\n"); - } - break; + case tokeol_: { + n.stringval = true; + n.UU.sval = (char *)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + strcpy(n.UU.sval, "\n"); + } break; - case tokeol_notab_: - { - n.stringval = true; - n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - strcpy(n.UU.sval, "\n"); - punch_tab = false; - } - break; + case tokeol_notab_: { + n.stringval = true; + n.UU.sval = (char *)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + strcpy(n.UU.sval, "\n"); + punch_tab = false; + } break; - case tokeps_r: - { - n.UU.val = PhreeqcPtr->eps_r; - } - break; + case tokeps_r: { + n.UU.val = PhreeqcPtr->eps_r; + } break; - case tokeq_frac: - case tokequiv_frac: - { - // left parenthesis - require(toklp, LINK); + case tokeq_frac: + case tokequiv_frac: { + // left parenthesis + require(toklp, LINK); - // species name - std::string species_name(stringfactor(STR1, LINK)); + // species name + std::string species_name(stringfactor(STR1, LINK)); - require(tokcomma, LINK); + require(tokcomma, LINK); - // equivalents - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) - snerr(": Cannot find equivalents variable"); + // equivalents + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find equivalents variable"); - LINK->t = LINK->t->next; - require(tokcomma, LINK); + LINK->t = LINK->t->next; + require(tokcomma, LINK); - // exchange or surface element - varrec* elt_varrec = NULL; - elt_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || elt_varrec->stringvar != 1) - snerr(": Cannot find element string variable"); - free_dim_stringvar(elt_varrec); - *elt_varrec->UU.U1.sval = (char*)PhreeqcPtr->free_check_null(*elt_varrec->UU.U1.sval); + // exchange or surface element + varrec *elt_varrec = NULL; + elt_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || elt_varrec->stringvar != 1) + snerr(": Cannot find element string variable"); + free_dim_stringvar(elt_varrec); + *elt_varrec->UU.U1.sval = + (char *)PhreeqcPtr->free_check_null(*elt_varrec->UU.U1.sval); - // right parenthesis - LINK->t = LINK->t->next; - require(tokrp, LINK); + // right parenthesis + LINK->t = LINK->t->next; + require(tokrp, LINK); - // set function value - LDBLE eq; - std::string elt_name; + // set function value + LDBLE eq; + std::string elt_name; - // return equivalent fraction - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equivalent_fraction(species_name.c_str(), &eq, elt_name); + // return equivalent fraction + n.UU.val = (parse_all) ? 1 + : PhreeqcPtr->equivalent_fraction( + species_name.c_str(), &eq, elt_name); - // set equivalents - *count_varrec->UU.U0.val = (parse_all) ? 1 : eq; + // set equivalents + *count_varrec->UU.U0.val = (parse_all) ? 1 : eq; - // set element name - size_t l = elt_name.size(); - l = l < 256 ? 256 : l + 1; - char* token = (char*)PhreeqcPtr->PHRQ_malloc(l * sizeof(char)); - Utilities::strcpy_safe(token, l, elt_name.c_str()); - *elt_varrec->UU.U1.sval = token; - } - break; + // set element name + size_t l = elt_name.size(); + l = l < 256 ? 256 : l + 1; + char *token = (char *)PhreeqcPtr->PHRQ_malloc(l * sizeof(char)); + Utilities::strcpy_safe(token, l, elt_name.c_str()); + *elt_varrec->UU.U1.sval = token; + } break; - case tokequi: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equi_phase(str); - } - break; + case tokequi: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equi_phase(str); + } break; - case tokequi_delta: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equi_phase_delta(str); - } - break; + case tokequi_delta: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->equi_phase_delta(str); + } break; - case tokexists: - { - std::ostringstream oss; - require(toklp, LINK); + case tokexists: { + std::ostringstream oss; + require(toklp, LINK); - /* get first subscript */ - if (LINK->t != NULL && LINK->t->kind != tokrp) - { - i = intexpr(LINK); - oss << i << ","; - } + /* get first subscript */ + if (LINK->t != NULL && LINK->t->kind != tokrp) { + i = intexpr(LINK); + oss << i << ","; + } - /* get other subscripts */ - for (;;) - { - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - j = intexpr(LINK); - oss << j << ","; - } - else - { - /* get right parentheses */ - require(tokrp, LINK); - break; - } - } - if (parse_all) - { - n.UU.val = 1; - } - else - { - std::map::iterator it = PhreeqcPtr->save_values.find(oss.str()); - n.UU.val = (it == PhreeqcPtr->save_values.end()) ? 0 : 1; - } - } - break; + /* get other subscripts */ + for (;;) { + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + j = intexpr(LINK); + oss << j << ","; + } else { + /* get right parentheses */ + require(tokrp, LINK); + break; + } + } + if (parse_all) { + n.UU.val = 1; + } else { + std::map::iterator it = + PhreeqcPtr->save_values.find(oss.str()); + n.UU.val = (it == PhreeqcPtr->save_values.end()) ? 0 : 1; + } + } break; - case tokfloor: - { - n.UU.val = floor(realfactor(LINK)); - } - break; + case tokfloor: { + n.UU.val = floor(realfactor(LINK)); + } break; - case tokmcd_jtot: - { - double f = 0.0; - const char* str = stringfactor(STR1, LINK); - if (PhreeqcPtr->state == TRANSPORT && PhreeqcPtr->multi_Dflag) - { - f = PhreeqcPtr->flux_mcd(str, 1); - } - n.UU.val = (parse_all) ? 1 : f; - } - break; - case tokmcd_jconc: - { - double f = 0.0; - const char* str = stringfactor(STR1, LINK); - if (PhreeqcPtr->state == TRANSPORT && PhreeqcPtr->multi_Dflag) - { - f = PhreeqcPtr->flux_mcd(str, 2); - } - n.UU.val = (parse_all) ? 1 : f; - } - break; + case tokmcd_jtot: { + double f = 0.0; + const char *str = stringfactor(STR1, LINK); + if (PhreeqcPtr->state == TRANSPORT && PhreeqcPtr->multi_Dflag) { + f = PhreeqcPtr->flux_mcd(str, 1); + } + n.UU.val = (parse_all) ? 1 : f; + } break; + case tokmcd_jconc: { + double f = 0.0; + const char *str = stringfactor(STR1, LINK); + if (PhreeqcPtr->state == TRANSPORT && PhreeqcPtr->multi_Dflag) { + f = PhreeqcPtr->flux_mcd(str, 2); + } + n.UU.val = (parse_all) ? 1 : f; + } break; - case tokgamma: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->activity_coefficient(str); - } - break; + case tokgamma: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->activity_coefficient(str); + } break; - case tokgas: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_comp(str); - } - break; + case tokgas: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_comp(str); + } break; - case tokgas_p: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_p(); - } - break; + case tokgas_p: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_p(); + } break; - case tokgas_vm: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_vm(); - } - break; + case tokgas_vm: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_gas_vm(); + } break; - case tokget_: - { - std::ostringstream oss; - require(toklp, LINK); + case tokget_: { + std::ostringstream oss; + require(toklp, LINK); - /* get first subscript */ - if (LINK->t != NULL && LINK->t->kind != tokrp) - { - i = intexpr(LINK); - oss << i << ","; - } + /* get first subscript */ + if (LINK->t != NULL && LINK->t->kind != tokrp) { + i = intexpr(LINK); + oss << i << ","; + } - /* get other subscripts */ - for (;;) - { - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - j = intexpr(LINK); - oss << j << ","; - } - else - { - /* get right parentheses */ - require(tokrp, LINK); - break; - } - } - if (parse_all) - { - n.UU.val = 1; - } - else - { - n.stringval = true; - n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - std::map::iterator it = PhreeqcPtr->save_strings.find(oss.str()); - n.UU.sval = (it == PhreeqcPtr->save_strings.end()) ? strcpy(n.UU.sval, "unknown") : - strcpy(n.UU.sval, it->second.c_str()); - } - break; - } + /* get other subscripts */ + for (;;) { + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + j = intexpr(LINK); + oss << j << ","; + } else { + /* get right parentheses */ + require(tokrp, LINK); + break; + } + } + if (parse_all) { + n.UU.val = 1; + } else { + n.stringval = true; + n.UU.sval = (char *)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + std::map::iterator it = + PhreeqcPtr->save_strings.find(oss.str()); + n.UU.sval = (it == PhreeqcPtr->save_strings.end()) + ? strcpy(n.UU.sval, "unknown") + : strcpy(n.UU.sval, it->second.c_str()); + } + break; + } - case tokget: - { - std::ostringstream oss; - require(toklp, LINK); + case tokget: { + std::ostringstream oss; + require(toklp, LINK); - /* get first subscript */ - if (LINK->t != NULL && LINK->t->kind != tokrp) - { - i = intexpr(LINK); - oss << i << ","; - } + /* get first subscript */ + if (LINK->t != NULL && LINK->t->kind != tokrp) { + i = intexpr(LINK); + oss << i << ","; + } - /* get other subscripts */ - for (;;) - { - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - j = intexpr(LINK); - oss << j << ","; - } - else - { - /* get right parentheses */ - require(tokrp, LINK); - break; - } - } - if (parse_all) - { - n.UU.val = 1; - } - else - { - std::map::iterator it = PhreeqcPtr->save_values.find(oss.str()); - n.UU.val = (it == PhreeqcPtr->save_values.end()) ? 0 : it->second; - } - break; - } - case tokget_por: - { - i = intfactor(LINK); - if (parse_all) - { - n.UU.val = 1; - } - else - { - if (PhreeqcPtr->phast != TRUE) - { - if (i <= 0 || i > PhreeqcPtr->count_cells * (1 + PhreeqcPtr->stag_data.count_stag) + 1 - || i == PhreeqcPtr->count_cells + 1) - { - /* warning_msg("Note... no porosity for boundary solutions."); */ - n.UU.val = 0; - break; - } - else - n.UU.val = PhreeqcPtr->cell_data[i].por; - break; - } - else - { - n.UU.val = PhreeqcPtr->cell_porosity; - break; - } - } - } - break; + /* get other subscripts */ + for (;;) { + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + j = intexpr(LINK); + oss << j << ","; + } else { + /* get right parentheses */ + require(tokrp, LINK); + break; + } + } + if (parse_all) { + n.UU.val = 1; + } else { + std::map::iterator it = + PhreeqcPtr->save_values.find(oss.str()); + n.UU.val = (it == PhreeqcPtr->save_values.end()) ? 0 : it->second; + } + break; + } + case tokget_por: { + i = intfactor(LINK); + if (parse_all) { + n.UU.val = 1; + } else { + if (PhreeqcPtr->phast != TRUE) { + if (i <= 0 || + i > PhreeqcPtr->count_cells * + (1 + PhreeqcPtr->stag_data.count_stag) + + 1 || + i == PhreeqcPtr->count_cells + 1) { + /* warning_msg("Note... no porosity for boundary + * solutions."); */ + n.UU.val = 0; + break; + } else + n.UU.val = PhreeqcPtr->cell_data[i].por; + break; + } else { + n.UU.val = PhreeqcPtr->cell_porosity; + break; + } + } + } break; - case tokgfw: - { - const char* str = stringfactor(STR1, LINK); - LDBLE gfw; - PhreeqcPtr->compute_gfw(str, &gfw); - n.UU.val = (parse_all) ? 1 : gfw; - } - break; + case tokgfw: { + const char *str = stringfactor(STR1, LINK); + LDBLE gfw; + PhreeqcPtr->compute_gfw(str, &gfw); + n.UU.val = (parse_all) ? 1 : gfw; + } break; - case tokinstr: - { - require(toklp, LINK); - string1 = stringfactor(STR1, LINK); - require(tokcomma, LINK); - string2 = stringfactor(STR2, LINK); - require(tokrp, LINK); - { - const char* cptr = strstr(string1, string2); - if (cptr == NULL) - { - n.UU.val = 0; - } - else - { - n.UU.val = ((LDBLE)(cptr - string1)) + 1; - } - } - } - break; + case tokinstr: { + require(toklp, LINK); + string1 = stringfactor(STR1, LINK); + require(tokcomma, LINK); + string2 = stringfactor(STR2, LINK); + require(tokrp, LINK); + { + const char *cptr = strstr(string1, string2); + if (cptr == NULL) { + n.UU.val = 0; + } else { + n.UU.val = ((LDBLE)(cptr - string1)) + 1; + } + } + } break; - case tokiso: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->iso_value(str); - } - break; + case tokiso: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->iso_value(str); + } break; - case tokiso_unit: - { - n.stringval = true; - require(toklp, LINK); - string1 = stringfactor(STR1, LINK); - require(tokrp, LINK); - trim(STR1); - n.UU.sval = (parse_all) ? PhreeqcPtr->string_duplicate("unknown") : PhreeqcPtr->iso_unit(STR1.c_str()); - } - break; + case tokiso_unit: { + n.stringval = true; + require(toklp, LINK); + string1 = stringfactor(STR1, LINK); + require(tokrp, LINK); + trim(STR1); + n.UU.sval = (parse_all) ? PhreeqcPtr->string_duplicate("unknown") + : PhreeqcPtr->iso_unit(STR1.c_str()); + } break; - case tokiterations: - { - n.UU.val = (parse_all) ? 0 : PhreeqcPtr->overall_iterations; - } - break; + case tokiterations: { + n.UU.val = (parse_all) ? 0 : PhreeqcPtr->overall_iterations; + } break; - case tokkappa: - { - n.UU.val = PhreeqcPtr->kappa_0; - } - break; + case tokkappa: { + n.UU.val = PhreeqcPtr->kappa_0; + } break; - case tokkin: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->kinetics_moles(str); - } - break; + case tokkin: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->kinetics_moles(str); + } break; - case tokkin_delta: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->kinetics_moles_delta(str); - } - break; + case tokkin_delta: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->kinetics_moles_delta(str); + } break; - case tokkin_time: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->rate_kin_time; - } - break; + case tokkin_time: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->rate_kin_time; + } break; - case tokkinetics_formula: - case tokkinetics_formula_: - { - require(toklp, LINK); - std::string kinetics_name(stringfactor(STR1, LINK)); - varrec* elts_varrec = NULL, * coef_varrec = NULL; - cxxNameDouble stoichiometry; - /* - * Parse arguments - */ - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - /* kinetics_formula("calcite", count, elt, coef) */ - /* return formula */ - /*int c; */ - /* struct varrec *count_varrec, *names_varrec, *types_varrec, *moles_varrec; */ - /* struct varrec *count_varrec, *elt_varrec, *coef_varrec; */ - /* return number of species */ - LINK->t = LINK->t->next; - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) - snerr(": Cannot find count variable"); + case tokkinetics_formula: + case tokkinetics_formula_: { + require(toklp, LINK); + std::string kinetics_name(stringfactor(STR1, LINK)); + varrec *elts_varrec = NULL, *coef_varrec = NULL; + cxxNameDouble stoichiometry; + /* + * Parse arguments + */ + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + /* kinetics_formula("calcite", count, elt, coef) */ + /* return formula */ + /*int c; */ + /* struct varrec *count_varrec, *names_varrec, *types_varrec, + * *moles_varrec; */ + /* struct varrec *count_varrec, *elt_varrec, *coef_varrec; */ + /* return number of species */ + LINK->t = LINK->t->next; + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find count variable"); - /* return number of names of elements */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - elts_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) - snerr(": Cannot find element string variable"); + /* return number of names of elements */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + elts_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) + snerr(": Cannot find element string variable"); - /* return coefficients of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - coef_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) - snerr(": Cannot find coefficient variable"); - LINK->t = LINK->t->next; - arg_num = 4; - } - else - { - arg_num = 1; - } - require(tokrp, LINK); + /* return coefficients of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + coef_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) + snerr(": Cannot find coefficient variable"); + LINK->t = LINK->t->next; + arg_num = 4; + } else { + arg_num = 1; + } + require(tokrp, LINK); - if (arg_num > 1) - { - free_dim_stringvar(elts_varrec); - PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); - coef_varrec->UU.U0.arr = NULL; - } - /* - * Call subroutine - */ - std::string form = PhreeqcPtr->kinetics_formula(kinetics_name, stoichiometry); + if (arg_num > 1) { + free_dim_stringvar(elts_varrec); + PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); + coef_varrec->UU.U0.arr = NULL; + } + /* + * Call subroutine + */ + std::string form = + PhreeqcPtr->kinetics_formula(kinetics_name, stoichiometry); - // put formula as return value - n.stringval = true; - n.UU.sval = PhreeqcPtr->string_duplicate(form.c_str()); + // put formula as return value + n.stringval = true; + n.UU.sval = PhreeqcPtr->string_duplicate(form.c_str()); - /* - * fill in varrec structure - */ + /* + * fill in varrec structure + */ - if (arg_num > 1) - { - size_t count = stoichiometry.size(); - *count_varrec->UU.U0.val = (LDBLE)count; - /* - * malloc space - */ - elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*)); - if (elts_varrec->UU.U1.sarr == NULL) - PhreeqcPtr->malloc_error(); - coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); - if (coef_varrec->UU.U0.arr == NULL) - PhreeqcPtr->malloc_error(); + if (arg_num > 1) { + size_t count = stoichiometry.size(); + *count_varrec->UU.U0.val = (LDBLE)count; + /* + * malloc space + */ + elts_varrec->UU.U1.sarr = + (char **)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *)); + if (elts_varrec->UU.U1.sarr == NULL) + PhreeqcPtr->malloc_error(); + coef_varrec->UU.U0.arr = + (LDBLE *)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); + if (coef_varrec->UU.U0.arr == NULL) + PhreeqcPtr->malloc_error(); - // first position not used - elts_varrec->UU.U1.sarr[0] = NULL; - coef_varrec->UU.U0.arr[0] = 0; + // first position not used + elts_varrec->UU.U1.sarr[0] = NULL; + coef_varrec->UU.U0.arr[0] = 0; - // set dims for Basic array - for (i = 0; i < maxdims; i++) - { - elts_varrec->dims[i] = 0; - coef_varrec->dims[i] = 0; - } - // set dims for first dimension and number of dims - elts_varrec->dims[0] = (long)(count + 1); - coef_varrec->dims[0] = (long)(count + 1); - elts_varrec->numdims = 1; - coef_varrec->numdims = 1; + // set dims for Basic array + for (i = 0; i < maxdims; i++) { + elts_varrec->dims[i] = 0; + coef_varrec->dims[i] = 0; + } + // set dims for first dimension and number of dims + elts_varrec->dims[0] = (long)(count + 1); + coef_varrec->dims[0] = (long)(count + 1); + elts_varrec->numdims = 1; + coef_varrec->numdims = 1; - // fill in arrays - i = 1; - for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++) - { - elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str()); - coef_varrec->UU.U0.arr[i] = it->second; - i++; - } - } - } - break; + // fill in arrays + i = 1; + for (cxxNameDouble::iterator it = stoichiometry.begin(); + it != stoichiometry.end(); it++) { + elts_varrec->UU.U1.sarr[i] = + PhreeqcPtr->string_duplicate((it->first).c_str()); + coef_varrec->UU.U0.arr[i] = it->second; + i++; + } + } + } break; - case tokla: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_activity(str); - } - break; + case tokla: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_activity(str); + } break; - case toklg: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_activity_coefficient(str); - } - break; + case toklg: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_activity_coefficient(str); + } break; - case toklist_s_s: - { - /* list_s_s("calcite", count, name$, moles) */ - /* return total moles */ - require(toklp, LINK); - std::string s_s_name(stringfactor(STR1, LINK)); - cxxNameDouble composition; - /* - * Parse arguments - */ - arg_num = -1; - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) - snerr(": Cannot find count variable"); + case toklist_s_s: { + /* list_s_s("calcite", count, name$, moles) */ + /* return total moles */ + require(toklp, LINK); + std::string s_s_name(stringfactor(STR1, LINK)); + cxxNameDouble composition; + /* + * Parse arguments + */ + arg_num = -1; + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find count variable"); - /* return number of names of components */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - names_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || names_varrec->stringvar != 1) - snerr(": Cannot find component string variable"); + /* return number of names of components */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + names_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || names_varrec->stringvar != 1) + snerr(": Cannot find component string variable"); - /* return number of moles of components */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - moles_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0) - snerr(": Cannot find moles of component variable"); - LINK->t = LINK->t->next; - arg_num = 4; - } - else - { - snerr(": Expected 4 arguments for list_s_s"); + /* return number of moles of components */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + moles_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0) + snerr(": Cannot find moles of component variable"); + LINK->t = LINK->t->next; + arg_num = 4; + } else { + snerr(": Expected 4 arguments for list_s_s"); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - require(tokrp, LINK); + } + require(tokrp, LINK); - if (arg_num > 1) - { - free_dim_stringvar(names_varrec); - if (moles_varrec) - { - PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr); - moles_varrec->UU.U0.arr = NULL; - } - } - /* - * Call subroutine - */ - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->list_ss(s_s_name, composition); + if (arg_num > 1) { + free_dim_stringvar(names_varrec); + if (moles_varrec) { + PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr); + moles_varrec->UU.U0.arr = NULL; + } + } + /* + * Call subroutine + */ + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->list_ss(s_s_name, composition); - /* - * fill in varrec structure - */ + /* + * fill in varrec structure + */ - if (arg_num > 1) - { - size_t count = composition.size(); - *count_varrec->UU.U0.val = (LDBLE)count; - /* - * malloc space - */ - names_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*)); - if (names_varrec->UU.U1.sarr == NULL) - { - PhreeqcPtr->malloc_error(); + if (arg_num > 1) { + size_t count = composition.size(); + *count_varrec->UU.U0.val = (LDBLE)count; + /* + * malloc space + */ + names_varrec->UU.U1.sarr = + (char **)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *)); + if (names_varrec->UU.U1.sarr == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - moles_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); - if (moles_varrec->UU.U0.arr == NULL) - { - PhreeqcPtr->malloc_error(); + } + moles_varrec->UU.U0.arr = + (LDBLE *)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); + if (moles_varrec->UU.U0.arr == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - - // first position not used - names_varrec->UU.U1.sarr[0] = NULL; - moles_varrec->UU.U0.arr[0] = 0; - - // set dims for Basic array - for (i = 0; i < maxdims; i++) - { - names_varrec->dims[i] = 0; - moles_varrec->dims[i] = 0; - } - // set dims for first dimension and number of dims - names_varrec->dims[0] = (long)(count + 1); - moles_varrec->dims[0] = (long)(count + 1); - names_varrec->numdims = 1; - moles_varrec->numdims = 1; - - // fill in arrays - i = 1; - std::vector< std::pair > sort_comp = composition.sort_second(); - size_t j; - for (j = 0; j != sort_comp.size(); j++) - { - names_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate(sort_comp[j].first.c_str()); - moles_varrec->UU.U0.arr[i] = sort_comp[j].second; - i++; - } - - } - } - break; - - case toklk_named: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_n(str); - } - break; - - case toklk_phase: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_p(str); - } - break; - - case toklk_species: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_s(str); - } - break; - - case toklm: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_molality(str); - } - break; - - case tokltrim: - { - n.stringval = true; - require(toklp, LINK); - string1 = stringfactor(STR1, LINK); - require(tokrp, LINK); - trim_left(STR1); - n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str()); - } - break; - - case tokm: - { - n.UU.val = PhreeqcPtr->rate_m; - } - break; - - case tokm0: - { - n.UU.val = PhreeqcPtr->rate_m0; - } - break; - - case tokmisc1: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_misc1(str); - } - break; - - case tokmisc2: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_misc2(str); - } - break; - - case tokmol: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->molality(str); - } - break; - - case tokmu: - { - n.UU.val = PhreeqcPtr->mu_x; - } - break; - - case tokno_newline_: - { - n.stringval = true; - PhreeqcPtr->Set_output_newline(false); - this->skip_punch = true; - } - break; - - case tokosmotic: - { - if (PhreeqcPtr->pitzer_model == TRUE || PhreeqcPtr->sit_model == TRUE) - { - n.UU.val = PhreeqcPtr->COSMOT; - } - else - { - n.UU.val = 0.0; - } - } - break; - - case tokpad_: - case tokpad: - { - char* str; - n.stringval = true; - require(toklp, LINK); - str = strexpr(LINK); - require(tokcomma, LINK); - i = intexpr(LINK); - require(tokrp, LINK); - n.UU.sval = PhreeqcPtr->string_pad(str, i); - PhreeqcPtr->PHRQ_free(str); - } - break; - - case tokparm: - { - i_rate = intfactor(LINK); - if (parse_all) - { - n.UU.val = 1; - } - else - { - if (i_rate > PhreeqcPtr->count_rate_p || i_rate == 0) - { - errormsg("Parameter subscript out of range."); - } - n.UU.val = PhreeqcPtr->rate_p[(size_t)i_rate - 1]; - } - } - break; - - case tokrate_pk: - { - require(toklp, LINK); - char* min_name = strexpr(LINK); - require(tokrp, LINK); - if (parse_all) { - PhreeqcPtr->PHRQ_free(min_name); - n.UU.val = 1; - break; - } - std::string min_string = min_name; - PhreeqcPtr->PHRQ_free(min_name); - Utilities::str_tolower(min_string); - std::map >::const_iterator it = PhreeqcPtr->rate_parameters_pk.find(min_string); - if (it == PhreeqcPtr->rate_parameters_pk.end()) - { - std::ostringstream oss; - oss << "PK rate parameters not found for " << min_name << "\n"; - snerr(oss.str().c_str()); - } - //if (it->second.size() != 8) - //{ - // std::ostringstream oss; - // oss << "RATE_PK requires 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n"; - // snerr(oss.str().c_str()); - //} - // temperature factor, gas constant - double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 298.15; - double dT_R = dif_temp / (2.303 * 8.314e-3); - int Table = 0; - double rate_H = 0.0, rate_H2O = 0.0, rate_OH = 0.0; - double lgk_H = -30.0, lgk_H2O = -30.0, lgk_OH = -30.0; - if (it->second.size() > 8) - Table = (int) it->second.back(); - - switch (Table) - { - case 0: - if (it->second.size() != 8) - { - std::ostringstream oss; - oss << "Expected 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n"; - snerr(oss.str().c_str()); - } - break; - case 33: - if (it->second.size() != 9) - { - std::ostringstream oss; - oss << "Expected 8 rate parameters for table 33 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n"; - snerr(oss.str().c_str()); - } - break; - case 35: - if (it->second.size() != 11) - { - std::ostringstream oss; - oss << "Expected 10 rate parameters for table 35 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n"; - snerr(oss.str().c_str()); - } - break; - default: - { - std::ostringstream oss; - oss << "Unknown table value " << Table << " for " << min_name << "."; - snerr(oss.str().c_str()); - } - break; - } - switch (Table) - { - case 0: - // rate by H+ - if ((lgk_H = it->second[0]) > -30) - { - double e_H = it->second[1]; - double nH = it->second[2]; - rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH); - } - // rate by hydrolysis - if ((lgk_H2O = it->second[3]) > -30) - { - double e_H2O = it->second[4]; - rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R); - } - // rate by OH- - if ((lgk_OH = it->second[5]) > -30) - { - double e_OH = it->second[6]; - double n_OH = it->second[7]; - rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH); - } - break; - case 33: - // rate by H+ - if ((lgk_H = it->second[0]) > -30) - { - double e_H = it->second[1]; - double nH = it->second[2]; - rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH); - } - // rate by hydrolysis - if ((lgk_H2O = it->second[3]) > -30) - { - double e_H2O = it->second[4]; - rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R); - } - // rate by P_CO2 - if ((lgk_OH = it->second[5]) > -30) - { - double e_OH = it->second[6]; - double n_PCO2 = it->second[7]; - rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), n_PCO2); - } - break; - case 35: - // rate by H+ and Fe+3 - if ((lgk_H = it->second[0]) > -30) - { - double e_H = it->second[1]; - double nH = it->second[2]; - double nFe = it->second[3]; - rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH) * pow(PhreeqcPtr->activity("Fe+3"), nFe); - } - // rate by hydrolysis and O2 - if ((lgk_H2O = it->second[4]) > -30) - { - double e_H2O = it->second[5]; - double n_O2 = it->second[6]; - rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R) * pow(PhreeqcPtr->activity("O2"), n_O2); - } - // rate by OH- - if ((lgk_OH = it->second[7]) > -30) - { - double e_OH = it->second[8]; - double n_OH = it->second[9]; - rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH); - } - break; - } - // sum rates - double rate = rate_H + rate_H2O + rate_OH; - n.UU.val = rate; - // # affinity_factor m ^ 2 / mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - // # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - // 10 affinity = get(-99, 1) # retrieve number from memory - // 20 - // 30 REM # specific area m2 / mol, surface roughness - // 40 sp_area = get(-99, 2) : roughness = get(-99, 3) - // 50 - // 60 REM # temperature factor, gas constant - // 70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R - // 80 - // 90 REM # rate by H + - // 100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) - // 110 rate_H = 10 ^ (lgk_H - e_H * dT_R) * ACT("H+") ^ nH - // 120 - // 130 REM # rate by hydrolysis - // 140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) - // 150 rate_H2O = 10 ^ (lgk_H2O - e_H2O * dT_R) - // 160 - // 170 REM # rate by OH - - // 180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) - // 190 rate_OH = 10 ^ (lgk_OH - e_OH * dT_R) * ACT("H+") ^ nOH - // 200 - // 210 rate = rate_H + rate_H2O + rate_OH - // 220 area = sp_area * M0 * (M / M0) ^ 0.67 - // 230 - // 240 rate = area * roughness * rate * affinity - // 250 SAVE rate * TIME - // -end - } - break; - case tokrate_svd: - { - require(toklp, LINK); - char* min_name = strexpr(LINK); - require(tokrp, LINK); - if (parse_all) { - PhreeqcPtr->PHRQ_free(min_name); - n.UU.val = 1; - break; - } - std::string min_string = min_name; - PhreeqcPtr->PHRQ_free(min_name); - Utilities::str_tolower(min_string); - std::map >::const_iterator it = PhreeqcPtr->rate_parameters_svd.find(min_string); - if (it == PhreeqcPtr->rate_parameters_svd.end()) - { - std::ostringstream oss; - oss << "SVD rate parameters not found for " << min_name << "\n"; - snerr(oss.str().c_str()); - } - if (it->second.size() != 31) - { - std::ostringstream oss; - oss << "RATE_SVD requires 31 rate parameters, " << it->second.size() << " were found for " << min_name << "\n"; - snerr(oss.str().c_str()); - } - - // temperature factor, gas constant - double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 281.0; - double e_H = it->second[0]; - double e_H2O = it->second[1]; - double e_CO2 = it->second[2]; - double e_OA = it->second[3]; - double e_OH = it->second[4]; - - double BC = PhreeqcPtr->activity("Na+") + PhreeqcPtr->activity("K+") + - PhreeqcPtr->activity("Mg+2") + PhreeqcPtr->activity("Ca+2"); - double aAl = PhreeqcPtr->activity("Al+3"); - double aSi = PhreeqcPtr->activity("H4SiO4") + PhreeqcPtr->activity("SiO2"); - double R = PhreeqcPtr->total("Organicmatter"); - // rate by H + - double pkH = it->second[5]; - double nH = it->second[6]; - double yAl = it->second[7]; - double CAl = it->second[8]; - double xBC = it->second[9]; - double CBC = it->second[10]; - double pk_H = pkH - 3.0 + e_H * dif_temp; - CAl *= 1e-6; - CBC *= 1e-6; - double rate_H = pow(10.0, -pk_H) * pow(PhreeqcPtr->activity("H+"), nH) / - (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC)); - // rate by hydrolysis - double pkH2O = it->second[11]; - yAl = it->second[12]; - CAl = it->second[13]; - xBC = it->second[14]; - CBC = it->second[15]; - double zSi = it->second[16]; - double CSi = it->second[17]; - CAl *= 1e-6; - CBC *= 1e-6; - CSi *= 1e-6; - double pk_H2O = pkH2O - 3.0 + e_H2O * dif_temp; - double rate_H2O = pow(10.0, -pk_H2O) / (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi)); - // rate by CO2 - double pKCO2 = it->second[18]; - double nCO2 = it->second[19]; - double pk_CO2 = pKCO2 - 3.0 + e_CO2 * dif_temp; - double rate_CO2 = pow(10.0, -pk_CO2) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), nCO2); - // rate by Organic Acids - double pkOrg = it->second[20]; - double nOrg = it->second[21]; - double COrg = it->second[22]; - COrg *= 1e-6; - double pk_Org = pkOrg - 3.0 + e_OA * dif_temp; - double rate_Org = pow(10.0, -pkOrg) * pow(R / (1 + R / COrg), nOrg); - // rate by OH- - double pkOH = it->second[23]; - double wOH = it->second[24]; - yAl = it->second[25]; - CAl = it->second[26]; - xBC = it->second[27]; - CBC = it->second[28]; - zSi = it->second[29]; - CSi = it->second[30]; - CAl *= 1e-6; - CBC *= 1e-6; - CSi *= 1e-6; - double pk_OH = pkOH - 3.0 + e_OH * dif_temp; - double rate_OH = pow(10.0, -pk_OH) * pow(PhreeqcPtr->activity("OH-"), wOH) / - (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi)); - // sum rates - double rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH; - n.UU.val = rate; - // Sverdrup_rate - // # in KINETICS, define 34 parms: - // # affinity m ^ 2 / mol roughness, temperature_factors(TABLE 4) : e_H e_H2O e_CO2 e_OA e_OH, \ - //# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi - // 10 affinity = get(-99, 1) - // 20 - // 30 REM # specific area m2 / mol, surface roughness - // 40 sp_area = get(-99, 2) : roughness = get(-99, 3) - // 50 - // 60 REM # temperature factors - // 70 dif_temp = 1 / TK - 1 / 281 - // 80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) - // 90 - // 100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") - // 110 aAl = act("Al+3") - // 120 aSi = act("H4SiO4") - // 130 R = tot("OrganicMatter") - // 140 - // 150 REM # rate by H + - // 160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) - // 170 pk_H = pkH - 3 + e_H * dif_temp - // 180 CAl = CAl * 1e-6 - // 190 CBC = CBC * 1e-6 - // 200 rate_H = 10 ^ -pk_H * ACT("H+") ^ nH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC) - // 210 - // 220 REM # rate by hydrolysis - // 230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) - // 240 CAl = CAl * 1e-6 - // 250 CBC = CBC * 1e-6 - // 260 CSi = CSi * 1e-6 - // 270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp - // 280 rate_H2O = 10 ^ -pk_H2O / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi) - // 290 - // 300 REM # rate by CO2 - // 310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) - // 320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp - // 330 rate_CO2 = 10 ^ -pk_CO2 * SR("CO2(g)") ^ nCO2 - // 340 - // 350 REM # rate by Organic Acids - // 360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) - // 370 COrg = COrg * 1e-6 - // 380 pk_Org = pkOrg - 3 + e_OA * dif_temp - // 390 rate_Org = 10 ^ -pk_Org * (R / (1 + R / COrg)) ^ nOrg - // 400 - // 410 REM # rate by OH - - // 420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) - // 430 CAl = CAl * 1e-6 - // 440 CBC = CBC * 1e-6 - // 450 CSi = CSi * 1e-6 - // 460 pk_OH = pkOH - 3 + e_OH * dif_temp - // 470 rate_OH = 10 ^ -pk_OH * ACT("OH-") ^ wOH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)# : print rate_OH - // 480 - // 490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH - // 500 area = sp_area * M0 * (M / M0) ^ 0.67 - // 510 - // 520 rate = roughness * area * rate * affinity - // 530 SAVE rate * TIME - // - end - } - break; - - case tokrate_hermanska: - { - require(toklp, LINK); - char* min_name = strexpr(LINK); - require(tokrp, LINK); - if (parse_all) { - PhreeqcPtr->PHRQ_free(min_name); - n.UU.val = 1; - break; - } - std::string min_string = min_name; - PhreeqcPtr->PHRQ_free(min_name); - Utilities::str_tolower(min_string); - std::map >::const_iterator it = PhreeqcPtr->rate_parameters_hermanska.find(min_string); - if (it == PhreeqcPtr->rate_parameters_hermanska.end()) - { - std::ostringstream oss; - oss << "Hermanska rate parameters not found for " << min_name << "\n"; - snerr(oss.str().c_str()); - } - if (it->second.size() != 11) - { - std::ostringstream oss; - oss << "RATE_HERMANSKA requires 11 rate parameters, " << it->second.size() << " were found for " << min_name << "\n"; - snerr(oss.str().c_str()); - } - // gas constant * Tk, act("H+") - double RT = 8.314e-3 * PhreeqcPtr->tk_x; - double aH = PhreeqcPtr->activity("H+"); - - // rate by H+ - double lgk_H = it->second[0]; - double Aa = it->second[1]; - double e_H = it->second[2]; - double nH = it->second[3]; - double rate_H = Aa * exp(-e_H / RT) * pow(aH, nH); - - // rate by hydrolysis - double rate_H2O = 0.0, lgk_H2O = it->second[4]; - if (lgk_H2O) - { - double Ab = it->second[5]; - double e_H2O = it->second[6]; - rate_H2O = Ab * exp(-e_H2O / RT); - } - - // rate by OH- - // 180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) - // 190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH - double rate_OH = 0.0, lgk_OH = it->second[7]; - if (lgk_OH) - { - double Ac = it->second[8]; - double e_OH = it->second[9]; - double nOH = it->second[10]; - rate_OH = Ac * exp(-e_OH / RT) * pow(aH, nOH); - } - // sum rates - double rate = rate_H + rate_H2O + rate_OH; - n.UU.val = rate; - -// Hermanska_rate -// # in KINETICS, define 14 parms: -// # parms affinity m ^ 2 / mol roughness, (TABLE 2) : (acid)logk25 Aa Ea na(neutral)logk25 Ab Eb(basic)logk25 Ac Ec nc -//# (Note that logk25 values are not used, they were transformed to A's.) -// 10 affinity = get(-99, 1) # retrieve number from memory -// 20 -// 30 REM # specific area m2 / mol, surface roughness -// 40 sp_area = get(-99, 2) : roughness = get(-99, 3) -// 50 -// 60 REM # gas constant * Tk, act("H+") -// 70 RT = 8.314e-3 * TK : aH = act("H+") -// 80 -// 90 REM # rate by H + -// 100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) -// 110 rate_H = Aa * exp(-e_H / RT) * aH ^ nH -// 120 -// 130 REM # rate by hydrolysis -// 140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) -// 150 rate_H2O = Ab * exp(-e_H2O / RT) -// 160 -// 170 REM # rate by OH - -// 180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) -// 190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH -// 200 -// 210 rate = rate_H + rate_H2O + rate_OH -// 220 area = sp_area * M0 * (M / M0) ^ 0.67 -// 230 -// 240 rate = area * roughness * rate * affinity -// 250 SAVE rate * TIME -// - end - - } - break; - - case tokmeang: - { - require(toklp, LINK); - char* min_name = strexpr(LINK); - require(tokrp, LINK); - if (parse_all) { - PhreeqcPtr->PHRQ_free(min_name); - n.UU.val = 1; - break; - } - std::string min_string = min_name; - PhreeqcPtr->PHRQ_free(min_name); - Utilities::str_tolower(min_string); - std::map::const_iterator it = PhreeqcPtr->mean_gammas.find(min_string); - if (it == PhreeqcPtr->mean_gammas.end() || it->second.size() == 0) - { - std::ostringstream oss; - oss << "No definition in MEAN_GAMMAS found for " << min_name << "\n"; - snerr(oss.str().c_str()); - } - - double mg = 1.0; - double sum = 0.0; - cxxNameDouble::const_iterator it_nd = it->second.begin(); - for (; it_nd != it->second.end(); it_nd++) - { - double g = PhreeqcPtr->activity_coefficient(it_nd->first.c_str()); - mg *= pow(g, it_nd->second); - sum += it_nd->second; - } - mg = pow(mg, 1.0 / sum); - n.UU.val = mg; - } - break; - case tokpercent_error: - { - n.UU.val = (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x; - } - break; - - case tokphase_formula: - case tokphase_formula_: - { - require(toklp, LINK); - std::string phase_name(stringfactor(STR1, LINK)); - varrec* elts_varrec = NULL, * coef_varrec = NULL; - cxxNameDouble stoichiometry; - /* - * Parse arguments - */ - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - /* phase_formula("calcite", count, elt, coef) */ - /* return formula */ - /*int c; */ - /* struct varrec *count_varrec, *names_varrec, *types_varrec, *moles_varrec; */ - /* struct varrec *count_varrec, *elt_varrec, *coef_varrec; */ - /* return number of species */ - LINK->t = LINK->t->next; - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) - snerr(": Cannot find count variable"); - - /* return number of names of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - elts_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) - snerr(": Cannot find element string variable"); - - /* return coefficients of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - coef_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) - snerr(": Cannot find coefficient variable"); - LINK->t = LINK->t->next; - arg_num = 4; - } - else - { - arg_num = 1; - } - require(tokrp, LINK); - - if (arg_num > 1) - { - free_dim_stringvar(elts_varrec); - PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); - coef_varrec->UU.U0.arr = NULL; - } - /* - * Call subroutine - */ - std::string form = PhreeqcPtr->phase_formula(phase_name, stoichiometry); - - // put formula as return value - n.stringval = true; - n.UU.sval = PhreeqcPtr->string_duplicate(form.c_str()); - - /* - * fill in varrec structure - */ - - if (arg_num > 1) - { - size_t count = stoichiometry.size(); - *count_varrec->UU.U0.val = (LDBLE)count; - /* - * malloc space - */ - elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*)); - if (elts_varrec->UU.U1.sarr == NULL) - PhreeqcPtr->malloc_error(); - coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); - if (coef_varrec->UU.U0.arr == NULL) - PhreeqcPtr->malloc_error(); - - // first position not used - elts_varrec->UU.U1.sarr[0] = NULL; - coef_varrec->UU.U0.arr[0] = 0; - - // set dims for Basic array - for (i = 0; i < maxdims; i++) - { - elts_varrec->dims[i] = 0; - coef_varrec->dims[i] = 0; - } - // set dims for first dimension and number of dims - elts_varrec->dims[0] = (long)(count + 1); - coef_varrec->dims[0] = (long)(count + 1); - elts_varrec->numdims = 1; - coef_varrec->numdims = 1; - - // fill in arrays - i = 1; - for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++) - { - elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str()); - coef_varrec->UU.U0.arr[i] = it->second; - i++; - } - - } - } - break; - - case tokphase_vm: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->phase_vm(str); - } - break; - - case tokpot_v: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->use.Get_solution_ptr()->Get_potV(); - } - break; - - case tokpr_p: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->pr_pressure(stringfactor(STR1, LINK)); - } - break; - - case tokpr_phi: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->pr_phi(stringfactor(STR1, LINK)); - } - break; - - case tokpressure: - { - n.UU.val = PhreeqcPtr->pressure(); - } - break; - - case tokqbrn: - { - n.UU.val = PhreeqcPtr->QBrn; - } - break; - - case tokrho: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_dens(); - } - break; - - case tokrho_0: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->rho_0; - } - break; - - case tokrtrim: - { - n.stringval = true; - require(toklp, LINK); - string1 = stringfactor(STR1, LINK); - require(tokrp, LINK); - trim_right(STR1); - n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str()); - } - break; - - case tokrxn: - { - if (PhreeqcPtr->state == REACTION || - PhreeqcPtr->state == ADVECTION || - PhreeqcPtr->state == TRANSPORT) - { - n.UU.val = PhreeqcPtr->step_x; - } - else - { - n.UU.val = 0.0; - } - } - break; - - case toks_s: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_ss_comp(str); - } - break; - - case toksc: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_SC(); - } - break; - - case toksetdiff_c: - { - double d, d_v_d = 0; - - require(toklp, LINK); - - const char* str = stringfactor(STR1, LINK); - require(tokcomma, LINK); - - d = realexpr(LINK); - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - d_v_d = realexpr(LINK); - } - require(tokrp, LINK); - - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d, d_v_d); - } - break; - - case toksi: - { - const char* str = stringfactor(STR1, LINK); - if (parse_all) - { - n.UU.val = 1; - } - else - { - PhreeqcPtr->saturation_index(str, &l_dummy, &n.UU.val); - } - } - break; - - case toksim_no: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->simulation; - } - break; - - case toksim_time: - { - if (!PhreeqcPtr->use.Get_kinetics_in()) - { - if (PhreeqcPtr->state == PHAST) - { - n.UU.val = PhreeqcPtr->rate_sim_time; - } - else if (PhreeqcPtr->state == TRANSPORT) - { - n.UU.val = PhreeqcPtr->transport_step * PhreeqcPtr->timest; - } - else if (PhreeqcPtr->state == ADVECTION) - { - if (PhreeqcPtr->advection_kin_time_defined == TRUE) - { - n.UU.val = PhreeqcPtr->advection_step * PhreeqcPtr->advection_kin_time; - } - else - { - n.UU.val = PhreeqcPtr->advection_step; - } - } - else - { - n.UU.val = 0; - } - } - else - { - n.UU.val = PhreeqcPtr->rate_sim_time; - } - } - break; - - case toksoln_vol: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_solution_volume(); - } - break; - - case tokspecies_formula: - case tokspecies_formula_: - { - require(toklp, LINK); - std::string species_name(stringfactor(STR1, LINK)); - varrec* elts_varrec = NULL, * coef_varrec = NULL; - cxxNameDouble stoichiometry; - /* - * Parse arguments - */ - require(tokcomma, LINK); - - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) - snerr(": Cannot find count variable"); - - /* return number of names of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - elts_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) - snerr(": Cannot find element string variable"); - - /* return coefficients of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - coef_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) - snerr(": Cannot find coefficient variable"); - LINK->t = LINK->t->next; - - require(tokrp, LINK); - - free_dim_stringvar(elts_varrec); - PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); - coef_varrec->UU.U0.arr = NULL; - /* - * Call subroutine - */ - std::string type = PhreeqcPtr->species_formula(species_name, stoichiometry); - - // put type as return value - n.stringval = true; - n.UU.sval = PhreeqcPtr->string_duplicate(type.c_str()); - - /* - * fill in varrec structure - */ - - size_t count = stoichiometry.size(); - *count_varrec->UU.U0.val = (LDBLE)count; - /* - * malloc space - */ - elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*)); - if (elts_varrec->UU.U1.sarr == NULL) - { - PhreeqcPtr->malloc_error(); + } + + // first position not used + names_varrec->UU.U1.sarr[0] = NULL; + moles_varrec->UU.U0.arr[0] = 0; + + // set dims for Basic array + for (i = 0; i < maxdims; i++) { + names_varrec->dims[i] = 0; + moles_varrec->dims[i] = 0; + } + // set dims for first dimension and number of dims + names_varrec->dims[0] = (long)(count + 1); + moles_varrec->dims[0] = (long)(count + 1); + names_varrec->numdims = 1; + moles_varrec->numdims = 1; + + // fill in arrays + i = 1; + std::vector> sort_comp = + composition.sort_second(); + size_t j; + for (j = 0; j != sort_comp.size(); j++) { + names_varrec->UU.U1.sarr[i] = + PhreeqcPtr->string_duplicate(sort_comp[j].first.c_str()); + moles_varrec->UU.U0.arr[i] = sort_comp[j].second; + i++; + } + } + } break; + + case toklk_named: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_n(str); + } break; + + case toklk_phase: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_p(str); + } break; + + case toklk_species: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_logk_s(str); + } break; + + case toklm: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->log_molality(str); + } break; + + case tokltrim: { + n.stringval = true; + require(toklp, LINK); + string1 = stringfactor(STR1, LINK); + require(tokrp, LINK); + trim_left(STR1); + n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str()); + } break; + + case tokm: { + n.UU.val = PhreeqcPtr->rate_m; + } break; + + case tokm0: { + n.UU.val = PhreeqcPtr->rate_m0; + } break; + + case tokmisc1: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_misc1(str); + } break; + + case tokmisc2: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_misc2(str); + } break; + + case tokmol: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->molality(str); + } break; + + case tokmu: { + n.UU.val = PhreeqcPtr->mu_x; + } break; + + case tokno_newline_: { + n.stringval = true; + PhreeqcPtr->Set_output_newline(false); + this->skip_punch = true; + } break; + + case tokosmotic: { + if (PhreeqcPtr->pitzer_model == TRUE || PhreeqcPtr->sit_model == TRUE) { + n.UU.val = PhreeqcPtr->COSMOT; + } else { + n.UU.val = 0.0; + } + } break; + + case tokpad_: + case tokpad: { + char *str; + n.stringval = true; + require(toklp, LINK); + str = strexpr(LINK); + require(tokcomma, LINK); + i = intexpr(LINK); + require(tokrp, LINK); + n.UU.sval = PhreeqcPtr->string_pad(str, i); + PhreeqcPtr->PHRQ_free(str); + } break; + + case tokparm: { + i_rate = intfactor(LINK); + if (parse_all) { + n.UU.val = 1; + } else { + if (i_rate > PhreeqcPtr->count_rate_p || i_rate == 0) { + errormsg("Parameter subscript out of range."); + } + n.UU.val = PhreeqcPtr->rate_p[(size_t)i_rate - 1]; + } + } break; + + case tokrate_pk: { + require(toklp, LINK); + char *min_name = strexpr(LINK); + require(tokrp, LINK); + if (parse_all) { + PhreeqcPtr->PHRQ_free(min_name); + n.UU.val = 1; + break; + } + std::string min_string = min_name; + PhreeqcPtr->PHRQ_free(min_name); + Utilities::str_tolower(min_string); + std::map>::const_iterator it = + PhreeqcPtr->rate_parameters_pk.find(min_string); + if (it == PhreeqcPtr->rate_parameters_pk.end()) { + std::ostringstream oss; + oss << "PK rate parameters not found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + // if (it->second.size() != 8) + //{ + // std::ostringstream oss; + // oss << "RATE_PK requires 8 rate parameters, " << it->second.size() << " + //were found for " << min_name << "\n"; snerr(oss.str().c_str()); + // } + // temperature factor, gas constant + double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 298.15; + double dT_R = dif_temp / (2.303 * 8.314e-3); + int Table = 0; + double rate_H = 0.0, rate_H2O = 0.0, rate_OH = 0.0; + double lgk_H = -30.0, lgk_H2O = -30.0, lgk_OH = -30.0; + if (it->second.size() > 8) + Table = (int)it->second.back(); + + switch (Table) { + case 0: + if (it->second.size() != 8) { + std::ostringstream oss; + oss << "Expected 8 rate parameters, " << it->second.size() + << " were found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + break; + case 33: + if (it->second.size() != 9) { + std::ostringstream oss; + oss << "Expected 8 rate parameters for table 33 mineral. " + << it->second.size() - 1 << " were found for " << min_name << ".\n"; + snerr(oss.str().c_str()); + } + break; + case 35: + if (it->second.size() != 11) { + std::ostringstream oss; + oss << "Expected 10 rate parameters for table 35 mineral. " + << it->second.size() - 1 << " were found for " << min_name << ".\n"; + snerr(oss.str().c_str()); + } + break; + default: { + std::ostringstream oss; + oss << "Unknown table value " << Table << " for " << min_name << "."; + snerr(oss.str().c_str()); + } break; + } + switch (Table) { + case 0: + // rate by H+ + if ((lgk_H = it->second[0]) > -30) { + double e_H = it->second[1]; + double nH = it->second[2]; + rate_H = + pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH); + } + // rate by hydrolysis + if ((lgk_H2O = it->second[3]) > -30) { + double e_H2O = it->second[4]; + rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R); + } + // rate by OH- + if ((lgk_OH = it->second[5]) > -30) { + double e_OH = it->second[6]; + double n_OH = it->second[7]; + rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * + pow(PhreeqcPtr->activity("H+"), n_OH); + } + break; + case 33: + // rate by H+ + if ((lgk_H = it->second[0]) > -30) { + double e_H = it->second[1]; + double nH = it->second[2]; + rate_H = + pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH); + } + // rate by hydrolysis + if ((lgk_H2O = it->second[3]) > -30) { + double e_H2O = it->second[4]; + rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R); + } + // rate by P_CO2 + if ((lgk_OH = it->second[5]) > -30) { + double e_OH = it->second[6]; + double n_PCO2 = it->second[7]; + rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * + pow(PhreeqcPtr->saturation_ratio("CO2(g)"), n_PCO2); + } + break; + case 35: + // rate by H+ and Fe+3 + if ((lgk_H = it->second[0]) > -30) { + double e_H = it->second[1]; + double nH = it->second[2]; + double nFe = it->second[3]; + rate_H = pow(10.0, lgk_H - e_H * dT_R) * + pow(PhreeqcPtr->activity("H+"), nH) * + pow(PhreeqcPtr->activity("Fe+3"), nFe); + } + // rate by hydrolysis and O2 + if ((lgk_H2O = it->second[4]) > -30) { + double e_H2O = it->second[5]; + double n_O2 = it->second[6]; + rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R) * + pow(PhreeqcPtr->activity("O2"), n_O2); + } + // rate by OH- + if ((lgk_OH = it->second[7]) > -30) { + double e_OH = it->second[8]; + double n_OH = it->second[9]; + rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * + pow(PhreeqcPtr->activity("H+"), n_OH); + } + break; + } + // sum rates + double rate = rate_H + rate_H2O + rate_OH; + n.UU.val = rate; + // # affinity_factor m ^ 2 / mol roughness, lgkH e_H nH, lgkH2O e_H2O, + //lgkOH e_OH nOH # parm number 1 2 3, 4 5 6, 7 8, 9 + //10 11 10 affinity = get(-99, 1) # retrieve number from memory 20 30 REM + //# specific area m2 / mol, surface roughness 40 sp_area = get(-99, 2) : + //roughness = get(-99, 3) 50 60 REM # temperature factor, gas constant 70 + //dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R + // 80 + // 90 REM # rate by H + + // 100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) + // 110 rate_H = 10 ^ (lgk_H - e_H * dT_R) * ACT("H+") ^ nH + // 120 + // 130 REM # rate by hydrolysis + // 140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) + // 150 rate_H2O = 10 ^ (lgk_H2O - e_H2O * dT_R) + // 160 + // 170 REM # rate by OH - + // 180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, + //11) 190 rate_OH = 10 ^ (lgk_OH - e_OH * dT_R) * ACT("H+") ^ nOH 200 210 + //rate = rate_H + rate_H2O + rate_OH 220 area = sp_area * M0 * (M / M0) ^ + //0.67 230 240 rate = area * roughness * rate * affinity 250 SAVE rate * + //TIME -end + } break; + case tokrate_svd: { + require(toklp, LINK); + char *min_name = strexpr(LINK); + require(tokrp, LINK); + if (parse_all) { + PhreeqcPtr->PHRQ_free(min_name); + n.UU.val = 1; + break; + } + std::string min_string = min_name; + PhreeqcPtr->PHRQ_free(min_name); + Utilities::str_tolower(min_string); + std::map>::const_iterator it = + PhreeqcPtr->rate_parameters_svd.find(min_string); + if (it == PhreeqcPtr->rate_parameters_svd.end()) { + std::ostringstream oss; + oss << "SVD rate parameters not found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + if (it->second.size() != 31) { + std::ostringstream oss; + oss << "RATE_SVD requires 31 rate parameters, " << it->second.size() + << " were found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + + // temperature factor, gas constant + double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 281.0; + double e_H = it->second[0]; + double e_H2O = it->second[1]; + double e_CO2 = it->second[2]; + double e_OA = it->second[3]; + double e_OH = it->second[4]; + + double BC = PhreeqcPtr->activity("Na+") + PhreeqcPtr->activity("K+") + + PhreeqcPtr->activity("Mg+2") + PhreeqcPtr->activity("Ca+2"); + double aAl = PhreeqcPtr->activity("Al+3"); + double aSi = PhreeqcPtr->activity("H4SiO4") + PhreeqcPtr->activity("SiO2"); + double R = PhreeqcPtr->total("Organicmatter"); + // rate by H + + double pkH = it->second[5]; + double nH = it->second[6]; + double yAl = it->second[7]; + double CAl = it->second[8]; + double xBC = it->second[9]; + double CBC = it->second[10]; + double pk_H = pkH - 3.0 + e_H * dif_temp; + CAl *= 1e-6; + CBC *= 1e-6; + double rate_H = pow(10.0, -pk_H) * pow(PhreeqcPtr->activity("H+"), nH) / + (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC)); + // rate by hydrolysis + double pkH2O = it->second[11]; + yAl = it->second[12]; + CAl = it->second[13]; + xBC = it->second[14]; + CBC = it->second[15]; + double zSi = it->second[16]; + double CSi = it->second[17]; + CAl *= 1e-6; + CBC *= 1e-6; + CSi *= 1e-6; + double pk_H2O = pkH2O - 3.0 + e_H2O * dif_temp; + double rate_H2O = pow(10.0, -pk_H2O) / + (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * + pow(1.0 + aSi / CSi, zSi)); + // rate by CO2 + double pKCO2 = it->second[18]; + double nCO2 = it->second[19]; + double pk_CO2 = pKCO2 - 3.0 + e_CO2 * dif_temp; + double rate_CO2 = + pow(10.0, -pk_CO2) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), nCO2); + // rate by Organic Acids + double pkOrg = it->second[20]; + double nOrg = it->second[21]; + double COrg = it->second[22]; + COrg *= 1e-6; + double pk_Org = pkOrg - 3.0 + e_OA * dif_temp; + double rate_Org = pow(10.0, -pkOrg) * pow(R / (1 + R / COrg), nOrg); + // rate by OH- + double pkOH = it->second[23]; + double wOH = it->second[24]; + yAl = it->second[25]; + CAl = it->second[26]; + xBC = it->second[27]; + CBC = it->second[28]; + zSi = it->second[29]; + CSi = it->second[30]; + CAl *= 1e-6; + CBC *= 1e-6; + CSi *= 1e-6; + double pk_OH = pkOH - 3.0 + e_OH * dif_temp; + double rate_OH = pow(10.0, -pk_OH) * pow(PhreeqcPtr->activity("OH-"), wOH) / + (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * + pow(1.0 + aSi / CSi, zSi)); + // sum rates + double rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH; + n.UU.val = rate; + // Sverdrup_rate + // # in KINETICS, define 34 parms: + // # affinity m ^ 2 / mol roughness, temperature_factors(TABLE 4) + //: e_H e_H2O e_CO2 e_OA e_OH, \ # (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O + // yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl + // xBC CBC zSi CSi 10 affinity = get(-99, 1) 20 30 REM # specific area m2 + /// mol, surface roughness 40 sp_area = get(-99, 2) : roughness = get(-99, + //3) 50 60 REM # temperature factors 70 dif_temp = 1 / TK - 1 / 281 80 e_H + //= get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = + //get(-99, 7) : e_OH = get(-99, 8) 90 100 BC = ACT("Na+") + ACT("K+") + + //ACT("Mg+2") + ACT("Ca+2") 110 aAl = act("Al+3") 120 aSi = act("H4SiO4") + // 130 R = tot("OrganicMatter") + // 140 + // 150 REM # rate by H + + // 160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : + //CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) 170 pk_H = + //pkH - 3 + e_H * dif_temp 180 CAl = CAl * 1e-6 190 CBC = CBC * 1e-6 200 + //rate_H = 10 ^ -pk_H * ACT("H+") ^ nH / ((1 + aAl / CAl) ^ yAl * (1 + BC / + //CBC) ^ xBC) 210 220 REM # rate by hydrolysis 230 pkH2O = get(-99, 15) : + //yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = + //get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) 240 CAl = CAl * + //1e-6 250 CBC = CBC * 1e-6 260 CSi = CSi * 1e-6 270 pk_H2O = pkH2O - 3 + + //e_H2O * dif_temp 280 rate_H2O = 10 ^ -pk_H2O / ((1 + aAl / CAl) ^ yAl * (1 + //+ BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi) 290 300 REM # rate by CO2 310 + //pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) 320 pk_CO2 = pkCO2 - 3 + e_CO2 + //* dif_temp 330 rate_CO2 = 10 ^ -pk_CO2 * SR("CO2(g)") ^ nCO2 340 350 REM # + //rate by Organic Acids 360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : + //COrg = get(-99, 26) 370 COrg = COrg * 1e-6 380 pk_Org = pkOrg - 3 + e_OA * + //dif_temp 390 rate_Org = 10 ^ -pk_Org * (R / (1 + R / COrg)) ^ nOrg 400 410 + //REM # rate by OH - 420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = + //get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, + //32) : zSi = get(-99, 33) : CSi = get(-99, 34) 430 CAl = CAl * 1e-6 440 CBC + //= CBC * 1e-6 450 CSi = CSi * 1e-6 460 pk_OH = pkOH - 3 + e_OH * dif_temp + // 470 rate_OH = 10 ^ -pk_OH * ACT("OH-") ^ wOH / ((1 + aAl / CAl) + //^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)# : print rate_OH + // 480 + // 490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH + // 500 area = sp_area * M0 * (M / M0) ^ 0.67 + // 510 + // 520 rate = roughness * area * rate * affinity + // 530 SAVE rate * TIME + // - end + } break; + + case tokrate_hermanska: { + require(toklp, LINK); + char *min_name = strexpr(LINK); + require(tokrp, LINK); + if (parse_all) { + PhreeqcPtr->PHRQ_free(min_name); + n.UU.val = 1; + break; + } + std::string min_string = min_name; + PhreeqcPtr->PHRQ_free(min_name); + Utilities::str_tolower(min_string); + std::map>::const_iterator it = + PhreeqcPtr->rate_parameters_hermanska.find(min_string); + if (it == PhreeqcPtr->rate_parameters_hermanska.end()) { + std::ostringstream oss; + oss << "Hermanska rate parameters not found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + if (it->second.size() != 11) { + std::ostringstream oss; + oss << "RATE_HERMANSKA requires 11 rate parameters, " << it->second.size() + << " were found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + // gas constant * Tk, act("H+") + double RT = 8.314e-3 * PhreeqcPtr->tk_x; + double aH = PhreeqcPtr->activity("H+"); + + // rate by H+ + double lgk_H = it->second[0]; + double Aa = it->second[1]; + double e_H = it->second[2]; + double nH = it->second[3]; + double rate_H = Aa * exp(-e_H / RT) * pow(aH, nH); + + // rate by hydrolysis + double rate_H2O = 0.0, lgk_H2O = it->second[4]; + if (lgk_H2O) { + double Ab = it->second[5]; + double e_H2O = it->second[6]; + rate_H2O = Ab * exp(-e_H2O / RT); + } + + // rate by OH- + // 180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : + //nOH = get(-99, 14) 190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH + double rate_OH = 0.0, lgk_OH = it->second[7]; + if (lgk_OH) { + double Ac = it->second[8]; + double e_OH = it->second[9]; + double nOH = it->second[10]; + rate_OH = Ac * exp(-e_OH / RT) * pow(aH, nOH); + } + // sum rates + double rate = rate_H + rate_H2O + rate_OH; + n.UU.val = rate; + + // Hermanska_rate + // # in KINETICS, define 14 parms: + // # parms affinity m ^ 2 / mol roughness, (TABLE 2) : (acid)logk25 + //Aa Ea na(neutral)logk25 Ab Eb(basic)logk25 Ac Ec nc # (Note that logk25 + // values are not used, they were transformed to A's.) 10 affinity = + //get(-99, 1) # retrieve number from memory 20 30 REM # specific area m2 / + //mol, surface roughness 40 sp_area = get(-99, 2) : roughness = get(-99, 3) + // 50 + // 60 REM # gas constant * Tk, act("H+") + // 70 RT = 8.314e-3 * TK : aH = act("H+") + // 80 + // 90 REM # rate by H + + // 100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = + //get(-99, 7) 110 rate_H = Aa * exp(-e_H / RT) * aH ^ nH 120 130 REM # rate + //by hydrolysis 140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = + //get(-99, 10) 150 rate_H2O = Ab * exp(-e_H2O / RT) 160 170 REM # rate by OH + //- 180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : + //nOH = get(-99, 14) 190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH 200 210 + //rate = rate_H + rate_H2O + rate_OH 220 area = sp_area * M0 * (M / M0) ^ + //0.67 230 240 rate = area * roughness * rate * affinity 250 SAVE rate * + //TIME + // - end + + } break; + + case tokmeang: { + require(toklp, LINK); + char *min_name = strexpr(LINK); + require(tokrp, LINK); + if (parse_all) { + PhreeqcPtr->PHRQ_free(min_name); + n.UU.val = 1; + break; + } + std::string min_string = min_name; + PhreeqcPtr->PHRQ_free(min_name); + Utilities::str_tolower(min_string); + std::map::const_iterator it = + PhreeqcPtr->mean_gammas.find(min_string); + if (it == PhreeqcPtr->mean_gammas.end() || it->second.size() == 0) { + std::ostringstream oss; + oss << "No definition in MEAN_GAMMAS found for " << min_name << "\n"; + snerr(oss.str().c_str()); + } + + double mg = 1.0; + double sum = 0.0; + cxxNameDouble::const_iterator it_nd = it->second.begin(); + for (; it_nd != it->second.end(); it_nd++) { + double g = PhreeqcPtr->activity_coefficient(it_nd->first.c_str()); + mg *= pow(g, it_nd->second); + sum += it_nd->second; + } + mg = pow(mg, 1.0 / sum); + n.UU.val = mg; + } break; + case tokpercent_error: { + n.UU.val = + (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x; + } break; + + case tokphase_formula: + case tokphase_formula_: { + require(toklp, LINK); + std::string phase_name(stringfactor(STR1, LINK)); + varrec *elts_varrec = NULL, *coef_varrec = NULL; + cxxNameDouble stoichiometry; + /* + * Parse arguments + */ + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + /* phase_formula("calcite", count, elt, coef) */ + /* return formula */ + /*int c; */ + /* struct varrec *count_varrec, *names_varrec, *types_varrec, + * *moles_varrec; */ + /* struct varrec *count_varrec, *elt_varrec, *coef_varrec; */ + /* return number of species */ + LINK->t = LINK->t->next; + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find count variable"); + + /* return number of names of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + elts_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) + snerr(": Cannot find element string variable"); + + /* return coefficients of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + coef_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) + snerr(": Cannot find coefficient variable"); + LINK->t = LINK->t->next; + arg_num = 4; + } else { + arg_num = 1; + } + require(tokrp, LINK); + + if (arg_num > 1) { + free_dim_stringvar(elts_varrec); + PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); + coef_varrec->UU.U0.arr = NULL; + } + /* + * Call subroutine + */ + std::string form = PhreeqcPtr->phase_formula(phase_name, stoichiometry); + + // put formula as return value + n.stringval = true; + n.UU.sval = PhreeqcPtr->string_duplicate(form.c_str()); + + /* + * fill in varrec structure + */ + + if (arg_num > 1) { + size_t count = stoichiometry.size(); + *count_varrec->UU.U0.val = (LDBLE)count; + /* + * malloc space + */ + elts_varrec->UU.U1.sarr = + (char **)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *)); + if (elts_varrec->UU.U1.sarr == NULL) + PhreeqcPtr->malloc_error(); + coef_varrec->UU.U0.arr = + (LDBLE *)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); + if (coef_varrec->UU.U0.arr == NULL) + PhreeqcPtr->malloc_error(); + + // first position not used + elts_varrec->UU.U1.sarr[0] = NULL; + coef_varrec->UU.U0.arr[0] = 0; + + // set dims for Basic array + for (i = 0; i < maxdims; i++) { + elts_varrec->dims[i] = 0; + coef_varrec->dims[i] = 0; + } + // set dims for first dimension and number of dims + elts_varrec->dims[0] = (long)(count + 1); + coef_varrec->dims[0] = (long)(count + 1); + elts_varrec->numdims = 1; + coef_varrec->numdims = 1; + + // fill in arrays + i = 1; + for (cxxNameDouble::iterator it = stoichiometry.begin(); + it != stoichiometry.end(); it++) { + elts_varrec->UU.U1.sarr[i] = + PhreeqcPtr->string_duplicate((it->first).c_str()); + coef_varrec->UU.U0.arr[i] = it->second; + i++; + } + } + } break; + + case tokphase_vm: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->phase_vm(str); + } break; + + case tokpot_v: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->use.Get_solution_ptr()->Get_potV(); + } break; + + case tokpr_p: { + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->pr_pressure(stringfactor(STR1, LINK)); + } break; + + case tokpr_phi: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->pr_phi(stringfactor(STR1, LINK)); + } break; + + case tokpressure: { + n.UU.val = PhreeqcPtr->pressure(); + } break; + + case tokqbrn: { + n.UU.val = PhreeqcPtr->QBrn; + } break; + + case tokrho: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_dens(); + } break; + + case tokrho_0: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->rho_0; + } break; + + case tokrtrim: { + n.stringval = true; + require(toklp, LINK); + string1 = stringfactor(STR1, LINK); + require(tokrp, LINK); + trim_right(STR1); + n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str()); + } break; + + case tokrxn: { + if (PhreeqcPtr->state == REACTION || PhreeqcPtr->state == ADVECTION || + PhreeqcPtr->state == TRANSPORT) { + n.UU.val = PhreeqcPtr->step_x; + } else { + n.UU.val = 0.0; + } + } break; + + case toks_s: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->find_ss_comp(str); + } break; + + case toksc: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_SC(); + } break; + + case toksetdiff_c: { + double d, d_v_d = 0; + + require(toklp, LINK); + + const char *str = stringfactor(STR1, LINK); + require(tokcomma, LINK); + + d = realexpr(LINK); + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + d_v_d = realexpr(LINK); + } + require(tokrp, LINK); + + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d, d_v_d); + } break; + + case toksi: { + const char *str = stringfactor(STR1, LINK); + if (parse_all) { + n.UU.val = 1; + } else { + PhreeqcPtr->saturation_index(str, &l_dummy, &n.UU.val); + } + } break; + + case toksim_no: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->simulation; + } break; + + case toksim_time: { + if (!PhreeqcPtr->use.Get_kinetics_in()) { + if (PhreeqcPtr->state == PHAST) { + n.UU.val = PhreeqcPtr->rate_sim_time; + } else if (PhreeqcPtr->state == TRANSPORT) { + n.UU.val = PhreeqcPtr->transport_step * PhreeqcPtr->timest; + } else if (PhreeqcPtr->state == ADVECTION) { + if (PhreeqcPtr->advection_kin_time_defined == TRUE) { + n.UU.val = + PhreeqcPtr->advection_step * PhreeqcPtr->advection_kin_time; + } else { + n.UU.val = PhreeqcPtr->advection_step; + } + } else { + n.UU.val = 0; + } + } else { + n.UU.val = PhreeqcPtr->rate_sim_time; + } + } break; + + case toksoln_vol: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_solution_volume(); + } break; + + case tokspecies_formula: + case tokspecies_formula_: { + require(toklp, LINK); + std::string species_name(stringfactor(STR1, LINK)); + varrec *elts_varrec = NULL, *coef_varrec = NULL; + cxxNameDouble stoichiometry; + /* + * Parse arguments + */ + require(tokcomma, LINK); + + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find count variable"); + + /* return number of names of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + elts_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) + snerr(": Cannot find element string variable"); + + /* return coefficients of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + coef_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) + snerr(": Cannot find coefficient variable"); + LINK->t = LINK->t->next; + + require(tokrp, LINK); + + free_dim_stringvar(elts_varrec); + PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); + coef_varrec->UU.U0.arr = NULL; + /* + * Call subroutine + */ + std::string type = PhreeqcPtr->species_formula(species_name, stoichiometry); + + // put type as return value + n.stringval = true; + n.UU.sval = PhreeqcPtr->string_duplicate(type.c_str()); + + /* + * fill in varrec structure + */ + + size_t count = stoichiometry.size(); + *count_varrec->UU.U0.val = (LDBLE)count; + /* + * malloc space + */ + elts_varrec->UU.U1.sarr = + (char **)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *)); + if (elts_varrec->UU.U1.sarr == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); - if (coef_varrec->UU.U0.arr == NULL) - { - PhreeqcPtr->malloc_error(); + } + coef_varrec->UU.U0.arr = + (LDBLE *)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); + if (coef_varrec->UU.U0.arr == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } + } - // first position not used - elts_varrec->UU.U1.sarr[0] = NULL; - coef_varrec->UU.U0.arr[0] = 0; + // first position not used + elts_varrec->UU.U1.sarr[0] = NULL; + coef_varrec->UU.U0.arr[0] = 0; - // set dims for Basic array - for (i = 0; i < maxdims; i++) - { - elts_varrec->dims[i] = 0; - coef_varrec->dims[i] = 0; - } - // set dims for first dimension and number of dims - elts_varrec->dims[0] = (long)(count + 1); - coef_varrec->dims[0] = (long)(count + 1); - elts_varrec->numdims = 1; - coef_varrec->numdims = 1; + // set dims for Basic array + for (i = 0; i < maxdims; i++) { + elts_varrec->dims[i] = 0; + coef_varrec->dims[i] = 0; + } + // set dims for first dimension and number of dims + elts_varrec->dims[0] = (long)(count + 1); + coef_varrec->dims[0] = (long)(count + 1); + elts_varrec->numdims = 1; + coef_varrec->numdims = 1; - // fill in arrays - i = 1; - for (cxxNameDouble::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++) - { - elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str()); - coef_varrec->UU.U0.arr[i] = it->second; - i++; - } - } - break; + // fill in arrays + i = 1; + for (cxxNameDouble::iterator it = stoichiometry.begin(); + it != stoichiometry.end(); it++) { + elts_varrec->UU.U1.sarr[i] = + PhreeqcPtr->string_duplicate((it->first).c_str()); + coef_varrec->UU.U0.arr[i] = it->second; + i++; + } + } break; - case tokphase_equation: - case tokphase_equation_: - { - require(toklp, LINK); - std::string phase_name(stringfactor(STR1, LINK)); - varrec* elts_varrec = NULL, * coef_varrec = NULL; - std::vector > stoichiometry; - /* - * Parse arguments - */ - require(tokcomma, LINK); + case tokphase_equation: + case tokphase_equation_: { + require(toklp, LINK); + std::string phase_name(stringfactor(STR1, LINK)); + varrec *elts_varrec = NULL, *coef_varrec = NULL; + std::vector> stoichiometry; + /* + * Parse arguments + */ + require(tokcomma, LINK); - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) - snerr(": Cannot find count variable"); + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find count variable"); - /* return number of names of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - elts_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) - snerr(": Cannot find species string variable"); + /* return number of names of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + elts_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) + snerr(": Cannot find species string variable"); - /* return coefficients of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - coef_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) - snerr(": Cannot find coefficient variable"); - LINK->t = LINK->t->next; + /* return coefficients of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + coef_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) + snerr(": Cannot find coefficient variable"); + LINK->t = LINK->t->next; - require(tokrp, LINK); + require(tokrp, LINK); - free_dim_stringvar(elts_varrec); - PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); - coef_varrec->UU.U0.arr = NULL; - /* - * Call subroutine - */ - std::string eq = PhreeqcPtr->phase_equation(phase_name, stoichiometry); + free_dim_stringvar(elts_varrec); + PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); + coef_varrec->UU.U0.arr = NULL; + /* + * Call subroutine + */ + std::string eq = PhreeqcPtr->phase_equation(phase_name, stoichiometry); - // put type as return value - n.stringval = true; - n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str()); + // put type as return value + n.stringval = true; + n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str()); - /* - * fill in varrec structure - */ + /* + * fill in varrec structure + */ - size_t count = stoichiometry.size(); - *count_varrec->UU.U0.val = (LDBLE)count; - /* - * malloc space - */ - elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*)); - if (elts_varrec->UU.U1.sarr == NULL) - { - PhreeqcPtr->malloc_error(); + size_t count = stoichiometry.size(); + *count_varrec->UU.U0.val = (LDBLE)count; + /* + * malloc space + */ + elts_varrec->UU.U1.sarr = + (char **)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *)); + if (elts_varrec->UU.U1.sarr == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); - if (coef_varrec->UU.U0.arr == NULL) - { - PhreeqcPtr->malloc_error(); + } + coef_varrec->UU.U0.arr = + (LDBLE *)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); + if (coef_varrec->UU.U0.arr == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } + } - // first position not used - elts_varrec->UU.U1.sarr[0] = NULL; - coef_varrec->UU.U0.arr[0] = 0; + // first position not used + elts_varrec->UU.U1.sarr[0] = NULL; + coef_varrec->UU.U0.arr[0] = 0; - // set dims for Basic array - for (i = 0; i < maxdims; i++) - { - elts_varrec->dims[i] = 0; - coef_varrec->dims[i] = 0; - } - // set dims for first dimension and number of dims - elts_varrec->dims[0] = (long)(count + 1); - coef_varrec->dims[0] = (long)(count + 1); - elts_varrec->numdims = 1; - coef_varrec->numdims = 1; + // set dims for Basic array + for (i = 0; i < maxdims; i++) { + elts_varrec->dims[i] = 0; + coef_varrec->dims[i] = 0; + } + // set dims for first dimension and number of dims + elts_varrec->dims[0] = (long)(count + 1); + coef_varrec->dims[0] = (long)(count + 1); + elts_varrec->numdims = 1; + coef_varrec->numdims = 1; - // fill in arrays - i = 1; - for (std::vector >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++) - { - elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str()); - coef_varrec->UU.U0.arr[i] = it->second; - i++; - } - } - break; + // fill in arrays + i = 1; + for (std::vector>::iterator it = + stoichiometry.begin(); + it != stoichiometry.end(); it++) { + elts_varrec->UU.U1.sarr[i] = + PhreeqcPtr->string_duplicate((it->first).c_str()); + coef_varrec->UU.U0.arr[i] = it->second; + i++; + } + } break; - case tokspecies_equation: - case tokspecies_equation_: - { - require(toklp, LINK); - std::string species_name(stringfactor(STR1, LINK)); - varrec* elts_varrec = NULL, * coef_varrec = NULL; - std::vector > stoichiometry; - /* - * Parse arguments - */ - require(tokcomma, LINK); + case tokspecies_equation: + case tokspecies_equation_: { + require(toklp, LINK); + std::string species_name(stringfactor(STR1, LINK)); + varrec *elts_varrec = NULL, *coef_varrec = NULL; + std::vector> stoichiometry; + /* + * Parse arguments + */ + require(tokcomma, LINK); - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) - snerr(": Cannot find count variable"); + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || count_varrec->stringvar != 0) + snerr(": Cannot find count variable"); - /* return number of names of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - elts_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) - snerr(": Cannot find species string variable"); + /* return number of names of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + elts_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1) + snerr(": Cannot find species string variable"); - /* return coefficients of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - coef_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) - snerr(": Cannot find coefficient variable"); - LINK->t = LINK->t->next; + /* return coefficients of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + coef_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0) + snerr(": Cannot find coefficient variable"); + LINK->t = LINK->t->next; - require(tokrp, LINK); + require(tokrp, LINK); - free_dim_stringvar(elts_varrec); - PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); - coef_varrec->UU.U0.arr = NULL; - /* - * Call subroutine - */ - std::string eq = PhreeqcPtr->species_equation(species_name, stoichiometry); + free_dim_stringvar(elts_varrec); + PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr); + coef_varrec->UU.U0.arr = NULL; + /* + * Call subroutine + */ + std::string eq = PhreeqcPtr->species_equation(species_name, stoichiometry); - // put type as return value - n.stringval = true; - n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str()); + // put type as return value + n.stringval = true; + n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str()); - /* - * fill in varrec structure - */ + /* + * fill in varrec structure + */ - size_t count = stoichiometry.size(); - *count_varrec->UU.U0.val = (LDBLE)count; - /* - * malloc space - */ - elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*)); - if (elts_varrec->UU.U1.sarr == NULL) - { - PhreeqcPtr->malloc_error(); + size_t count = stoichiometry.size(); + *count_varrec->UU.U0.val = (LDBLE)count; + /* + * malloc space + */ + elts_varrec->UU.U1.sarr = + (char **)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char *)); + if (elts_varrec->UU.U1.sarr == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); - if (coef_varrec->UU.U0.arr == NULL) - { - PhreeqcPtr->malloc_error(); + } + coef_varrec->UU.U0.arr = + (LDBLE *)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE)); + if (coef_varrec->UU.U0.arr == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } + } - // first position not used - elts_varrec->UU.U1.sarr[0] = NULL; - coef_varrec->UU.U0.arr[0] = 0; + // first position not used + elts_varrec->UU.U1.sarr[0] = NULL; + coef_varrec->UU.U0.arr[0] = 0; - // set dims for Basic array - for (i = 0; i < maxdims; i++) - { - elts_varrec->dims[i] = 0; - coef_varrec->dims[i] = 0; - } - // set dims for first dimension and number of dims - elts_varrec->dims[0] = (long)(count + 1); - coef_varrec->dims[0] = (long)(count + 1); - elts_varrec->numdims = 1; - coef_varrec->numdims = 1; + // set dims for Basic array + for (i = 0; i < maxdims; i++) { + elts_varrec->dims[i] = 0; + coef_varrec->dims[i] = 0; + } + // set dims for first dimension and number of dims + elts_varrec->dims[0] = (long)(count + 1); + coef_varrec->dims[0] = (long)(count + 1); + elts_varrec->numdims = 1; + coef_varrec->numdims = 1; - // fill in arrays - i = 1; - for (std::vector >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++) - { - elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str()); - coef_varrec->UU.U0.arr[i] = it->second; - i++; - } - } - break; + // fill in arrays + i = 1; + for (std::vector>::iterator it = + stoichiometry.begin(); + it != stoichiometry.end(); it++) { + elts_varrec->UU.U1.sarr[i] = + PhreeqcPtr->string_duplicate((it->first).c_str()); + coef_varrec->UU.U0.arr[i] = it->second; + i++; + } + } break; - case toksr: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->saturation_ratio(str); - } - break; + case toksr: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->saturation_ratio(str); + } break; - case tokstep_no: - { - if (PhreeqcPtr->state == PHAST) - { - n.UU.val = 0; - } - else if (PhreeqcPtr->state == TRANSPORT) - { - n.UU.val = PhreeqcPtr->transport_step; - } - else if (PhreeqcPtr->state == ADVECTION) - { - n.UU.val = PhreeqcPtr->advection_step; - } - else if (PhreeqcPtr->state == REACTION) - { - n.UU.val = PhreeqcPtr->reaction_step; - } - else - { - n.UU.val = 0; - } - } - break; + case tokstep_no: { + if (PhreeqcPtr->state == PHAST) { + n.UU.val = 0; + } else if (PhreeqcPtr->state == TRANSPORT) { + n.UU.val = PhreeqcPtr->transport_step; + } else if (PhreeqcPtr->state == ADVECTION) { + n.UU.val = PhreeqcPtr->advection_step; + } else if (PhreeqcPtr->state == REACTION) { + n.UU.val = PhreeqcPtr->reaction_step; + } else { + n.UU.val = 0; + } + } break; - case tokstr_e_: - { - // left parenthesis - require(toklp, LINK); + case tokstr_e_: { + // left parenthesis + require(toklp, LINK); - // set number - LDBLE nmbr; - nmbr = realexpr(LINK); + // set number + LDBLE nmbr; + nmbr = realexpr(LINK); - // set total length - require(tokcomma, LINK); - int length = (int)realexpr(LINK); + // set total length + require(tokcomma, LINK); + int length = (int)realexpr(LINK); - // set total length - require(tokcomma, LINK); - int width = (int)realexpr(LINK); + // set total length + require(tokcomma, LINK); + int width = (int)realexpr(LINK); - // right parenthesis - require(tokrp, LINK); + // right parenthesis + require(tokrp, LINK); - // Make work space - int max_length = length < 256 ? 256 : length; - char* token = (char*)PhreeqcPtr->PHRQ_calloc((max_length + 1), sizeof(char)); - if (token == NULL) PhreeqcPtr->malloc_error(); + // Make work space + int max_length = length < 256 ? 256 : length; + char *token = + (char *)PhreeqcPtr->PHRQ_calloc((max_length + 1), sizeof(char)); + if (token == NULL) + PhreeqcPtr->malloc_error(); - std::string std_num; - { - snprintf(token, max_length, "%*.*e", length, width, nmbr); - std_num = token; - } + std::string std_num; + { + snprintf(token, max_length, "%*.*e", length, width, nmbr); + std_num = token; + } - // set function value - n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(std_num.size() + 2, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - strcpy(n.UU.sval, std_num.c_str()); - n.stringval = true; + // set function value + n.UU.sval = + (char *)PhreeqcPtr->PHRQ_calloc(std_num.size() + 2, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + strcpy(n.UU.sval, std_num.c_str()); + n.stringval = true; - // free work space - PhreeqcPtr->free_check_null(token); - } - break; + // free work space + PhreeqcPtr->free_check_null(token); + } break; - case tokstr_f_: - { - // left parenthesis - require(toklp, LINK); + case tokstr_f_: { + // left parenthesis + require(toklp, LINK); - // set number - LDBLE nmbr; - nmbr = realexpr(LINK); + // set number + LDBLE nmbr; + nmbr = realexpr(LINK); - // set total length - require(tokcomma, LINK); - int length = (int)realexpr(LINK); + // set total length + require(tokcomma, LINK); + int length = (int)realexpr(LINK); - // set total length - require(tokcomma, LINK); - int width = (int)realexpr(LINK); + // set total length + require(tokcomma, LINK); + int width = (int)realexpr(LINK); - // right parenthesis - require(tokrp, LINK); + // right parenthesis + require(tokrp, LINK); - // Make work space - int max_length = length < 256 ? 256 : length; - char* token = (char*)PhreeqcPtr->PHRQ_calloc((max_length + 1), sizeof(char)); - if (token == NULL) PhreeqcPtr->malloc_error(); + // Make work space + int max_length = length < 256 ? 256 : length; + char *token = + (char *)PhreeqcPtr->PHRQ_calloc((max_length + 1), sizeof(char)); + if (token == NULL) + PhreeqcPtr->malloc_error(); - std::string std_num; - { - snprintf(token, max_length, "%*.*f", length, width, nmbr); - std_num = token; - } + std::string std_num; + { + snprintf(token, max_length, "%*.*f", length, width, nmbr); + std_num = token; + } - // set function value - n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(std_num.size() + 2, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - strcpy(n.UU.sval, std_num.c_str()); - n.stringval = true; + // set function value + n.UU.sval = + (char *)PhreeqcPtr->PHRQ_calloc(std_num.size() + 2, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + strcpy(n.UU.sval, std_num.c_str()); + n.stringval = true; - // free work space - PhreeqcPtr->free_check_null(token); - } - break; + // free work space + PhreeqcPtr->free_check_null(token); + } break; - case toksum_gas: - { - require(toklp, LINK); - mytemplate = stringfactor(STR1, LINK); - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - elt_name = stringfactor(STR2, LINK); - } - else - { - elt_name = NULL; - } - require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sum_match_gases(mytemplate, elt_name); - } - break; + case toksum_gas: { + require(toklp, LINK); + mytemplate = stringfactor(STR1, LINK); + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + elt_name = stringfactor(STR2, LINK); + } else { + elt_name = NULL; + } + require(tokrp, LINK); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->sum_match_gases(mytemplate, elt_name); + } break; - case toksum_s_s: - { - require(toklp, LINK); - mytemplate = stringfactor(STR1, LINK); - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - elt_name = stringfactor(STR2, LINK); - } - else - { - elt_name = NULL; - } - require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sum_match_ss(mytemplate, elt_name); - } - break; + case toksum_s_s: { + require(toklp, LINK); + mytemplate = stringfactor(STR1, LINK); + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + elt_name = stringfactor(STR2, LINK); + } else { + elt_name = NULL; + } + require(tokrp, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sum_match_ss(mytemplate, elt_name); + } break; - case toksum_species: - { - require(toklp, LINK); - mytemplate = stringfactor(STR1, LINK); - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - elt_name = stringfactor(STR2, LINK); - } - else - { - elt_name = NULL; - } - require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sum_match_species(mytemplate, elt_name); - } - break; + case toksum_species: { + require(toklp, LINK); + mytemplate = stringfactor(STR1, LINK); + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + elt_name = stringfactor(STR2, LINK); + } else { + elt_name = NULL; + } + require(tokrp, LINK); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->sum_match_species(mytemplate, elt_name); + } break; - case toksurf: - { - require(toklp, LINK); - elt_name = stringfactor(STR1, LINK); - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - surface_name = stringfactor(STR2, LINK); - } - else - { - surface_name = NULL; - } - require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->surf_total(elt_name, surface_name); - } - break; + case toksurf: { + require(toklp, LINK); + elt_name = stringfactor(STR1, LINK); + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + surface_name = stringfactor(STR2, LINK); + } else { + surface_name = NULL; + } + require(tokrp, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->surf_total(elt_name, surface_name); + } break; - case toksys: - { - int isort = 0; - require(toklp, LINK); - elt_name = stringfactor(STR1, LINK); - /* - * Parse arguments - */ - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - /* return number of species */ - LINK->t = LINK->t->next; - count_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || !count_varrec || count_varrec->stringvar != 0) - { - snerr(": can`t find variable"); + case toksys: { + int isort = 0; + require(toklp, LINK); + elt_name = stringfactor(STR1, LINK); + /* + * Parse arguments + */ + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + /* return number of species */ + LINK->t = LINK->t->next; + count_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || !count_varrec || + count_varrec->stringvar != 0) { + snerr(": can`t find variable"); #if !defined(R_SO) - exit(4); + exit(4); #endif - } + } - /* return number of names of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - names_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || !names_varrec || names_varrec->stringvar != 1) - { - snerr(": can`t find name of species"); + /* return number of names of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + names_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || !names_varrec || + names_varrec->stringvar != 1) { + snerr(": can`t find name of species"); #if !defined(R_SO) - exit(4); + exit(4); #endif - } + } - /* return number of types of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - types_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || types_varrec->stringvar != 1) - snerr(": can`t find type of species"); + /* return number of types of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + types_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || types_varrec->stringvar != 1) + snerr(": can`t find type of species"); - /* return number of moles of species */ - LINK->t = LINK->t->next; - require(tokcomma, LINK); - moles_varrec = LINK->t->UU.vp; - if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0) - snerr(": can`t find moles of species"); - LINK->t = LINK->t->next; - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - isort = intexpr(LINK); - arg_num = 5; - } - else - { - arg_num = 4; - } - } - else - { - arg_num = 1; - } - require(tokrp, LINK); + /* return number of moles of species */ + LINK->t = LINK->t->next; + require(tokcomma, LINK); + moles_varrec = LINK->t->UU.vp; + if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0) + snerr(": can`t find moles of species"); + LINK->t = LINK->t->next; + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + isort = intexpr(LINK); + arg_num = 5; + } else { + arg_num = 4; + } + } else { + arg_num = 1; + } + require(tokrp, LINK); - if (arg_num > 1) - { - free_dim_stringvar(names_varrec); - free_dim_stringvar(types_varrec); - PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr); - moles_varrec->UU.U0.arr = NULL; - } - /* - * Call subroutine - */ - /* - n.UU.val = system_total(elt_name, count_varrec->UU.U0.val, &(names_varrec->UU.U1.sarr), &(types_varrec->UU.U1.sarr), &(moles_varrec->UU.U0.arr)); - */ - if (parse_all) - { - PhreeqcPtr->sys_tot = 0; - //PhreeqcPtr->count_sys = 1000; - //int count_sys = PhreeqcPtr->count_sys; - size_t count_sys = 1000; - names_arg = (char**)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(char*)); - if (names_arg == NULL) - { - PhreeqcPtr->malloc_error(); + if (arg_num > 1) { + free_dim_stringvar(names_varrec); + free_dim_stringvar(types_varrec); + PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr); + moles_varrec->UU.U0.arr = NULL; + } + /* + * Call subroutine + */ + /* + n.UU.val = system_total(elt_name, count_varrec->UU.U0.val, + &(names_varrec->UU.U1.sarr), &(types_varrec->UU.U1.sarr), + &(moles_varrec->UU.U0.arr)); + */ + if (parse_all) { + PhreeqcPtr->sys_tot = 0; + // PhreeqcPtr->count_sys = 1000; + // int count_sys = PhreeqcPtr->count_sys; + size_t count_sys = 1000; + names_arg = (char **)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), + sizeof(char *)); + if (names_arg == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - types_arg = (char**)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(char*)); - if (types_arg == NULL) - { - PhreeqcPtr->malloc_error(); + } + types_arg = (char **)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), + sizeof(char *)); + if (types_arg == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - moles_arg = (LDBLE*)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(LDBLE)); - if (moles_arg == NULL) - { - PhreeqcPtr->malloc_error(); + } + moles_arg = (LDBLE *)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), + sizeof(LDBLE)); + if (moles_arg == NULL) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - names_arg[0] = NULL; - types_arg[0] = NULL; - moles_arg[0] = 0; - count_species = (LDBLE)count_sys; - n.UU.val = 0; - } - else - { - n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg), - &(types_arg), &(moles_arg), isort); - } + } + names_arg[0] = NULL; + types_arg[0] = NULL; + moles_arg[0] = 0; + count_species = (LDBLE)count_sys; + n.UU.val = 0; + } else { + n.UU.val = + PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg), + &(types_arg), &(moles_arg), isort); + } - /* - * fill in varrec structure - */ - if (arg_num > 1) - { - *count_varrec->UU.U0.val = count_species; - names_varrec->UU.U1.sarr = names_arg; - types_varrec->UU.U1.sarr = types_arg; - moles_varrec->UU.U0.arr = moles_arg; + /* + * fill in varrec structure + */ + if (arg_num > 1) { + *count_varrec->UU.U0.val = count_species; + names_varrec->UU.U1.sarr = names_arg; + types_varrec->UU.U1.sarr = types_arg; + moles_varrec->UU.U0.arr = moles_arg; - for (i = 0; i < maxdims; i++) - { - names_varrec->dims[i] = 0; - types_varrec->dims[i] = 0; - moles_varrec->dims[i] = 0; - } - names_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; - types_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; - moles_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; - names_varrec->numdims = 1; - types_varrec->numdims = 1; - moles_varrec->numdims = 1; - } - else - { - for (i = 0; i < count_species + 1; i++) - { - PhreeqcPtr->free_check_null(names_arg[i]); - PhreeqcPtr->free_check_null(types_arg[i]); - } - PhreeqcPtr->free_check_null(names_arg); - PhreeqcPtr->free_check_null(types_arg); - PhreeqcPtr->free_check_null(moles_arg); - } - } - break; + for (i = 0; i < maxdims; i++) { + names_varrec->dims[i] = 0; + types_varrec->dims[i] = 0; + moles_varrec->dims[i] = 0; + } + names_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; + types_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; + moles_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1; + names_varrec->numdims = 1; + types_varrec->numdims = 1; + moles_varrec->numdims = 1; + } else { + for (i = 0; i < count_species + 1; i++) { + PhreeqcPtr->free_check_null(names_arg[i]); + PhreeqcPtr->free_check_null(types_arg[i]); + } + PhreeqcPtr->free_check_null(names_arg); + PhreeqcPtr->free_check_null(types_arg); + PhreeqcPtr->free_check_null(moles_arg); + } + } break; - case tokt_sc: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_t_sc(str); - } - break; + case tokt_sc: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_t_sc(str); + } break; - case tokf_visc: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_f_visc(str); - } - break; + case tokf_visc: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->calc_f_visc(str); + } break; - case toktc: - { - n.UU.val = PhreeqcPtr->tc_x; - } - break; + case toktc: { + n.UU.val = PhreeqcPtr->tc_x; + } break; - case toktime: - { - n.UU.val = PhreeqcPtr->rate_time; - } - break; + case toktime: { + n.UU.val = PhreeqcPtr->rate_time; + } break; - case toktitle: - { - n.stringval = true; - if (strlen(PhreeqcPtr->last_title_x.c_str()) == 0) - { - PhreeqcPtr->last_title_x = " "; - } - n.UU.sval = PhreeqcPtr->string_duplicate(PhreeqcPtr->last_title_x.c_str()); - while (PhreeqcPtr->replace("\t", " ", n.UU.sval)); - } - break; + case toktitle: { + n.stringval = true; + if (strlen(PhreeqcPtr->last_title_x.c_str()) == 0) { + PhreeqcPtr->last_title_x = " "; + } + n.UU.sval = PhreeqcPtr->string_duplicate(PhreeqcPtr->last_title_x.c_str()); + while (PhreeqcPtr->replace("\t", " ", n.UU.sval)) + ; + } break; - case toktk: - { - n.UU.val = PhreeqcPtr->tc_x + 273.15; - } - break; + case toktk: { + n.UU.val = PhreeqcPtr->tc_x + 273.15; + } break; - case toktot: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total(str); - } - break; + case toktot: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total(str); + } break; - case toktotal_time: - { - if (!PhreeqcPtr->use.Get_kinetics_in()) - { - if (PhreeqcPtr->state == PHAST) - { - n.UU.val = PhreeqcPtr->rate_sim_time_end; - } - else if (PhreeqcPtr->state == TRANSPORT) - { - n.UU.val = PhreeqcPtr->initial_total_time + PhreeqcPtr->transport_step * PhreeqcPtr->timest; - } - else if (PhreeqcPtr->state == ADVECTION) - { - n.UU.val = - PhreeqcPtr->initial_total_time + PhreeqcPtr->advection_step * PhreeqcPtr->advection_kin_time; - } - else - { - n.UU.val = 0; - } - } - else - { - n.UU.val = PhreeqcPtr->initial_total_time + PhreeqcPtr->rate_sim_time; - } - } - break; + case toktotal_time: { + if (!PhreeqcPtr->use.Get_kinetics_in()) { + if (PhreeqcPtr->state == PHAST) { + n.UU.val = PhreeqcPtr->rate_sim_time_end; + } else if (PhreeqcPtr->state == TRANSPORT) { + n.UU.val = PhreeqcPtr->initial_total_time + + PhreeqcPtr->transport_step * PhreeqcPtr->timest; + } else if (PhreeqcPtr->state == ADVECTION) { + n.UU.val = PhreeqcPtr->initial_total_time + + PhreeqcPtr->advection_step * PhreeqcPtr->advection_kin_time; + } else { + n.UU.val = 0; + } + } else { + n.UU.val = PhreeqcPtr->initial_total_time + PhreeqcPtr->rate_sim_time; + } + } break; - case toktotmole: - case toktotmol: - case toktotmoles: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total_mole(str); - } - break; + case toktotmole: + case toktotmol: + case toktotmoles: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->total_mole(str); + } break; - case toktrim: - { - n.stringval = true; - require(toklp, LINK); - string1 = stringfactor(STR1, LINK); - require(tokrp, LINK); - STR1 = trim(STR1); - n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str()); - } - break; + case toktrim: { + n.stringval = true; + require(toklp, LINK); + string1 = stringfactor(STR1, LINK); + require(tokrp, LINK); + STR1 = trim(STR1); + n.UU.sval = PhreeqcPtr->string_duplicate(STR1.c_str()); + } break; - case tokviscos: - { - if (PhreeqcPtr->print_viscosity) - PhreeqcPtr->viscosity(nullptr); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos; - } - break; + case tokviscos: { + if (PhreeqcPtr->print_viscosity) + PhreeqcPtr->viscosity(nullptr); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos; + } break; - case tokviscos_0: - { - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos_0; - } - break; + case tokviscos_0: { + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos_0; + } break; - case tokvm: - { - const char* str = stringfactor(STR1, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->aqueous_vm(str); - } - break; - /* - * End of PHREEQC functions - */ - case toksa_declercq: // Undocumented function - { - double type, sa, d, m, m0, gfw; + case tokvm: { + const char *str = stringfactor(STR1, LINK); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->aqueous_vm(str); + } break; + /* + * End of PHREEQC functions + */ + case toksa_declercq: // Undocumented function + { + double type, sa, d, m, m0, gfw; - // left parenthesis - require(toklp, LINK); + // left parenthesis + require(toklp, LINK); - // first double arugument, type - type = realfactor(LINK); - require(tokcomma, LINK); + // first double arugument, type + type = realfactor(LINK); + require(tokcomma, LINK); - // second double arugument, Sa - sa = realfactor(LINK); - require(tokcomma, LINK); + // second double arugument, Sa + sa = realfactor(LINK); + require(tokcomma, LINK); - // third double arugument, Sa - d = realfactor(LINK); - require(tokcomma, LINK); + // third double arugument, Sa + d = realfactor(LINK); + require(tokcomma, LINK); - // fourth double arugument, m - m = realfactor(LINK); - require(tokcomma, LINK); + // fourth double arugument, m + m = realfactor(LINK); + require(tokcomma, LINK); - // fifth double arugument, m0 - m0 = realfactor(LINK); - require(tokcomma, LINK); + // fifth double arugument, m0 + m0 = realfactor(LINK); + require(tokcomma, LINK); - // sixth double arugument, gfw - gfw = realfactor(LINK); - require(tokrp, LINK); + // sixth double arugument, gfw + gfw = realfactor(LINK); + require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sa_declercq(type, sa, d, m, m0, gfw); - } - break; + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->sa_declercq(type, sa, d, m, m0, gfw); + } break; - case tokcallback: // PHAST function - { - double x1, x2; - char* str; + case tokcallback: // PHAST function + { + double x1, x2; + char *str; - // left parenthesis - require(toklp, LINK); + // left parenthesis + require(toklp, LINK); - // first double arugument - x1 = realfactor(LINK); - require(tokcomma, LINK); + // first double arugument + x1 = realfactor(LINK); + require(tokcomma, LINK); - // second double arugument - x2 = realfactor(LINK); - require(tokcomma, LINK); + // second double arugument + x2 = realfactor(LINK); + require(tokcomma, LINK); - // string arugument - str = strexpr(LINK); + // string arugument + str = strexpr(LINK); - require(tokrp, LINK); + require(tokrp, LINK); - // call callback Basic function + // call callback Basic function - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x2, str); - PhreeqcPtr->PHRQ_free(str); - } - break; + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x2, str); + PhreeqcPtr->PHRQ_free(str); + } break; - case tokcell_pore_volume: // PHAST function - case tokporevolume: - { - double x1 = (double)PhreeqcPtr->solution_number(); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_pore_volume"); - } - break; + case tokcell_pore_volume: // PHAST function + case tokporevolume: { + double x1 = (double)PhreeqcPtr->solution_number(); + n.UU.val = (parse_all) + ? 1 + : PhreeqcPtr->basic_callback(x1, x1, "cell_pore_volume"); + } break; - case tokcell_porosity: // PHAST function - { - double x1 = (double)PhreeqcPtr->solution_number(); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_porosity"); - } - break; + case tokcell_porosity: // PHAST function + { + double x1 = (double)PhreeqcPtr->solution_number(); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_porosity"); + } break; - case tokcell_saturation: // PHAST function - { - double x1 = (double)PhreeqcPtr->solution_number(); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_saturation"); - } - break; + case tokcell_saturation: // PHAST function + { + double x1 = (double)PhreeqcPtr->solution_number(); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_saturation"); + } break; - case tokcell_volume: // PHAST function - { - double x1 = (double)PhreeqcPtr->solution_number(); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_volume"); - } - break; + case tokcell_volume: // PHAST function + { + double x1 = (double)PhreeqcPtr->solution_number(); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "cell_volume"); + } break; - case toktransport_cell_no: // PHAST function - { - double x1 = (double)PhreeqcPtr->solution_number(); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "transport_cell_no"); - } - break; + case toktransport_cell_no: // PHAST function + { + double x1 = (double)PhreeqcPtr->solution_number(); + n.UU.val = (parse_all) + ? 1 + : PhreeqcPtr->basic_callback(x1, x1, "transport_cell_no"); + } break; - case tokvelocity_x: // PHAST function - { - double x1 = (double)PhreeqcPtr->solution_number(); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_x"); - } - break; + case tokvelocity_x: // PHAST function + { + double x1 = (double)PhreeqcPtr->solution_number(); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_x"); + } break; - case tokvelocity_y: // PHAST function - { - double x1 = (double)PhreeqcPtr->solution_number(); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_y"); - } - break; + case tokvelocity_y: // PHAST function + { + double x1 = (double)PhreeqcPtr->solution_number(); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_y"); + } break; - case tokvelocity_z: // PHAST function - { - double x1 = (double)PhreeqcPtr->solution_number(); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_z"); - } - break; + case tokvelocity_z: // PHAST function + { + double x1 = (double)PhreeqcPtr->solution_number(); + n.UU.val = + (parse_all) ? 1 : PhreeqcPtr->basic_callback(x1, x1, "velocity_z"); + } break; - case toklog10: - { - LDBLE t = realfactor(LINK); - { - n.UU.val = log10(t); - } - } - break; + case toklog10: { + LDBLE t = realfactor(LINK); + { n.UU.val = log10(t); } + } break; - case toksin: - { - n.UU.val = sin(realfactor(LINK)); - } - break; + case toksin: { + n.UU.val = sin(realfactor(LINK)); + } break; - case tokcos: - { - n.UU.val = cos(realfactor(LINK)); - } - break; + case tokcos: { + n.UU.val = cos(realfactor(LINK)); + } break; - case toktan: - { - n.UU.val = realfactor(LINK); - n.UU.val = sin(n.UU.val) / cos(n.UU.val); - } - break; + case toktan: { + n.UU.val = realfactor(LINK); + n.UU.val = sin(n.UU.val) / cos(n.UU.val); + } break; - case tokarctan: - { - n.UU.val = atan(realfactor(LINK)); - } - break; + case tokarctan: { + n.UU.val = atan(realfactor(LINK)); + } break; - case toklog: - { - n.UU.val = log(realfactor(LINK)); - } - break; + case toklog: { + n.UU.val = log(realfactor(LINK)); + } break; - case tokexp: - { - n.UU.val = exp(realfactor(LINK)); - } - break; + case tokexp: { + n.UU.val = exp(realfactor(LINK)); + } break; - case tokabs: - { - n.UU.val = fabs(realfactor(LINK)); - } - break; + case tokabs: { + n.UU.val = fabs(realfactor(LINK)); + } break; - case toksgn: - { - n.UU.val = realfactor(LINK); - n.UU.val = (double)(n.UU.val > 0) - (double)(n.UU.val < 0); - } - break; + case toksgn: { + n.UU.val = realfactor(LINK); + n.UU.val = (double)(n.UU.val > 0) - (double)(n.UU.val < 0); + } break; - case tokstr_: - n.stringval = true; - n.UU.sval = (char *) PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - numtostr(n.UU.sval, realfactor(LINK)); - break; - case tokval: - l_s = strfactor(LINK); - tok1 = LINK->t; - parse(l_s, &LINK->t); - tok = LINK->t; - if (tok == NULL) - n.UU.val = 0.0; - else - n = expr(LINK); - disposetokens(&tok); - LINK->t = tok1; - PhreeqcPtr->PHRQ_free(l_s); - break; + case tokstr_: + n.stringval = true; + n.UU.sval = (char *)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + numtostr(n.UU.sval, realfactor(LINK)); + break; + case tokval: + l_s = strfactor(LINK); + tok1 = LINK->t; + parse(l_s, &LINK->t); + tok = LINK->t; + if (tok == NULL) + n.UU.val = 0.0; + else + n = expr(LINK); + disposetokens(&tok); + LINK->t = tok1; + PhreeqcPtr->PHRQ_free(l_s); + break; - case tokchr_: - n.stringval = true; - n.UU.sval = (char *) PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); - if (n.UU.sval == NULL) - PhreeqcPtr->malloc_error(); - strcpy(n.UU.sval, " "); - n.UU.sval[0] = (char) intfactor(LINK); - break; + case tokchr_: + n.stringval = true; + n.UU.sval = (char *)PhreeqcPtr->PHRQ_calloc(256, sizeof(char)); + if (n.UU.sval == NULL) + PhreeqcPtr->malloc_error(); + strcpy(n.UU.sval, " "); + n.UU.sval[0] = (char)intfactor(LINK); + break; - case tokasc: - l_s = strfactor(LINK); - if (*l_s == '\0') - n.UU.val = 0.0; - else - n.UU.val = l_s[0]; - PhreeqcPtr->PHRQ_free(l_s); - break; + case tokasc: + l_s = strfactor(LINK); + if (*l_s == '\0') + n.UU.val = 0.0; + else + n.UU.val = l_s[0]; + PhreeqcPtr->PHRQ_free(l_s); + break; - case tokmid_: - n.stringval = true; - require(toklp, LINK); - n.UU.sval = strexpr(LINK); - require(tokcomma, LINK); - i = intexpr(LINK); - if (i < 1) - i = 1; - j = (int) strlen(n.UU.sval); - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - j = intexpr(LINK); - } - { - std::string str = n.UU.sval; - str = str.substr((size_t)i - 1, (size_t)j); - strcpy(n.UU.sval, str.c_str()); - } - require(tokrp, LINK); - break; - case toklen: - l_s = strfactor(LINK); - n.UU.val = (double) strlen(l_s); - PhreeqcPtr->PHRQ_free(l_s); - break; + case tokmid_: + n.stringval = true; + require(toklp, LINK); + n.UU.sval = strexpr(LINK); + require(tokcomma, LINK); + i = intexpr(LINK); + if (i < 1) + i = 1; + j = (int)strlen(n.UU.sval); + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + j = intexpr(LINK); + } + { + std::string str = n.UU.sval; + str = str.substr((size_t)i - 1, (size_t)j); + strcpy(n.UU.sval, str.c_str()); + } + require(tokrp, LINK); + break; + case toklen: + l_s = strfactor(LINK); + n.UU.val = (double)strlen(l_s); + PhreeqcPtr->PHRQ_free(l_s); + break; - case tokpeek: -/* p2c: basic.p, line 1029: Note: Range checking is OFF [216] */ - if (parse_all) - { - intfactor(LINK); - n.UU.val = 1.0; - } - else - { - trick.i = intfactor(LINK); - n.UU.val = *trick.c; - } -/* p2c: basic.p, line 1032: Note: Range checking is ON [216] */ - break; + case tokpeek: + /* p2c: basic.p, line 1029: Note: Range checking is OFF [216] */ + if (parse_all) { + intfactor(LINK); + n.UU.val = 1.0; + } else { + trick.i = intfactor(LINK); + n.UU.val = *trick.c; + } + /* p2c: basic.p, line 1032: Note: Range checking is ON [216] */ + break; - default: - snerr(": missing \" or ("); - break; - } - return n; + default: + snerr(": missing \" or ("); + break; + } + return n; } -valrec PBasic:: -upexpr(struct LOC_exec * LINK) -{ - valrec n, n2; +valrec PBasic::upexpr(struct LOC_exec *LINK) { + valrec n, n2; - n = factor(LINK); - while (LINK->t != NULL && LINK->t->kind == tokup) - { - if (n.stringval) - tmerr(": not a number before ^"); - LINK->t = LINK->t->next; - n2 = upexpr(LINK); - if (n2.stringval) - tmerr(": not a number after ^"); - if (n.UU.val >= 0) - { - if (n.UU.val > 0) - { - n.UU.val = exp(n2.UU.val * log(n.UU.val)); - } - continue; - } - if (n2.UU.val != (long) n2.UU.val) - { - tmerr(": negative number cannot be raised to a fractional power."); - } - else - { - n.UU.val = exp(n2.UU.val * log(-n.UU.val)); - if (((long) n2.UU.val) & 1) - n.UU.val = -n.UU.val; - } - } - return n; + n = factor(LINK); + while (LINK->t != NULL && LINK->t->kind == tokup) { + if (n.stringval) + tmerr(": not a number before ^"); + LINK->t = LINK->t->next; + n2 = upexpr(LINK); + if (n2.stringval) + tmerr(": not a number after ^"); + if (n.UU.val >= 0) { + if (n.UU.val > 0) { + n.UU.val = exp(n2.UU.val * log(n.UU.val)); + } + continue; + } + if (n2.UU.val != (long)n2.UU.val) { + tmerr(": negative number cannot be raised to a fractional power."); + } else { + n.UU.val = exp(n2.UU.val * log(-n.UU.val)); + if (((long)n2.UU.val) & 1) + n.UU.val = -n.UU.val; + } + } + return n; } -valrec PBasic:: -term(struct LOC_exec * LINK) -{ - valrec n, n2; +valrec PBasic::term(struct LOC_exec *LINK) { + valrec n, n2; - int k; + int k; - n = upexpr(LINK); - while (LINK->t != NULL && (unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & ((1L << ((long) toktimes)) | - (1L << ((long) tokdiv)) | (1L << - ((long) tokmod)))) != 0) - { - k = LINK->t->kind; - LINK->t = LINK->t->next; - n2 = upexpr(LINK); - if (n.stringval || n2.stringval) - tmerr(": found char, but need a number for * or /"); - if (k == tokmod) - { - /* n.UU.val = (long)floor(n.UU.val + 0.5) % (long)floor(n2.UU.val + 0.5); */ - if (n.UU.val != 0) - { - n.UU.val = - fabs(n.UU.val) / n.UU.val * fmod(fabs(n.UU.val) + - 1e-14, n2.UU.val); - } - else - { - n.UU.val = 0; - } -/* p2c: basic.p, line 1078: - * Note: Using % for possibly-negative arguments [317] */ - } - else if (k == toktimes) - n.UU.val *= n2.UU.val; - else if (n2.UU.val != 0) - { - n.UU.val /= n2.UU.val; - } - else - { - if (!parse_all) - { - char * error_string = PhreeqcPtr->sformatf( "Zero divide in BASIC line\n %ld %s.\nValue set to zero.", stmtline->num, stmtline->inbuf); - PhreeqcPtr->warning_msg(error_string); - } - n.UU.val = 0; - } - } - return n; + n = upexpr(LINK); + while (LINK->t != NULL && (unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toktimes)) | (1L << ((long)tokdiv)) | + (1L << ((long)tokmod)))) != 0) { + k = LINK->t->kind; + LINK->t = LINK->t->next; + n2 = upexpr(LINK); + if (n.stringval || n2.stringval) + tmerr(": found char, but need a number for * or /"); + if (k == tokmod) { + /* n.UU.val = (long)floor(n.UU.val + 0.5) % (long)floor(n2.UU.val + + * 0.5); */ + if (n.UU.val != 0) { + n.UU.val = + fabs(n.UU.val) / n.UU.val * fmod(fabs(n.UU.val) + 1e-14, n2.UU.val); + } else { + n.UU.val = 0; + } + /* p2c: basic.p, line 1078: + * Note: Using % for possibly-negative arguments [317] */ + } else if (k == toktimes) + n.UU.val *= n2.UU.val; + else if (n2.UU.val != 0) { + n.UU.val /= n2.UU.val; + } else { + if (!parse_all) { + char *error_string = PhreeqcPtr->sformatf( + "Zero divide in BASIC line\n %ld %s.\nValue set to zero.", + stmtline->num, stmtline->inbuf); + PhreeqcPtr->warning_msg(error_string); + } + n.UU.val = 0; + } + } + return n; } -valrec PBasic:: -sexpr(struct LOC_exec * LINK) -{ - valrec n, n2; +valrec PBasic::sexpr(struct LOC_exec *LINK) { + valrec n, n2; - int k, m; + int k, m; - n = term(LINK); - while (LINK->t != NULL && (unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) tokplus)) | (1L << ((long) tokminus)))) != 0) - { - k = LINK->t->kind; - LINK->t = LINK->t->next; - n2 = term(LINK); - if (n.stringval != n2.stringval) - tmerr(": found char, but need a number for + or - "); - if (k == tokplus) - { - if (n.stringval) - { - m = 1; - if (n.UU.sval) - { - m += (int) strlen(n.UU.sval); - } - if (n2.UU.sval) - { - m += (int) strlen(n2.UU.sval); - } - //m = (int) strlen(n.UU.sval) + (int) strlen(n2.UU.sval) + 1; - if (m < 256) - m = 256; + n = term(LINK); + while (LINK->t != NULL && (unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)tokplus)) | (1L << ((long)tokminus)))) != 0) { + k = LINK->t->kind; + LINK->t = LINK->t->next; + n2 = term(LINK); + if (n.stringval != n2.stringval) + tmerr(": found char, but need a number for + or - "); + if (k == tokplus) { + if (n.stringval) { + m = 1; + if (n.UU.sval) { + m += (int)strlen(n.UU.sval); + } + if (n2.UU.sval) { + m += (int)strlen(n2.UU.sval); + } + // m = (int) strlen(n.UU.sval) + (int) strlen(n2.UU.sval) + 1; + if (m < 256) + m = 256; - n.UU.sval = (char *) PhreeqcPtr->PHRQ_realloc(n.UU.sval, (size_t) m * sizeof(char)); - if (n.UU.sval == NULL) - { - PhreeqcPtr->malloc_error(); - } - else - { - if (n2.UU.sval) - { - strcat(n.UU.sval, n2.UU.sval); - PhreeqcPtr->PHRQ_free(n2.UU.sval); - } - } - } - else - n.UU.val += n2.UU.val; - } - else - { - if (n.stringval) - tmerr(": found char, but need a number for - "); - else - n.UU.val -= n2.UU.val; - } - } - return n; + n.UU.sval = (char *)PhreeqcPtr->PHRQ_realloc(n.UU.sval, + (size_t)m * sizeof(char)); + if (n.UU.sval == NULL) { + PhreeqcPtr->malloc_error(); + } else { + if (n2.UU.sval) { + strcat(n.UU.sval, n2.UU.sval); + PhreeqcPtr->PHRQ_free(n2.UU.sval); + } + } + } else + n.UU.val += n2.UU.val; + } else { + if (n.stringval) + tmerr(": found char, but need a number for - "); + else + n.UU.val -= n2.UU.val; + } + } + return n; } -valrec PBasic:: -relexpr(struct LOC_exec * LINK) -{ - valrec n, n2; +valrec PBasic::relexpr(struct LOC_exec *LINK) { + valrec n, n2; - bool f; - int k; + bool f; + int k; - n = sexpr(LINK); - while (LINK->t != NULL && (unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) tokne + 1)) - (1L << ((long) tokeq)))) != 0) - { - k = LINK->t->kind; - LINK->t = LINK->t->next; - n2 = sexpr(LINK); - if (n.stringval != n2.stringval) - tmerr(""); - if (n.stringval) - { - f = (bool) ((!strcmp(n.UU.sval, n2.UU.sval) - && (unsigned long) k < 32 - && ((1L << ((long) k)) & - ((1L << ((long) tokeq)) | - (1L << ((long) tokge)) | (1L << - ((long) tokle)))) - != 0) || (strcmp(n.UU.sval, n2.UU.sval) < 0 - && (unsigned long) k < 32 - && ((1L << ((long) k)) & - ((1L << ((long) toklt)) | - (1L << ((long) tokle)) | (1L << - ((long) - tokne)))) - != 0) - || (strcmp(n.UU.sval, n2.UU.sval) > 0 - && (unsigned long) k < 32 - && ((1L << ((long) k)) & - ((1L << ((long) tokgt)) | - (1L << ((long) tokge)) | (1L << - ((long) - tokne)))) != - 0)); - /* p2c: basic.p, line 2175: Note: - * Line breaker spent 0.0+1.00 seconds, 5000 tries on line 1518 [251] */ - PhreeqcPtr->PHRQ_free(n.UU.sval); - PhreeqcPtr->PHRQ_free(n2.UU.sval); - } - else - f = (bool) ((n.UU.val == n2.UU.val && (unsigned long) k < 32 && - ((1L << ((long) k)) & ((1L << ((long) tokeq)) | - (1L << ((long) tokge)) | - (1L << ((long) tokle)))) != - 0) || (n.UU.val < n2.UU.val - && (unsigned long) k < 32 - && ((1L << ((long) k)) & - ((1L << ((long) toklt)) | - (1L << ((long) tokle)) | (1L << - ((long) - tokne)))) - != 0) || (n.UU.val > n2.UU.val - && (unsigned long) k < 32 - && ((1L << ((long) k)) & - ((1L << ((long) tokgt)) | - (1L << ((long) tokge)) | (1L - << - ((long) tokne)))) != 0)); - /* p2c: basic.p, line 2175: Note: - * Line breaker spent 0.0+2.00 seconds, 5000 tries on line 1532 [251] */ - n.stringval = false; - n.UU.val = f; - } - return n; + n = sexpr(LINK); + while (LINK->t != NULL && (unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)tokne + 1)) - (1L << ((long)tokeq)))) != 0) { + k = LINK->t->kind; + LINK->t = LINK->t->next; + n2 = sexpr(LINK); + if (n.stringval != n2.stringval) + tmerr(""); + if (n.stringval) { + f = (bool)((!strcmp(n.UU.sval, n2.UU.sval) && (unsigned long)k < 32 && + ((1L << ((long)k)) & + ((1L << ((long)tokeq)) | (1L << ((long)tokge)) | + (1L << ((long)tokle)))) != 0) || + (strcmp(n.UU.sval, n2.UU.sval) < 0 && (unsigned long)k < 32 && + ((1L << ((long)k)) & + ((1L << ((long)toklt)) | (1L << ((long)tokle)) | + (1L << ((long)tokne)))) != 0) || + (strcmp(n.UU.sval, n2.UU.sval) > 0 && (unsigned long)k < 32 && + ((1L << ((long)k)) & + ((1L << ((long)tokgt)) | (1L << ((long)tokge)) | + (1L << ((long)tokne)))) != 0)); + /* p2c: basic.p, line 2175: Note: + * Line breaker spent 0.0+1.00 seconds, 5000 tries on line 1518 [251] */ + PhreeqcPtr->PHRQ_free(n.UU.sval); + PhreeqcPtr->PHRQ_free(n2.UU.sval); + } else + f = (bool)((n.UU.val == n2.UU.val && (unsigned long)k < 32 && + ((1L << ((long)k)) & + ((1L << ((long)tokeq)) | (1L << ((long)tokge)) | + (1L << ((long)tokle)))) != 0) || + (n.UU.val < n2.UU.val && (unsigned long)k < 32 && + ((1L << ((long)k)) & + ((1L << ((long)toklt)) | (1L << ((long)tokle)) | + (1L << ((long)tokne)))) != 0) || + (n.UU.val > n2.UU.val && (unsigned long)k < 32 && + ((1L << ((long)k)) & + ((1L << ((long)tokgt)) | (1L << ((long)tokge)) | + (1L << ((long)tokne)))) != 0)); + /* p2c: basic.p, line 2175: Note: + * Line breaker spent 0.0+2.00 seconds, 5000 tries on line 1532 [251] */ + n.stringval = false; + n.UU.val = f; + } + return n; } -valrec PBasic:: -andexpr(struct LOC_exec * LINK) -{ - valrec n, n2; +valrec PBasic::andexpr(struct LOC_exec *LINK) { + valrec n, n2; - n = relexpr(LINK); - while (LINK->t != NULL && LINK->t->kind == tokand) - { - LINK->t = LINK->t->next; - n2 = relexpr(LINK); - if (n.stringval || n2.stringval) - tmerr(""); - n.UU.val = ((long) n.UU.val) & ((long) n2.UU.val); - } - return n; + n = relexpr(LINK); + while (LINK->t != NULL && LINK->t->kind == tokand) { + LINK->t = LINK->t->next; + n2 = relexpr(LINK); + if (n.stringval || n2.stringval) + tmerr(""); + n.UU.val = ((long)n.UU.val) & ((long)n2.UU.val); + } + return n; } -valrec PBasic:: -expr(struct LOC_exec * LINK) -{ - valrec n, n2; +valrec PBasic::expr(struct LOC_exec *LINK) { + valrec n, n2; - int k; + int k; - n = andexpr(LINK); - while (LINK->t != NULL && (unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) tokor)) | (1L << ((long) tokxor)))) != 0) - { - k = LINK->t->kind; - LINK->t = LINK->t->next; - n2 = andexpr(LINK); - if (n.stringval || n2.stringval) - tmerr(""); - if (k == tokor) - n.UU.val = ((long) n.UU.val) | ((long) n2.UU.val); - else - n.UU.val = ((long) n.UU.val) ^ ((long) n2.UU.val); - } - return n; + n = andexpr(LINK); + while (LINK->t != NULL && (unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)tokor)) | (1L << ((long)tokxor)))) != 0) { + k = LINK->t->kind; + LINK->t = LINK->t->next; + n2 = andexpr(LINK); + if (n.stringval || n2.stringval) + tmerr(""); + if (k == tokor) + n.UU.val = ((long)n.UU.val) | ((long)n2.UU.val); + else + n.UU.val = ((long)n.UU.val) ^ ((long)n2.UU.val); + } + return n; } -void PBasic:: -checkextra(struct LOC_exec *LINK) -{ - if (LINK->t != NULL) - { - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_EXTRA; - } - errormsg("Extra information on line"); - } +void PBasic::checkextra(struct LOC_exec *LINK) { + if (LINK->t != NULL) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_EXTRA; + } + errormsg("Extra information on line"); + } } -bool PBasic:: -iseos(struct LOC_exec *LINK) -{ - return ((bool) (LINK->t == NULL || LINK->t->kind == (long) tokelse || - LINK->t->kind == (long) tokcolon)); +bool PBasic::iseos(struct LOC_exec *LINK) { + return ((bool)(LINK->t == NULL || LINK->t->kind == (long)tokelse || + LINK->t->kind == (long)tokcolon)); } -void PBasic:: -skiptoeos(struct LOC_exec *LINK) -{ - while (!iseos(LINK)) - LINK->t = LINK->t->next; +void PBasic::skiptoeos(struct LOC_exec *LINK) { + while (!iseos(LINK)) + LINK->t = LINK->t->next; } -linerec * PBasic:: -findline(long n) -{ - linerec *l; +linerec *PBasic::findline(long n) { + linerec *l; - l = linebase; - while (l != NULL && l->num != n) - l = l->next; - return l; + l = linebase; + while (l != NULL && l->num != n) + l = l->next; + return l; } -linerec * PBasic:: -mustfindline(long n) -{ - linerec *l; +linerec *PBasic::mustfindline(long n) { + linerec *l; - l = findline(n); - if (phreeqci_gui) - { - if (parse_whole_program) - { - if (l == NULL) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_UNDEF_LINE; - char * error_string = PhreeqcPtr->sformatf( "Undefined line %ld", n); - errormsg(error_string); - } - } - } - else - { - if (l == NULL) - { - char * error_string = PhreeqcPtr->sformatf( "Undefined line %ld", n); - errormsg(error_string); - } - } - return l; + l = findline(n); + if (phreeqci_gui) { + if (parse_whole_program) { + if (l == NULL) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_UNDEF_LINE; + char *error_string = PhreeqcPtr->sformatf("Undefined line %ld", n); + errormsg(error_string); + } + } + } else { + if (l == NULL) { + char *error_string = PhreeqcPtr->sformatf("Undefined line %ld", n); + errormsg(error_string); + } + } + return l; } -void PBasic:: -cmdend(struct LOC_exec *LINK) -{ - stmtline = NULL; - LINK->t = NULL; +void PBasic::cmdend(struct LOC_exec *LINK) { + stmtline = NULL; + LINK->t = NULL; } -void PBasic:: -cmdnew(struct LOC_exec *LINK) -{ - void *p; - int i, k; +void PBasic::cmdnew(struct LOC_exec *LINK) { + void *p; + int i, k; - cmdend(LINK); - clearloops(); - restoredata(); - while (linebase != NULL) - { - p = linebase->next; - disposetokens(&linebase->txt); - PhreeqcPtr->PHRQ_free(linebase); - linebase = (linerec *) p; - } - while (varbase != NULL) - { - p = varbase->next; - if (varbase->stringvar) - { - if (varbase->numdims > 0) - { - k = 1; - for (i = 0; i < varbase->numdims; i++) - { - k = k * (varbase->dims[i]); - } - for (i = 0; i < k; i++) - { - PhreeqcPtr->free_check_null(varbase->UU.U1.sarr[i]); - } - PhreeqcPtr->free_check_null(varbase->UU.U1.sarr); - } - else if (*varbase->UU.U1.sval != NULL) - { - *varbase->UU.U1.sval = - (char *) PhreeqcPtr->free_check_null(*varbase->UU.U1.sval); - } + cmdend(LINK); + clearloops(); + restoredata(); + while (linebase != NULL) { + p = linebase->next; + disposetokens(&linebase->txt); + PhreeqcPtr->PHRQ_free(linebase); + linebase = (linerec *)p; + } + while (varbase != NULL) { + p = varbase->next; + if (varbase->stringvar) { + if (varbase->numdims > 0) { + k = 1; + for (i = 0; i < varbase->numdims; i++) { + k = k * (varbase->dims[i]); + } + for (i = 0; i < k; i++) { + PhreeqcPtr->free_check_null(varbase->UU.U1.sarr[i]); + } + PhreeqcPtr->free_check_null(varbase->UU.U1.sarr); + } else if (*varbase->UU.U1.sval != NULL) { + *varbase->UU.U1.sval = + (char *)PhreeqcPtr->free_check_null(*varbase->UU.U1.sval); + } - } - else - { - PhreeqcPtr->free_check_null(varbase->UU.U0.arr); - varbase->UU.U0.arr = NULL; - } - PhreeqcPtr->PHRQ_free(varbase); - varbase = (varrec *) p; - } + } else { + PhreeqcPtr->free_check_null(varbase->UU.U0.arr); + varbase->UU.U0.arr = NULL; + } + PhreeqcPtr->PHRQ_free(varbase); + varbase = (varrec *)p; + } } -void PBasic:: -cmdlist(struct LOC_exec *LINK) -{ - linerec *l; - long n1, n2; +void PBasic::cmdlist(struct LOC_exec *LINK) { + linerec *l; + long n1, n2; - do - { - n1 = 0; - n2 = LONG_MAX; - if (LINK->t != NULL && LINK->t->kind == toknum) - { - n1 = (long) LINK->t->UU.num; - LINK->t = LINK->t->next; - if (LINK->t == NULL || LINK->t->kind != tokminus) - n2 = n1; - } - if (LINK->t != NULL && LINK->t->kind == tokminus) - { - LINK->t = LINK->t->next; - if (LINK->t != NULL && LINK->t->kind == toknum) - { - n2 = (long) LINK->t->UU.num; - LINK->t = LINK->t->next; - } - else - n2 = LONG_MAX; - } - l = linebase; - while (l != NULL && l->num <= n2) - { - if (l->num >= n1) - { - /* printf("%ld ", l->num); */ - /* listtokens(stdout, l->txt); */ - /* putchar('\n'); */ - output_msg(PhreeqcPtr->sformatf("%ld ", l->num)); - listtokens(NULL, l->txt); - output_msg("\n"); - } - l = l->next; - } - if (!iseos(LINK)) - require(tokcomma, LINK); - } - while (!iseos(LINK)); + do { + n1 = 0; + n2 = LONG_MAX; + if (LINK->t != NULL && LINK->t->kind == toknum) { + n1 = (long)LINK->t->UU.num; + LINK->t = LINK->t->next; + if (LINK->t == NULL || LINK->t->kind != tokminus) + n2 = n1; + } + if (LINK->t != NULL && LINK->t->kind == tokminus) { + LINK->t = LINK->t->next; + if (LINK->t != NULL && LINK->t->kind == toknum) { + n2 = (long)LINK->t->UU.num; + LINK->t = LINK->t->next; + } else + n2 = LONG_MAX; + } + l = linebase; + while (l != NULL && l->num <= n2) { + if (l->num >= n1) { + /* printf("%ld ", l->num); */ + /* listtokens(stdout, l->txt); */ + /* putchar('\n'); */ + output_msg(PhreeqcPtr->sformatf("%ld ", l->num)); + listtokens(NULL, l->txt); + output_msg("\n"); + } + l = l->next; + } + if (!iseos(LINK)) + require(tokcomma, LINK); + } while (!iseos(LINK)); } -void PBasic:: -cmdload(bool merging, char * name, struct LOC_exec *LINK) -{ - FILE *f; - tokenrec *l_buf; - char STR1[256] = {0}; - char *TEMP; +void PBasic::cmdload(bool merging, char *name, struct LOC_exec *LINK) { + FILE *f; + tokenrec *l_buf; + char STR1[256] = {0}; + char *TEMP; - f = NULL; - if (!merging) - cmdnew(LINK); - if (f != NULL) - { - snprintf(STR1, sizeof(STR1), "%s.TEXT", name); - f = freopen(STR1, "r", f); - } - else - { - snprintf(STR1, sizeof(STR1), "%s.TEXT", name); - f = fopen(STR1, "r"); - } - if (f == NULL) - { - _EscIO(FileNotFound); - return; - } - while (fgets(inbuf, 256, f) != NULL) - { - TEMP = strchr(inbuf, '\n'); - if (TEMP != NULL) - *TEMP = 0; - parseinput(&l_buf); - if (curline == 0) - { - /* printf("Bad line in file\n"); */ - output_msg("Bad line in file\n"); - disposetokens(&l_buf); - } - } - if (f != NULL) - fclose(f); - f = NULL; - if (f != NULL) - fclose(f); + f = NULL; + if (!merging) + cmdnew(LINK); + if (f != NULL) { + snprintf(STR1, sizeof(STR1), "%s.TEXT", name); + f = freopen(STR1, "r", f); + } else { + snprintf(STR1, sizeof(STR1), "%s.TEXT", name); + f = fopen(STR1, "r"); + } + if (f == NULL) { + _EscIO(FileNotFound); + return; + } + while (fgets(inbuf, 256, f) != NULL) { + TEMP = strchr(inbuf, '\n'); + if (TEMP != NULL) + *TEMP = 0; + parseinput(&l_buf); + if (curline == 0) { + /* printf("Bad line in file\n"); */ + output_msg("Bad line in file\n"); + disposetokens(&l_buf); + } + } + if (f != NULL) + fclose(f); + f = NULL; + if (f != NULL) + fclose(f); } -void PBasic:: -cmdrun(struct LOC_exec *LINK) -{ - linerec *l; - long i; - char *l_s; +void PBasic::cmdrun(struct LOC_exec *LINK) { + linerec *l; + long i; + char *l_s; - l_s = (char *) PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); - if (l_s == NULL) - PhreeqcPtr->malloc_error(); + l_s = (char *)PhreeqcPtr->PHRQ_calloc(PhreeqcPtr->max_line, sizeof(char)); + if (l_s == NULL) + PhreeqcPtr->malloc_error(); - l = linebase; - if (!iseos(LINK)) - { - if (LINK->t->kind == toknum) - /*l = mustfindline(intexpr(LINK), LINK); */ - l = mustfindline(intexpr(LINK)); - else - { - stringexpr(l_s, LINK); - i = 0; - if (!iseos(LINK)) - { - require(tokcomma, LINK); - i = intexpr(LINK); - } - checkextra(LINK); - cmdload(false, l_s, LINK); - if (i == 0) - l = linebase; - else - l = mustfindline(i); - } - } - stmtline = l; - LINK->gotoflag = true; - clearvars(); - clearloops(); - restoredata(); - PhreeqcPtr->free_check_null(l_s); - return; + l = linebase; + if (!iseos(LINK)) { + if (LINK->t->kind == toknum) + /*l = mustfindline(intexpr(LINK), LINK); */ + l = mustfindline(intexpr(LINK)); + else { + stringexpr(l_s, LINK); + i = 0; + if (!iseos(LINK)) { + require(tokcomma, LINK); + i = intexpr(LINK); + } + checkextra(LINK); + cmdload(false, l_s, LINK); + if (i == 0) + l = linebase; + else + l = mustfindline(i); + } + } + stmtline = l; + LINK->gotoflag = true; + clearvars(); + clearloops(); + restoredata(); + PhreeqcPtr->free_check_null(l_s); + return; } -/* PhreeqcPtr->replace basic save command with transport of rate back to calc_kinetic_rate */ -void PBasic:: -cmdsave(struct LOC_exec *LINK) -{ - valrec n; +/* PhreeqcPtr->replace basic save command with transport of rate back to + * calc_kinetic_rate */ +void PBasic::cmdsave(struct LOC_exec *LINK) { + valrec n; - while (!iseos(LINK)) - { - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); - if (n.stringval) - { - snerr(": in SAVE command"); - } - else - { - PhreeqcPtr->rate_moles = n.UU.val; - } - } + while (!iseos(LINK)) { + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); + if (n.stringval) { + snerr(": in SAVE command"); + } else { + PhreeqcPtr->rate_moles = n.UU.val; + } + } } -void PBasic:: -cmdput(struct LOC_exec *LINK) -{ - int j; - std::ostringstream oss; +void PBasic::cmdput(struct LOC_exec *LINK) { + int j; + std::ostringstream oss; - /* get parentheses */ - require(toklp, LINK); + /* get parentheses */ + require(toklp, LINK); - /* get first argumen */ - double value = realexpr(LINK); + /* get first argument */ + double value = realexpr(LINK); - for (;;) - { - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - j = intexpr(LINK); - oss << j << ","; - } - else - { - /* get right parentheses */ - require(tokrp, LINK); - break; - } - } - if (!parse_all) - { - PhreeqcPtr->save_values[oss.str()] = value; - } + for (;;) { + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + j = intexpr(LINK); + oss << j << ","; + } else { + /* get right parentheses */ + require(tokrp, LINK); + break; + } + } + if (!parse_all) { + PhreeqcPtr->save_values[oss.str()] = value; + } } -void PBasic:: -cmdput_(struct LOC_exec* LINK) -{ - int j; - std::ostringstream oss; +void PBasic::cmdput_(struct LOC_exec *LINK) { + int j; + std::ostringstream oss; - /* get parentheses */ - require(toklp, LINK); + /* get parentheses */ + require(toklp, LINK); - /* get first argumen */ - char* str = strexpr(LINK); - std::string s_value = str; - PhreeqcPtr->PHRQ_free(str); + /* get first argument */ + char *str = strexpr(LINK); + std::string s_value = str; + PhreeqcPtr->PHRQ_free(str); - for (;;) - { - if (LINK->t != NULL && LINK->t->kind == tokcomma) - { - LINK->t = LINK->t->next; - j = intexpr(LINK); - oss << j << ","; - } - else - { - /* get right parentheses */ - require(tokrp, LINK); - break; - } - } - if (!parse_all) - { - PhreeqcPtr->save_strings[oss.str()] = s_value; - } + for (;;) { + if (LINK->t != NULL && LINK->t->kind == tokcomma) { + LINK->t = LINK->t->next; + j = intexpr(LINK); + oss << j << ","; + } else { + /* get right parentheses */ + require(tokrp, LINK); + break; + } + } + if (!parse_all) { + PhreeqcPtr->save_strings[oss.str()] = s_value; + } } -void PBasic:: -cmdchange_por(struct LOC_exec *LINK) -{ - int j; - LDBLE TEMP; - require(toklp, LINK); - /* get new porosity */ - TEMP = realexpr(LINK); - require(tokcomma, LINK); - /* get cell_no */ - j = intexpr(LINK); - require(tokrp, LINK); - if (j > 0 && j <= PhreeqcPtr->count_cells * (1 + PhreeqcPtr->stag_data.count_stag) + 1 - && j != PhreeqcPtr->count_cells + 1) - PhreeqcPtr->cell_data[j].por = TEMP; +void PBasic::cmdchange_por(struct LOC_exec *LINK) { + int j; + LDBLE TEMP; + require(toklp, LINK); + /* get new porosity */ + TEMP = realexpr(LINK); + require(tokcomma, LINK); + /* get cell_no */ + j = intexpr(LINK); + require(tokrp, LINK); + if (j > 0 && + j <= PhreeqcPtr->count_cells * (1 + PhreeqcPtr->stag_data.count_stag) + + 1 && + j != PhreeqcPtr->count_cells + 1) + PhreeqcPtr->cell_data[j].por = TEMP; } -void PBasic:: -cmdchange_surf(struct LOC_exec *LINK) -{ -/* - change_surf("Hfo", 0.3, "Sfo", 0, 5 ) - (old_name, fraction, new_name, new_Dw, cell_no) - */ - char *c1; - int count; +void PBasic::cmdchange_surf(struct LOC_exec *LINK) { + /* + change_surf("Hfo", 0.3, "Sfo", 0, 5 ) + (old_name, fraction, new_name, new_Dw, cell_no) + */ + char *c1; + int count; - PhreeqcPtr->change_surf_count += 1; - count = PhreeqcPtr->change_surf_count; - if (PhreeqcPtr->change_surf[count - 1].next == FALSE) - PhreeqcPtr->change_surf = PhreeqcPtr->change_surf_alloc(count + 1); + PhreeqcPtr->change_surf_count += 1; + count = PhreeqcPtr->change_surf_count; + if (PhreeqcPtr->change_surf[count - 1].next == FALSE) + PhreeqcPtr->change_surf = PhreeqcPtr->change_surf_alloc(count + 1); - require(toklp, LINK); - /* get surface component name (change affects all comps of the same charge structure) */ - c1 = strexpr(LINK); - PhreeqcPtr->change_surf[count - 1].comp_name = PhreeqcPtr->string_hsave(c1); - PhreeqcPtr->PHRQ_free(c1); - require(tokcomma, LINK); - /* get fraction of comp to change */ - PhreeqcPtr->change_surf[count - 1].fraction = realexpr(LINK); - require(tokcomma, LINK); - /* get new surface component name */ - c1 = strexpr(LINK); - PhreeqcPtr->change_surf[count - 1].new_comp_name = PhreeqcPtr->string_hsave(c1); - PhreeqcPtr->PHRQ_free(c1); - require(tokcomma, LINK); - /* get new Dw (no transport if 0) */ - PhreeqcPtr->change_surf[count - 1].new_Dw = realexpr(LINK); - require(tokcomma, LINK); - /* get cell_no */ - PhreeqcPtr->change_surf[count - 1].cell_no = intexpr(LINK); - require(tokrp, LINK); + require(toklp, LINK); + /* get surface component name (change affects all comps of the same charge + * structure) */ + c1 = strexpr(LINK); + PhreeqcPtr->change_surf[count - 1].comp_name = PhreeqcPtr->string_hsave(c1); + PhreeqcPtr->PHRQ_free(c1); + require(tokcomma, LINK); + /* get fraction of comp to change */ + PhreeqcPtr->change_surf[count - 1].fraction = realexpr(LINK); + require(tokcomma, LINK); + /* get new surface component name */ + c1 = strexpr(LINK); + PhreeqcPtr->change_surf[count - 1].new_comp_name = + PhreeqcPtr->string_hsave(c1); + PhreeqcPtr->PHRQ_free(c1); + require(tokcomma, LINK); + /* get new Dw (no transport if 0) */ + PhreeqcPtr->change_surf[count - 1].new_Dw = realexpr(LINK); + require(tokcomma, LINK); + /* get cell_no */ + PhreeqcPtr->change_surf[count - 1].cell_no = intexpr(LINK); + require(tokrp, LINK); - if (PhreeqcPtr->change_surf->cell_no == 0 || PhreeqcPtr->change_surf->cell_no == PhreeqcPtr->count_cells + 1) - PhreeqcPtr->change_surf[count - 1].cell_no = -99; + if (PhreeqcPtr->change_surf->cell_no == 0 || + PhreeqcPtr->change_surf->cell_no == PhreeqcPtr->count_cells + 1) + PhreeqcPtr->change_surf[count - 1].cell_no = -99; } -void PBasic:: -cmdbye(void) -{ - exitflag = true; +void PBasic::cmdbye(void) { exitflag = true; } + +void PBasic::cmddel(struct LOC_exec *LINK) { + linerec *l, *l0, *l1; + long n1, n2; + + do { + if (iseos(LINK)) + snerr(": no variable name after del"); + n1 = 0; + n2 = LONG_MAX; + if (LINK->t != NULL && LINK->t->kind == toknum) { + n1 = (long)LINK->t->UU.num; + LINK->t = LINK->t->next; + if (LINK->t == NULL || LINK->t->kind != tokminus) + n2 = n1; + } + if (LINK->t != NULL && LINK->t->kind == tokminus) { + LINK->t = LINK->t->next; + if (LINK->t != NULL && LINK->t->kind == toknum) { + n2 = (long)LINK->t->UU.num; + LINK->t = LINK->t->next; + } else + n2 = LONG_MAX; + } + l = linebase; + l0 = NULL; + while (l != NULL && l->num <= n2) { + l1 = l->next; + if (l->num >= n1) { + if (l == stmtline) { + cmdend(LINK); + clearloops(); + restoredata(); + } + if (l0 == NULL) + linebase = l->next; + else + l0->next = l->next; + disposetokens(&l->txt); + PhreeqcPtr->PHRQ_free(l); + } else + l0 = l; + l = l1; + } + if (!iseos(LINK)) + require(tokcomma, LINK); + } while (!iseos(LINK)); } -void PBasic:: -cmddel(struct LOC_exec *LINK) -{ - linerec *l, *l0, *l1; - long n1, n2; +void PBasic::cmdrenum(struct LOC_exec *LINK) { + linerec *l, *l1; + tokenrec *tok; + long lnum, step; - do - { - if (iseos(LINK)) - snerr(": no variable name after del"); - n1 = 0; - n2 = LONG_MAX; - if (LINK->t != NULL && LINK->t->kind == toknum) - { - n1 = (long) LINK->t->UU.num; - LINK->t = LINK->t->next; - if (LINK->t == NULL || LINK->t->kind != tokminus) - n2 = n1; - } - if (LINK->t != NULL && LINK->t->kind == tokminus) - { - LINK->t = LINK->t->next; - if (LINK->t != NULL && LINK->t->kind == toknum) - { - n2 = (long) LINK->t->UU.num; - LINK->t = LINK->t->next; - } - else - n2 = LONG_MAX; - } - l = linebase; - l0 = NULL; - while (l != NULL && l->num <= n2) - { - l1 = l->next; - if (l->num >= n1) - { - if (l == stmtline) - { - cmdend(LINK); - clearloops(); - restoredata(); - } - if (l0 == NULL) - linebase = l->next; - else - l0->next = l->next; - disposetokens(&l->txt); - PhreeqcPtr->PHRQ_free(l); - } - else - l0 = l; - l = l1; - } - if (!iseos(LINK)) - require(tokcomma, LINK); - } - while (!iseos(LINK)); -} - -void PBasic:: -cmdrenum(struct LOC_exec *LINK) -{ - linerec *l, *l1; - tokenrec *tok; - long lnum, step; - - lnum = 10; - step = 10; - if (!iseos(LINK)) - { - lnum = intexpr(LINK); - if (!iseos(LINK)) - { - require(tokcomma, LINK); - step = intexpr(LINK); - } - } - l = linebase; - if (l == NULL) - return; - while (l != NULL) - { - l->num2 = lnum; - lnum += step; - l = l->next; - } - l = linebase; - do - { - tok = l->txt; - do - { - if (tok->kind == (long) tokdel || tok->kind == (long) tokrestore - || tok->kind == (long) toklist || tok->kind == (long) tokrun - || tok->kind == (long) tokelse || tok->kind == (long) tokthen - || tok->kind == (long) tokgosub - || tok->kind == (long) tokgoto) - { - while (tok->next != NULL && tok->next->kind == toknum) - { - tok = tok->next; - lnum = (long) floor(tok->UU.num + 0.5); - l1 = linebase; - while (l1 != NULL && l1->num != lnum) - l1 = l1->next; - if (l1 == NULL) - { - /* printf("Undefined line %ld in line %ld\n", lnum, - l->num2); */ - output_msg(PhreeqcPtr->sformatf("Undefined line %ld in line %ld\n", lnum, l->num2)); - } - else - { + lnum = 10; + step = 10; + if (!iseos(LINK)) { + lnum = intexpr(LINK); + if (!iseos(LINK)) { + require(tokcomma, LINK); + step = intexpr(LINK); + } + } + l = linebase; + if (l == NULL) + return; + while (l != NULL) { + l->num2 = lnum; + lnum += step; + l = l->next; + } + l = linebase; + do { + tok = l->txt; + do { + if (tok->kind == (long)tokdel || tok->kind == (long)tokrestore || + tok->kind == (long)toklist || tok->kind == (long)tokrun || + tok->kind == (long)tokelse || tok->kind == (long)tokthen || + tok->kind == (long)tokgosub || tok->kind == (long)tokgoto) { + while (tok->next != NULL && tok->next->kind == toknum) { + tok = tok->next; + lnum = (long)floor(tok->UU.num + 0.5); + l1 = linebase; + while (l1 != NULL && l1->num != lnum) + l1 = l1->next; + if (l1 == NULL) { + /* printf("Undefined line %ld in line %ld\n", lnum, + l->num2); */ + output_msg(PhreeqcPtr->sformatf("Undefined line %ld in line %ld\n", + lnum, l->num2)); + } else { #if defined(PHREEQCI_GUI) - if (phreeqci_gui) - { - _snprintf(tok->sz_num, tok->n_sz, "%ld", l1->num2); - } + if (phreeqci_gui) { + _snprintf(tok->sz_num, tok->n_sz, "%ld", l1->num2); + } #endif - tok->UU.num = l1->num2; - } - if (tok->next != NULL && tok->next->kind == tokcomma) - tok = tok->next; - } - } - tok = tok->next; - } - while (tok != NULL); - l = l->next; - } - while (l != NULL); - l = linebase; - while (l != NULL) - { - l->num = l->num2; - l = l->next; - } + tok->UU.num = l1->num2; + } + if (tok->next != NULL && tok->next->kind == tokcomma) + tok = tok->next; + } + } + tok = tok->next; + } while (tok != NULL); + l = l->next; + } while (l != NULL); + l = linebase; + while (l != NULL) { + l->num = l->num2; + l = l->next; + } } -void PBasic:: -cmdprint(struct LOC_exec *LINK) -{ - bool semiflag; - valrec n; +void PBasic::cmdprint(struct LOC_exec *LINK) { + bool semiflag; + valrec n; - char STR1[256] = {0}; + char STR1[256] = {0}; - semiflag = false; - while (!iseos(LINK)) - { - semiflag = false; - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - semiflag = true; - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); - if (n.stringval) - { - if (!skip_punch) { - /* fputs(n.UU.sval, stdout); */ - output_msg(PhreeqcPtr->sformatf("%s ", n.UU.sval)); - } - n.UU.sval = (char*)PhreeqcPtr->free_check_null(n.UU.sval); - } - else -/* printf("%s ", numtostr(STR1, n.UU.val)); */ - output_msg(PhreeqcPtr->sformatf("%s ", numtostr(STR1, n.UU.val))); - } - if (!semiflag && PhreeqcPtr->Get_output_newline()) -/* putchar('\n');*/ - output_msg("\n"); - PhreeqcPtr->Set_output_newline(true); - skip_punch = false; + semiflag = false; + while (!iseos(LINK)) { + semiflag = false; + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + semiflag = true; + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); + if (n.stringval) { + if (!skip_punch) { + /* fputs(n.UU.sval, stdout); */ + output_msg(PhreeqcPtr->sformatf("%s ", n.UU.sval)); + } + n.UU.sval = (char *)PhreeqcPtr->free_check_null(n.UU.sval); + } else + /* printf("%s ", numtostr(STR1, n.UU.val)); */ + output_msg(PhreeqcPtr->sformatf("%s ", numtostr(STR1, n.UU.val))); + } + if (!semiflag && PhreeqcPtr->Get_output_newline()) + /* putchar('\n');*/ + output_msg("\n"); + PhreeqcPtr->Set_output_newline(true); + skip_punch = false; } -void PBasic:: -cmdpunch(struct LOC_exec *LINK) -{ - valrec n; +void PBasic::cmdpunch(struct LOC_exec *LINK) { + valrec n; - /* char STR1[256]; */ + /* char STR1[256]; */ - while (!iseos(LINK)) - { - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); - bool temp_high_precision = (PhreeqcPtr->current_selected_output != NULL) ? - PhreeqcPtr->current_selected_output->Get_high_precision() : - PhreeqcPtr->high_precision; - if (!this->skip_punch) - { - if (n.stringval) - { - /* fputs(n.UU.sval, stdout); */ - { - if (!temp_high_precision) - { - if (strlen(n.UU.sval) <= 12) - { - if (punch_tab) - { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.12s\t", n.UU.sval); - } - else { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.12s", n.UU.sval); - } - } - else - { - if (punch_tab) - { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s\t", n.UU.sval); - } - else { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s", n.UU.sval); - } - } - } - else - { - if (strlen(n.UU.sval) <= 20) - { - if (punch_tab) { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.20s\t", n.UU.sval); - } - else { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.20s", n.UU.sval); - } - } - else - { - if (punch_tab) { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s\t", n.UU.sval); - } - else { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s", n.UU.sval); - } - } - } - } - n.UU.sval = (char*)PhreeqcPtr->free_check_null(n.UU.sval); - } - else if (!temp_high_precision) - { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.4e\t", (double)n.UU.val); - } - else - { - PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.12e\t", (double)n.UU.val); - } - punch_tab = true; - ++PhreeqcPtr->n_user_punch_index; - } - else - { - n.UU.sval = (char*)PhreeqcPtr->free_check_null(n.UU.sval); - } - this->skip_punch = false; - } + while (!iseos(LINK)) { + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); + bool temp_high_precision = + (PhreeqcPtr->current_selected_output != NULL) + ? PhreeqcPtr->current_selected_output->Get_high_precision() + : PhreeqcPtr->high_precision; + if (!this->skip_punch) { + if (n.stringval) { + /* fputs(n.UU.sval, stdout); */ + { + if (!temp_high_precision) { + if (strlen(n.UU.sval) <= 12) { + if (punch_tab) { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, + "%12.12s\t", n.UU.sval); + } else { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, + "%12.12s", n.UU.sval); + } + } else { + if (punch_tab) { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s\t", + n.UU.sval); + } else { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s", + n.UU.sval); + } + } + } else { + if (strlen(n.UU.sval) <= 20) { + if (punch_tab) { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, + "%20.20s\t", n.UU.sval); + } else { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, + "%20.20s", n.UU.sval); + } + } else { + if (punch_tab) { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s\t", + n.UU.sval); + } else { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%s", + n.UU.sval); + } + } + } + } + n.UU.sval = (char *)PhreeqcPtr->free_check_null(n.UU.sval); + } else if (!temp_high_precision) { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%12.4e\t", + (double)n.UU.val); + } else { + PhreeqcPtr->fpunchf_user(PhreeqcPtr->n_user_punch_index, "%20.12e\t", + (double)n.UU.val); + } + punch_tab = true; + ++PhreeqcPtr->n_user_punch_index; + } else { + n.UU.sval = (char *)PhreeqcPtr->free_check_null(n.UU.sval); + } + this->skip_punch = false; + } } -#if defined PHREEQ98 -void PBasic:: -cmdgraph_x(struct LOC_exec *LINK) -{ - bool semiflag; - valrec n; +#if defined PHREEQ98 +void PBasic::cmdgraph_x(struct LOC_exec *LINK) { + bool semiflag; + valrec n; - char STR1[256]; - semiflag = false; - while (!iseos(LINK)) - { - semiflag = false; - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - semiflag = true; - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); - if (colnr == 0) - { - rownr++; - } - if (n.stringval) - { -/* fputs(n.UU.sval, stdout); */ - GridChar(n.UU.sval, "x"); - PhreeqcPtr->PHRQ_free(n.UU.sval); - } - else - GridChar(numtostr(STR1, n.UU.val), "x"); - colnr++; - } + char STR1[256]; + semiflag = false; + while (!iseos(LINK)) { + semiflag = false; + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + semiflag = true; + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); + if (colnr == 0) { + rownr++; + } + if (n.stringval) { + /* fputs(n.UU.sval, stdout); */ + GridChar(n.UU.sval, "x"); + PhreeqcPtr->PHRQ_free(n.UU.sval); + } else + GridChar(numtostr(STR1, n.UU.val), "x"); + colnr++; + } } -void PBasic:: -cmdgraph_y(struct LOC_exec *LINK) -{ - bool semiflag; - valrec n; +void PBasic::cmdgraph_y(struct LOC_exec *LINK) { + bool semiflag; + valrec n; - char STR1[256]; - semiflag = false; - while (!iseos(LINK)) - { - semiflag = false; - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - semiflag = true; - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); - if (colnr == 0) - { - rownr++; - } - if (n.stringval) - { -/* fputs(n.UU.sval, stdout); */ - GridChar(n.UU.sval, "y"); - PhreeqcPtr->PHRQ_free(n.UU.sval); - } - else - GridChar(numtostr(STR1, n.UU.val), "y"); - colnr++; - } + char STR1[256]; + semiflag = false; + while (!iseos(LINK)) { + semiflag = false; + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + semiflag = true; + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); + if (colnr == 0) { + rownr++; + } + if (n.stringval) { + /* fputs(n.UU.sval, stdout); */ + GridChar(n.UU.sval, "y"); + PhreeqcPtr->PHRQ_free(n.UU.sval); + } else + GridChar(numtostr(STR1, n.UU.val), "y"); + colnr++; + } } -void PBasic:: -cmdgraph_sy(struct LOC_exec *LINK) -{ - bool semiflag; - valrec n; +void PBasic::cmdgraph_sy(struct LOC_exec *LINK) { + bool semiflag; + valrec n; - char STR1[256]; - semiflag = false; - while (!iseos(LINK)) - { - semiflag = false; - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - semiflag = true; - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); - if (colnr == 0) - { - rownr++; - } - if (n.stringval) - { -/* fputs(n.UU.sval, stdout); */ - GridChar(n.UU.sval, "s"); - PhreeqcPtr->PHRQ_free(n.UU.sval); - } - else - GridChar(numtostr(STR1, n.UU.val), "s"); - colnr++; - } + char STR1[256]; + semiflag = false; + while (!iseos(LINK)) { + semiflag = false; + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + semiflag = true; + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); + if (colnr == 0) { + rownr++; + } + if (n.stringval) { + /* fputs(n.UU.sval, stdout); */ + GridChar(n.UU.sval, "s"); + PhreeqcPtr->PHRQ_free(n.UU.sval); + } else + GridChar(numtostr(STR1, n.UU.val), "s"); + colnr++; + } } #endif -void PBasic:: -cmdlet(bool implied, struct LOC_exec *LINK) -{ - varrec *v; - char *old, *mynew; - LDBLE d_value; - LDBLE *target; - char **starget; - target = NULL; - starget = NULL; - if (implied) - LINK->t = stmttok; - v = findvar(LINK); - if (v->stringvar) - { - starget = v->UU.U1.sval; - } - else - { - target = v->UU.U0.val; - } - require(tokeq, LINK); - if (!v->stringvar) - { - /* in case array is used on right hand side */ - d_value = realexpr(LINK); - v->UU.U0.val = target; - *v->UU.U0.val = d_value; - /* *v->UU.U0.val = realexpr(LINK); */ - return; - } - mynew = strexpr(LINK); - v->UU.U1.sval = starget; - old = *v->UU.U1.sval; - *v->UU.U1.sval = mynew; - if (old != NULL) - PhreeqcPtr->PHRQ_free(old); +void PBasic::cmdlet(bool implied, struct LOC_exec *LINK) { + varrec *v; + char *old, *mynew; + LDBLE d_value; + LDBLE *target; + char **starget; + target = NULL; + starget = NULL; + if (implied) + LINK->t = stmttok; + v = findvar(LINK); + if (v->stringvar) { + starget = v->UU.U1.sval; + } else { + target = v->UU.U0.val; + } + require(tokeq, LINK); + if (!v->stringvar) { + /* in case array is used on right hand side */ + d_value = realexpr(LINK); + v->UU.U0.val = target; + *v->UU.U0.val = d_value; + /* *v->UU.U0.val = realexpr(LINK); */ + return; + } + mynew = strexpr(LINK); + v->UU.U1.sval = starget; + old = *v->UU.U1.sval; + *v->UU.U1.sval = mynew; + if (old != NULL) + PhreeqcPtr->PHRQ_free(old); } -void PBasic:: -cmdgoto(struct LOC_exec *LINK) -{ - stmtline = mustfindline(intexpr(LINK)); - LINK->t = NULL; - LINK->gotoflag = true; +void PBasic::cmdgoto(struct LOC_exec *LINK) { + stmtline = mustfindline(intexpr(LINK)); + LINK->t = NULL; + LINK->gotoflag = true; } -void PBasic:: -cmdif(struct LOC_exec *LINK) -{ - LDBLE n; - long i; +void PBasic::cmdif(struct LOC_exec *LINK) { + LDBLE n; + long i; - n = realexpr(LINK); - require(tokthen, LINK); - if (n == 0) - { - i = 0; - do - { - if (LINK->t != NULL) - { - if (LINK->t->kind == tokif) - i++; - if (LINK->t->kind == tokelse) - i--; - LINK->t = LINK->t->next; - } - } - while (LINK->t != NULL && i >= 0); - } - if (LINK->t != NULL && LINK->t->kind == toknum) - cmdgoto(LINK); - else - LINK->elseflag = true; + n = realexpr(LINK); + require(tokthen, LINK); + if (n == 0) { + i = 0; + do { + if (LINK->t != NULL) { + if (LINK->t->kind == tokif) + i++; + if (LINK->t->kind == tokelse) + i--; + LINK->t = LINK->t->next; + } + } while (LINK->t != NULL && i >= 0); + } + if (LINK->t != NULL && LINK->t->kind == toknum) + cmdgoto(LINK); + else + LINK->elseflag = true; } -void PBasic:: -cmdelse(struct LOC_exec *LINK) -{ - LINK->t = NULL; +void PBasic::cmdelse(struct LOC_exec *LINK) { LINK->t = NULL; } + +bool PBasic::skiploop(int up, int dn, struct LOC_exec *LINK) { + bool Result; + long i; + linerec *saveline; + + saveline = stmtline; + i = 0; + do { + while (LINK->t == NULL) { + if (stmtline == NULL || stmtline->next == NULL) { + Result = false; + stmtline = saveline; + goto _L1; + } + stmtline = stmtline->next; + LINK->t = stmtline->txt; + } + if (LINK->t->kind == up) + i++; + if (LINK->t->kind == dn) + i--; + LINK->t = LINK->t->next; + } while (i >= 0); + Result = true; +_L1: + return Result; } -bool PBasic:: -skiploop(int up, int dn, struct LOC_exec *LINK) -{ - bool Result; - long i; - linerec *saveline; +void PBasic::cmdfor(struct LOC_exec *LINK) { + looprec *l, lr; + linerec *saveline; + long i, j; - saveline = stmtline; - i = 0; - do - { - while (LINK->t == NULL) - { - if (stmtline == NULL || stmtline->next == NULL) - { - Result = false; - stmtline = saveline; - goto _L1; - } - stmtline = stmtline->next; - LINK->t = stmtline->txt; - } - if (LINK->t->kind == up) - i++; - if (LINK->t->kind == dn) - i--; - LINK->t = LINK->t->next; - } - while (i >= 0); - Result = true; - _L1: - return Result; + lr.UU.U0.vp = findvar(LINK); + if (lr.UU.U0.vp->stringvar) + snerr(": error in FOR command"); + require(tokeq, LINK); + *lr.UU.U0.vp->UU.U0.val = realexpr(LINK); + require(tokto, LINK); + lr.UU.U0.max = realexpr(LINK); + if (LINK->t != NULL && LINK->t->kind == tokstep) { + LINK->t = LINK->t->next; + lr.UU.U0.step = realexpr(LINK); + } else + lr.UU.U0.step = 1.0; + lr.homeline = stmtline; + lr.hometok = LINK->t; + lr.kind = forloop; + lr.next = loopbase; + if ((lr.UU.U0.step >= 0 && *lr.UU.U0.vp->UU.U0.val > lr.UU.U0.max) || + (lr.UU.U0.step <= 0 && *lr.UU.U0.vp->UU.U0.val < lr.UU.U0.max)) { + saveline = stmtline; + i = 0; + j = 0; + do { + while (LINK->t == NULL) { + if (stmtline == NULL || stmtline->next == NULL) { + stmtline = saveline; + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_FOR_WO_NEXT; + } + errormsg("FOR without NEXT"); + } + stmtline = stmtline->next; + LINK->t = stmtline->txt; + } + if (LINK->t->kind == tokfor) { + if (LINK->t->next != NULL && LINK->t->next->kind == tokvar && + LINK->t->next->UU.vp == lr.UU.U0.vp) + j++; + else + i++; + } + if (LINK->t->kind == toknext) { + if (LINK->t->next != NULL && LINK->t->next->kind == tokvar && + LINK->t->next->UU.vp == lr.UU.U0.vp) + j--; + else + i--; + } + LINK->t = LINK->t->next; + } while (i >= 0 && j >= 0); + skiptoeos(LINK); + return; + } + l = (looprec *)PhreeqcPtr->PHRQ_calloc(1, sizeof(looprec)); + if (l == NULL) { + PhreeqcPtr->malloc_error(); + } else { + *l = lr; + loopbase = l; + } } -void PBasic:: -cmdfor(struct LOC_exec *LINK) -{ - looprec *l, lr; - linerec *saveline; - long i, j; +void PBasic::cmdnext(struct LOC_exec *LINK) { + varrec *v; + bool found; + looprec *l, *WITH; - lr.UU.U0.vp = findvar(LINK); - if (lr.UU.U0.vp->stringvar) - snerr(": error in FOR command"); - require(tokeq, LINK); - *lr.UU.U0.vp->UU.U0.val = realexpr(LINK); - require(tokto, LINK); - lr.UU.U0.max = realexpr(LINK); - if (LINK->t != NULL && LINK->t->kind == tokstep) - { - LINK->t = LINK->t->next; - lr.UU.U0.step = realexpr(LINK); - } - else - lr.UU.U0.step = 1.0; - lr.homeline = stmtline; - lr.hometok = LINK->t; - lr.kind = forloop; - lr.next = loopbase; - if ((lr.UU.U0.step >= 0 && *lr.UU.U0.vp->UU.U0.val > lr.UU.U0.max) || - (lr.UU.U0.step <= 0 && *lr.UU.U0.vp->UU.U0.val < lr.UU.U0.max)) - { - saveline = stmtline; - i = 0; - j = 0; - do - { - while (LINK->t == NULL) - { - if (stmtline == NULL || stmtline->next == NULL) - { - stmtline = saveline; - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_FOR_WO_NEXT; - } - errormsg("FOR without NEXT"); - } - stmtline = stmtline->next; - LINK->t = stmtline->txt; - } - if (LINK->t->kind == tokfor) - { - if (LINK->t->next != NULL && LINK->t->next->kind == tokvar && - LINK->t->next->UU.vp == lr.UU.U0.vp) - j++; - else - i++; - } - if (LINK->t->kind == toknext) - { - if (LINK->t->next != NULL && LINK->t->next->kind == tokvar && - LINK->t->next->UU.vp == lr.UU.U0.vp) - j--; - else - i--; - } - LINK->t = LINK->t->next; - } - while (i >= 0 && j >= 0); - skiptoeos(LINK); - return; - } - l = (looprec *) PhreeqcPtr->PHRQ_calloc(1, sizeof(looprec)); - if (l == NULL) - { - PhreeqcPtr->malloc_error(); - } - else - { - *l = lr; - loopbase = l; - } + if (!iseos(LINK)) + v = findvar(LINK); + else + v = NULL; + do { + if (loopbase == NULL || loopbase->kind == gosubloop) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_NEXT_WO_FOR; + } + errormsg("NEXT without FOR"); + } + found = (bool)(loopbase->kind == forloop && + (v == NULL || loopbase->UU.U0.vp == v)); + if (!found) { + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; + } + } while (!found); + WITH = loopbase; + *WITH->UU.U0.vp->UU.U0.val += WITH->UU.U0.step; + if ((WITH->UU.U0.step < 0 || *WITH->UU.U0.vp->UU.U0.val <= WITH->UU.U0.max) && + (WITH->UU.U0.step > 0 || *WITH->UU.U0.vp->UU.U0.val >= WITH->UU.U0.max)) { + stmtline = WITH->homeline; + LINK->t = WITH->hometok; + return; + } + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; } -void PBasic:: -cmdnext(struct LOC_exec *LINK) -{ - varrec *v; - bool found; - looprec *l, *WITH; +void PBasic::cmdwhile(struct LOC_exec *LINK) { + looprec *l; - if (!iseos(LINK)) - v = findvar(LINK); - else - v = NULL; - do - { - if (loopbase == NULL || loopbase->kind == gosubloop) - { - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_NEXT_WO_FOR; - } - errormsg("NEXT without FOR"); - } - found = (bool) (loopbase->kind == forloop && - (v == NULL || loopbase->UU.U0.vp == v)); - if (!found) - { - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; - } - } - while (!found); - WITH = loopbase; - *WITH->UU.U0.vp->UU.U0.val += WITH->UU.U0.step; - if ((WITH->UU.U0.step < 0 - || *WITH->UU.U0.vp->UU.U0.val <= WITH->UU.U0.max) - && (WITH->UU.U0.step > 0 - || *WITH->UU.U0.vp->UU.U0.val >= WITH->UU.U0.max)) - { - stmtline = WITH->homeline; - LINK->t = WITH->hometok; - return; - } - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; + l = (looprec *)PhreeqcPtr->PHRQ_calloc(1, sizeof(looprec)); + if (l == NULL) { + PhreeqcPtr->malloc_error(); + return; + } + l->next = loopbase; + loopbase = l; + l->kind = whileloop; + l->homeline = stmtline; + l->hometok = LINK->t; + if (iseos(LINK)) + return; + if (realexpr(LINK) != 0) + return; + if (phreeqci_gui) { + if (parse_whole_program == TRUE) { + if (!skiploop(tokwhile, tokwend, LINK)) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_WHILE_WO_WEND; + errormsg("WHILE without WEND"); + } + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; + skiptoeos(LINK); + } + } else { + if (!skiploop(tokwhile, tokwend, LINK)) { + errormsg("WHILE without WEND"); + } + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; + skiptoeos(LINK); + } } -void PBasic:: -cmdwhile(struct LOC_exec *LINK) -{ - looprec *l; - - l = (looprec *) PhreeqcPtr->PHRQ_calloc(1, sizeof(looprec)); - if (l == NULL) - { - PhreeqcPtr->malloc_error(); - return; - } - l->next = loopbase; - loopbase = l; - l->kind = whileloop; - l->homeline = stmtline; - l->hometok = LINK->t; - if (iseos(LINK)) - return; - if (realexpr(LINK) != 0) - return; - if (phreeqci_gui) - { - if (parse_whole_program == TRUE) - { - if (!skiploop(tokwhile, tokwend, LINK)) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_WHILE_WO_WEND; - errormsg("WHILE without WEND"); - } - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; - skiptoeos(LINK); - } - } - else - { - if (!skiploop(tokwhile, tokwend, LINK)) - { - errormsg("WHILE without WEND"); - } - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; - skiptoeos(LINK); - } +void PBasic::cmdwend(struct LOC_exec *LINK) { + tokenrec *tok; + linerec *tokline; + looprec *l; + bool found; + if (phreeqci_gui && !parse_whole_program) { + return; + } + do { + if (loopbase == NULL || loopbase->kind == gosubloop) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_WEND_WO_WHILE; + } + errormsg("WEND without WHILE"); + } + found = (bool)(loopbase->kind == whileloop); + if (!found) { + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; + } + } while (!found); + if (!iseos(LINK)) { + if (realexpr(LINK) != 0) + found = false; + } + tok = LINK->t; + tokline = stmtline; + if (found) { + stmtline = loopbase->homeline; + LINK->t = loopbase->hometok; + if (!iseos(LINK)) { + if (realexpr(LINK) == 0) + found = false; + } + } + if (found) + return; + LINK->t = tok; + stmtline = tokline; + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; } -void PBasic:: -cmdwend(struct LOC_exec *LINK) -{ - tokenrec *tok; - linerec *tokline; - looprec *l; - bool found; - if (phreeqci_gui && !parse_whole_program) - { - return; - } - do - { - if (loopbase == NULL || loopbase->kind == gosubloop) - { - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_WEND_WO_WHILE; - } - errormsg("WEND without WHILE"); - } - found = (bool) (loopbase->kind == whileloop); - if (!found) - { - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; - } - } - while (!found); - if (!iseos(LINK)) - { - if (realexpr(LINK) != 0) - found = false; - } - tok = LINK->t; - tokline = stmtline; - if (found) - { - stmtline = loopbase->homeline; - LINK->t = loopbase->hometok; - if (!iseos(LINK)) - { - if (realexpr(LINK) == 0) - found = false; - } - } - if (found) - return; - LINK->t = tok; - stmtline = tokline; - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; +void PBasic::cmdgosub(struct LOC_exec *LINK) { + looprec *l; + + l = (looprec *)PhreeqcPtr->PHRQ_calloc(1, sizeof(looprec)); + if (l == NULL) { + PhreeqcPtr->malloc_error(); + return; + } + l->next = loopbase; + loopbase = l; + l->kind = gosubloop; + l->homeline = stmtline; + l->hometok = LINK->t; + cmdgoto(LINK); } -void PBasic:: -cmdgosub(struct LOC_exec *LINK) -{ - looprec *l; +void PBasic::cmdreturn(struct LOC_exec *LINK) { + looprec *l; + bool found; - l = (looprec *) PhreeqcPtr->PHRQ_calloc(1, sizeof(looprec)); - if (l == NULL) - { - PhreeqcPtr->malloc_error(); - return; - } - l->next = loopbase; - loopbase = l; - l->kind = gosubloop; - l->homeline = stmtline; - l->hometok = LINK->t; - cmdgoto(LINK); + if (phreeqci_gui && !parse_whole_program) { + return; + } + + do { + if (loopbase == NULL) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_RETURN_WO_GOSUB; + } + errormsg("RETURN without GOSUB"); + } + found = (bool)(loopbase->kind == gosubloop); + if (!found) { + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; + } + } while (!found); + stmtline = loopbase->homeline; + LINK->t = loopbase->hometok; + l = loopbase->next; + PhreeqcPtr->PHRQ_free(loopbase); + loopbase = l; + skiptoeos(LINK); } -void PBasic:: -cmdreturn(struct LOC_exec *LINK) -{ - looprec *l; - bool found; +void PBasic::cmdread(struct LOC_exec *LINK) { + varrec *v; + tokenrec *tok; + bool found; - if (phreeqci_gui && !parse_whole_program) - { - return; - } + do { + v = findvar(LINK); + tok = LINK->t; + LINK->t = datatok; + if (phreeqci_gui) { + if (parse_whole_program) { + if (dataline == NULL) { + dataline = linebase; + LINK->t = dataline->txt; + } + if (LINK->t == NULL || LINK->t->kind != tokcomma) { + do { + while (LINK->t == NULL) { + if (dataline == NULL || dataline->next == NULL) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_OUT_OF_DATA; + errormsg("Out of Data"); + } + dataline = dataline->next; + LINK->t = dataline->txt; + } + found = (bool)(LINK->t->kind == tokdata); + LINK->t = LINK->t->next; + } while (!found || iseos(LINK)); + } else + LINK->t = LINK->t->next; + if (v->stringvar) { + if (*v->UU.U1.sval != NULL) + *v->UU.U1.sval = + (char *)PhreeqcPtr->free_check_null(*v->UU.U1.sval); + *v->UU.U1.sval = strexpr(LINK); + } else + *v->UU.U0.val = realexpr(LINK); + } + } else { + if (dataline == NULL) { + dataline = linebase; + LINK->t = dataline->txt; + } + if (LINK->t == NULL || LINK->t->kind != tokcomma) { + do { + while (LINK->t == NULL) { + if (dataline == NULL || dataline->next == NULL) + errormsg("Out of Data"); + dataline = dataline->next; + LINK->t = dataline->txt; + } + found = (bool)(LINK->t->kind == tokdata); + LINK->t = LINK->t->next; + } while (!found || iseos(LINK)); + } else + LINK->t = LINK->t->next; + if (v->stringvar) { + if (*v->UU.U1.sval != NULL) + *v->UU.U1.sval = (char *)PhreeqcPtr->free_check_null(*v->UU.U1.sval); + *v->UU.U1.sval = strexpr(LINK); + } else + *v->UU.U0.val = realexpr(LINK); + } + datatok = LINK->t; + LINK->t = tok; + if (!iseos(LINK)) + require(tokcomma, LINK); - do - { - if (loopbase == NULL) - { - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_RETURN_WO_GOSUB; - } - errormsg("RETURN without GOSUB"); - } - found = (bool) (loopbase->kind == gosubloop); - if (!found) - { - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; - } - } - while (!found); - stmtline = loopbase->homeline; - LINK->t = loopbase->hometok; - l = loopbase->next; - PhreeqcPtr->PHRQ_free(loopbase); - loopbase = l; - skiptoeos(LINK); + } while (!iseos(LINK)); } -void PBasic:: -cmdread(struct LOC_exec *LINK) -{ - varrec *v; - tokenrec *tok; - bool found; +void PBasic::cmddata(struct LOC_exec *LINK) { skiptoeos(LINK); } - do - { - v = findvar(LINK); - tok = LINK->t; - LINK->t = datatok; - if (phreeqci_gui) - { - if (parse_whole_program) - { - if (dataline == NULL) - { - dataline = linebase; - LINK->t = dataline->txt; - } - if (LINK->t == NULL || LINK->t->kind != tokcomma) - { - do - { - while (LINK->t == NULL) - { - if (dataline == NULL || dataline->next == NULL) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_OUT_OF_DATA; - errormsg("Out of Data"); - } - dataline = dataline->next; - LINK->t = dataline->txt; - } - found = (bool) (LINK->t->kind == tokdata); - LINK->t = LINK->t->next; - } - while (!found || iseos(LINK)); - } - else - LINK->t = LINK->t->next; - if (v->stringvar) - { - if (*v->UU.U1.sval != NULL) - *v->UU.U1.sval = (char *) PhreeqcPtr->free_check_null(*v->UU.U1.sval); - *v->UU.U1.sval = strexpr(LINK); - } - else - *v->UU.U0.val = realexpr(LINK); - } - } - else - { - if (dataline == NULL) - { - dataline = linebase; - LINK->t = dataline->txt; - } - if (LINK->t == NULL || LINK->t->kind != tokcomma) - { - do - { - while (LINK->t == NULL) - { - if (dataline == NULL || dataline->next == NULL) - errormsg("Out of Data"); - dataline = dataline->next; - LINK->t = dataline->txt; - } - found = (bool) (LINK->t->kind == tokdata); - LINK->t = LINK->t->next; - } - while (!found || iseos(LINK)); - } - else - LINK->t = LINK->t->next; - if (v->stringvar) - { - if (*v->UU.U1.sval != NULL) - *v->UU.U1.sval = (char *) PhreeqcPtr->free_check_null(*v->UU.U1.sval); - *v->UU.U1.sval = strexpr(LINK); - } - else - *v->UU.U0.val = realexpr(LINK); - } - datatok = LINK->t; - LINK->t = tok; - if (!iseos(LINK)) - require(tokcomma, LINK); - - } - while (!iseos(LINK)); +void PBasic::cmdrestore(struct LOC_exec *LINK) { + if (iseos(LINK)) + restoredata(); + else { + dataline = mustfindline(intexpr(LINK)); + if (phreeqci_gui) { + if (parse_whole_program) { + datatok = dataline->txt; + } + } else { + datatok = dataline->txt; + } + } } -void PBasic:: -cmddata(struct LOC_exec *LINK) -{ - skiptoeos(LINK); +void PBasic::cmdgotoxy(struct LOC_exec *LINK) { + intexpr(LINK); + require(tokcomma, LINK); } -void PBasic:: -cmdrestore(struct LOC_exec *LINK) -{ - if (iseos(LINK)) - restoredata(); - else - { - dataline = mustfindline(intexpr(LINK)); - if (phreeqci_gui) - { - if (parse_whole_program) - { - datatok = dataline->txt; - } - } - else - { - datatok = dataline->txt; - } - } +void PBasic::cmdon(struct LOC_exec *LINK) { + long i; + looprec *l; + + i = intexpr(LINK); + if (LINK->t != NULL && LINK->t->kind == tokgosub) { + l = (looprec *)PhreeqcPtr->PHRQ_calloc(1, sizeof(looprec)); + if (l == NULL) { + PhreeqcPtr->malloc_error(); + } else { + l->next = loopbase; + loopbase = l; + l->kind = gosubloop; + l->homeline = stmtline; + l->hometok = LINK->t; + LINK->t = LINK->t->next; + } + } else + require(tokgoto, LINK); + if (i < 1) { + skiptoeos(LINK); + return; + } + while (i > 1 && !iseos(LINK)) { + require(toknum, LINK); + if (!iseos(LINK)) + require(tokcomma, LINK); + i--; + } + if (!iseos(LINK)) + cmdgoto(LINK); } -void PBasic:: -cmdgotoxy(struct LOC_exec *LINK) -{ - intexpr(LINK); - require(tokcomma, LINK); -} +void PBasic::cmddim(struct LOC_exec *LINK) { + long i, j, k; + varrec *v; + bool done; -void PBasic:: -cmdon(struct LOC_exec *LINK) -{ - long i; - looprec *l; - - i = intexpr(LINK); - if (LINK->t != NULL && LINK->t->kind == tokgosub) - { - l = (looprec *) PhreeqcPtr->PHRQ_calloc(1, sizeof(looprec)); - if (l == NULL) - { - PhreeqcPtr->malloc_error(); - } - else - { - l->next = loopbase; - loopbase = l; - l->kind = gosubloop; - l->homeline = stmtline; - l->hometok = LINK->t; - LINK->t = LINK->t->next; - } - } - else - require(tokgoto, LINK); - if (i < 1) - { - skiptoeos(LINK); - return; - } - while (i > 1 && !iseos(LINK)) - { - require(toknum, LINK); - if (!iseos(LINK)) - require(tokcomma, LINK); - i--; - } - if (!iseos(LINK)) - cmdgoto(LINK); -} - -void PBasic:: -cmddim(struct LOC_exec *LINK) -{ - long i, j, k; - varrec *v; - bool done; - - do - { - if (LINK->t == NULL || LINK->t->kind != tokvar) - snerr(": error in DIM command"); - v = LINK->t->UU.vp; - LINK->t = LINK->t->next; - if (v->numdims != 0) - { - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_ARRAY_ALREADY; - } - errormsg("Array already dimensioned before"); - } - j = 1; - i = 0; - require(toklp, LINK); - do - { - k = intexpr(LINK) + 1; - if (k < 1) - badsubscr(); - if (i >= maxdims) - badsubscr(); - i++; - v->dims[i - 1] = k; - j *= k; - done = (bool) (LINK->t != NULL && LINK->t->kind == tokrp); - if (!done) - require(tokcomma, LINK); - } - while (!done); - LINK->t = LINK->t->next; - v->numdims = (char) i; - if (v->stringvar) - { - v->UU.U1.sarr = (char **) PhreeqcPtr->PHRQ_malloc(j * sizeof(char *)); - if (!v->UU.U1.sarr) - { - PhreeqcPtr->malloc_error(); + do { + if (LINK->t == NULL || LINK->t->kind != tokvar) + snerr(": error in DIM command"); + v = LINK->t->UU.vp; + LINK->t = LINK->t->next; + if (v->numdims != 0) { + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_ARRAY_ALREADY; + } + errormsg("Array already dimensioned before"); + } + j = 1; + i = 0; + require(toklp, LINK); + do { + k = intexpr(LINK) + 1; + if (k < 1) + badsubscr(); + if (i >= maxdims) + badsubscr(); + i++; + v->dims[i - 1] = k; + j *= k; + done = (bool)(LINK->t != NULL && LINK->t->kind == tokrp); + if (!done) + require(tokcomma, LINK); + } while (!done); + LINK->t = LINK->t->next; + v->numdims = (char)i; + if (v->stringvar) { + v->UU.U1.sarr = (char **)PhreeqcPtr->PHRQ_malloc(j * sizeof(char *)); + if (!v->UU.U1.sarr) { + PhreeqcPtr->malloc_error(); #if !defined(R_SO) - exit(4); + exit(4); #endif - } - if (v->UU.U1.sarr == NULL) - PhreeqcPtr->malloc_error(); - for (i = 0; i < j; i++) - v->UU.U1.sarr[i] = NULL; - } - else - { - v->UU.U0.arr = (LDBLE *) PhreeqcPtr->PHRQ_malloc(j * sizeof(LDBLE)); - if (v->UU.U0.arr == NULL) - { - PhreeqcPtr->malloc_error(); - } - else - { - for (i = 0; i < j; i++) - v->UU.U0.arr[i] = 0.0; - } - } - if (!iseos(LINK)) - require(tokcomma, LINK); - } - while (!iseos(LINK)); + } + if (v->UU.U1.sarr == NULL) + PhreeqcPtr->malloc_error(); + for (i = 0; i < j; i++) + v->UU.U1.sarr[i] = NULL; + } else { + v->UU.U0.arr = (LDBLE *)PhreeqcPtr->PHRQ_malloc(j * sizeof(LDBLE)); + if (v->UU.U0.arr == NULL) { + PhreeqcPtr->malloc_error(); + } else { + for (i = 0; i < j; i++) + v->UU.U0.arr[i] = 0.0; + } + } + if (!iseos(LINK)) + require(tokcomma, LINK); + } while (!iseos(LINK)); } -void PBasic:: -cmderase(struct LOC_exec *LINK) -{ - varrec *v = NULL; - do - { - if (LINK->t == NULL || LINK->t->kind != tokvar) - { - snerr(": error in DIM command"); - } - else - { - v = LINK->t->UU.vp; - LINK->t = LINK->t->next; - clearvar(v); - if (!iseos(LINK)) require(tokcomma, LINK); - } - } - while (!iseos(LINK)); +void PBasic::cmderase(struct LOC_exec *LINK) { + varrec *v = NULL; + do { + if (LINK->t == NULL || LINK->t->kind != tokvar) { + snerr(": error in DIM command"); + } else { + v = LINK->t->UU.vp; + LINK->t = LINK->t->next; + clearvar(v); + if (!iseos(LINK)) + require(tokcomma, LINK); + } + } while (!iseos(LINK)); } +void PBasic::cmdpoke(struct LOC_exec *LINK) { + union { + long i; + char *c; + } trick; -void PBasic:: -cmdpoke(struct LOC_exec *LINK) -{ - union - { - long i; - char *c; - } trick; - -/* p2c: basic.p, line 2073: Note: Range checking is OFF [216] */ - trick.i = intexpr(LINK); - require(tokcomma, LINK); - *trick.c = (char) intexpr(LINK); -/* p2c: basic.p, line 2077: Note: Range checking is ON [216] */ + /* p2c: basic.p, line 2073: Note: Range checking is OFF [216] */ + trick.i = intexpr(LINK); + require(tokcomma, LINK); + *trick.c = (char)intexpr(LINK); + /* p2c: basic.p, line 2077: Note: Range checking is ON [216] */ } -void PBasic:: -exec(void) -{ - struct LOC_exec V; - V.gotoflag = false; - V.elseflag = false; - V.t = NULL; - char STR1[256] = {0}; +void PBasic::exec(void) { + struct LOC_exec V; + V.gotoflag = false; + V.elseflag = false; + V.t = NULL; + char STR1[256] = {0}; - try - { - do - { - do - { - V.gotoflag = false; - V.elseflag = false; - while (stmttok != NULL && stmttok->kind == tokcolon) - stmttok = stmttok->next; - V.t = stmttok; - if (V.t != NULL) - { - V.t = V.t->next; + try { + do { + do { + V.gotoflag = false; + V.elseflag = false; + while (stmttok != NULL && stmttok->kind == tokcolon) + stmttok = stmttok->next; + V.t = stmttok; + if (V.t != NULL) { + V.t = V.t->next; #if defined(PHREEQCI_GUI) - if (phreeqci_gui) - { - if (WaitForSingleObject(hInfiniteLoop, 0) == WAIT_OBJECT_0) - { - nIDErrPrompt = IDS_ERR_INFINITE_LOOP; - errormsg("Possible infinite loop"); - } - } + if (phreeqci_gui) { + if (WaitForSingleObject(hInfiniteLoop, 0) == WAIT_OBJECT_0) { + nIDErrPrompt = IDS_ERR_INFINITE_LOOP; + errormsg("Possible infinite loop"); + } + } #endif - switch (stmttok->kind) - { + switch (stmttok->kind) { - case tokrem: - /* blank case */ - break; + case tokrem: + /* blank case */ + break; - case toklist: - cmdlist(&V); - break; + case toklist: + cmdlist(&V); + break; - case tokrun: - cmdrun(&V); - break; + case tokrun: + cmdrun(&V); + break; - case toknew: - cmdnew(&V); - break; + case toknew: + cmdnew(&V); + break; - case tokload: - cmdload(false, stringexpr(STR1, &V), &V); - break; + case tokload: + cmdload(false, stringexpr(STR1, &V), &V); + break; - case tokmerge: - cmdload(true, stringexpr(STR1, &V), &V); - break; + case tokmerge: + cmdload(true, stringexpr(STR1, &V), &V); + break; - case toksave: - cmdsave(&V); - break; + case toksave: + cmdsave(&V); + break; - case tokbye: - cmdbye(); - break; + case tokbye: + cmdbye(); + break; - case tokdel: - cmddel(&V); - break; + case tokdel: + cmddel(&V); + break; - case tokrenum: - cmdrenum(&V); - break; + case tokrenum: + cmdrenum(&V); + break; - case toklet: - cmdlet(false, &V); - break; + case toklet: + cmdlet(false, &V); + break; - case tokvar: - cmdlet(true, &V); - break; + case tokvar: + cmdlet(true, &V); + break; - case tokprint: - cmdprint(&V); - break; + case tokprint: + cmdprint(&V); + break; - case tokpunch: - cmdpunch(&V); - break; + case tokpunch: + cmdpunch(&V); + break; - case tokput: - cmdput(&V); - break; + case tokput: + cmdput(&V); + break; - case tokput_: - cmdput_(&V); - break; + case tokput_: + cmdput_(&V); + break; - case tokchange_por: - cmdchange_por(&V); - break; + case tokchange_por: + cmdchange_por(&V); + break; - case tokchange_surf: - cmdchange_surf(&V); - break; + case tokchange_surf: + cmdchange_surf(&V); + break; #if defined PHREEQ98 || defined MULTICHART - case tokgraph_x: - cmdgraph_x(&V); - break; + case tokgraph_x: + cmdgraph_x(&V); + break; - case tokgraph_y: - cmdgraph_y(&V); - break; + case tokgraph_y: + cmdgraph_y(&V); + break; - case tokgraph_sy: - cmdgraph_sy(&V); - break; + case tokgraph_sy: + cmdgraph_sy(&V); + break; #endif #if defined MULTICHART - case tokplot_xy: - cmdplot_xy(&V); - break; + case tokplot_xy: + cmdplot_xy(&V); + break; #endif - case tokinput: - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_INPUT_NOTLEGAL; - errormsg ("Basic command INPUT is not a legal command in PHREEQC."); - } - else - { - error_msg ("Basic command INPUT is not a legal command in PHREEQC.", STOP); - } - break; + case tokinput: + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_INPUT_NOTLEGAL; + errormsg( + "Basic command INPUT is not a legal command in PHREEQC."); + } else { + error_msg( + "Basic command INPUT is not a legal command in PHREEQC.", + STOP); + } + break; - case tokgoto: - cmdgoto(&V); - break; + case tokgoto: + cmdgoto(&V); + break; - case tokif: - cmdif(&V); - break; + case tokif: + cmdif(&V); + break; - case tokelse: - cmdelse(&V); - break; + case tokelse: + cmdelse(&V); + break; - case tokend: - cmdend(&V); - break; + case tokend: + cmdend(&V); + break; - case tokstop: - P_escapecode = -20; - throw PBasicStop(); - //goto _Ltry1; - break; + case tokstop: + P_escapecode = -20; + throw PBasicStop(); + // goto _Ltry1; + break; - case tokfor: - cmdfor(&V); - break; + case tokfor: + cmdfor(&V); + break; - case toknext: - cmdnext(&V); - break; + case toknext: + cmdnext(&V); + break; - case tokwhile: - cmdwhile(&V); - break; + case tokwhile: + cmdwhile(&V); + break; - case tokwend: - cmdwend(&V); - break; + case tokwend: + cmdwend(&V); + break; - case tokgosub: - cmdgosub(&V); - break; + case tokgosub: + cmdgosub(&V); + break; - case tokreturn: - cmdreturn(&V); - break; + case tokreturn: + cmdreturn(&V); + break; - case tokread: - cmdread(&V); - break; + case tokread: + cmdread(&V); + break; - case tokdata: - cmddata(&V); - break; + case tokdata: + cmddata(&V); + break; - case tokrestore: - cmdrestore(&V); - break; + case tokrestore: + cmdrestore(&V); + break; - case tokgotoxy: - cmdgotoxy(&V); - break; + case tokgotoxy: + cmdgotoxy(&V); + break; - case tokon: - cmdon(&V); - break; + case tokon: + cmdon(&V); + break; - case tokdim: - cmddim(&V); - break; + case tokdim: + cmddim(&V); + break; - case tokerase: - cmderase(&V); - break; + case tokerase: + cmderase(&V); + break; - case tokpoke: - cmdpoke(&V); - break; + case tokpoke: + cmdpoke(&V); + break; - default: - if (phreeqci_gui) - { - _ASSERTE(nIDErrPrompt == 0); - nIDErrPrompt = IDS_ERR_ILLEGAL; - } - Utilities::strcat_safe(STR1, MAX_LENGTH, "Illegal command in line: "); - if (strcmp(inbuf, "run")) - Utilities::strcat_safe(STR1, MAX_LENGTH, inbuf); - errormsg(STR1); - break; - } - } - if (!V.elseflag && !iseos(&V)) - checkextra(&V); - stmttok = V.t; - } - while (V.t != NULL); - if (stmtline != NULL) - { - if (!V.gotoflag) - stmtline = stmtline->next; - if (stmtline != NULL) - stmttok = stmtline->txt; - } - } - while (stmtline != NULL); - } - catch (const PBasicStop&) - { - //_Ltry1: - if (P_escapecode == -20) - PhreeqcPtr->warning_msg("Break"); - /* printf("Break"); */ - else if (P_escapecode != 42) - { - switch (P_escapecode) - { + default: + if (phreeqci_gui) { + _ASSERTE(nIDErrPrompt == 0); + nIDErrPrompt = IDS_ERR_ILLEGAL; + } + Utilities::strcat_safe(STR1, MAX_LENGTH, + "Illegal command in line: "); + if (strcmp(inbuf, "run")) + Utilities::strcat_safe(STR1, MAX_LENGTH, inbuf); + errormsg(STR1); + break; + } + } + if (!V.elseflag && !iseos(&V)) + checkextra(&V); + stmttok = V.t; + } while (V.t != NULL); + if (stmtline != NULL) { + if (!V.gotoflag) + stmtline = stmtline->next; + if (stmtline != NULL) + stmttok = stmtline->txt; + } + } while (stmtline != NULL); + } catch (const PBasicStop &) { + //_Ltry1: + if (P_escapecode == -20) + PhreeqcPtr->warning_msg("Break"); + /* printf("Break"); */ + else if (P_escapecode != 42) { + switch (P_escapecode) { - case -4: - { - char * error_string = PhreeqcPtr->sformatf( "Integer overflow in BASIC line\n %ld %s", stmtline->num, stmtline->inbuf); - PhreeqcPtr->warning_msg(error_string); - } - break; + case -4: { + char *error_string = + PhreeqcPtr->sformatf("Integer overflow in BASIC line\n %ld %s", + stmtline->num, stmtline->inbuf); + PhreeqcPtr->warning_msg(error_string); + } break; - case -5: - { - char * error_string = PhreeqcPtr->sformatf( "Divide by zero in BASIC line\n %ld %s", stmtline->num, stmtline->inbuf); - PhreeqcPtr->warning_msg(error_string); - } - break; + case -5: { + char *error_string = + PhreeqcPtr->sformatf("Divide by zero in BASIC line\n %ld %s", + stmtline->num, stmtline->inbuf); + PhreeqcPtr->warning_msg(error_string); + } break; - case -6: - { - char * error_string = PhreeqcPtr->sformatf( "Real math overflow in BASIC line\n %ld %s", stmtline->num, stmtline->inbuf); - PhreeqcPtr->warning_msg(error_string); - } - break; + case -6: { + char *error_string = + PhreeqcPtr->sformatf("Real math overflow in BASIC line\n %ld %s", + stmtline->num, stmtline->inbuf); + PhreeqcPtr->warning_msg(error_string); + } break; - case -7: - { - char * error_string = PhreeqcPtr->sformatf( "Real math underflow in BASIC line\n %ld %s", stmtline->num, stmtline->inbuf); - PhreeqcPtr->warning_msg(error_string); - } - break; + case -7: { + char *error_string = + PhreeqcPtr->sformatf("Real math underflow in BASIC line\n %ld %s", + stmtline->num, stmtline->inbuf); + PhreeqcPtr->warning_msg(error_string); + } break; - case -8: - case -19: - case -18: - case -17: - case -16: - case -15: - { - char * error_string = PhreeqcPtr->sformatf( "Value range error in BASIC line\n %ld %s", stmtline->num, stmtline->inbuf); - PhreeqcPtr->warning_msg(error_string); - } - break; + case -8: + case -19: + case -18: + case -17: + case -16: + case -15: { + char *error_string = + PhreeqcPtr->sformatf("Value range error in BASIC line\n %ld %s", + stmtline->num, stmtline->inbuf); + PhreeqcPtr->warning_msg(error_string); + } break; - case -10: - { - char * error_string = PhreeqcPtr->sformatf("I/O Error %d", (int) P_ioresult); - PhreeqcPtr->warning_msg(error_string); - } - break; + case -10: { + char *error_string = + PhreeqcPtr->sformatf("I/O Error %d", (int)P_ioresult); + PhreeqcPtr->warning_msg(error_string); + } break; - default: - if (EXCP_LINE != -1) - { - char * error_string = PhreeqcPtr->sformatf( "%12ld\n", EXCP_LINE); - PhreeqcPtr->warning_msg(error_string); - } - _Escape(P_escapecode); - break; - } - } - if (stmtline != NULL) - { - if (phreeqci_gui) - { - _ASSERTE(nErrLineNumber == 0); - nErrLineNumber = stmtline->num; - } - else - { - char * error_string = PhreeqcPtr->sformatf( " in BASIC line\n %ld %s", stmtline->num, stmtline->inbuf); - error_msg(error_string, CONTINUE); - } - } - } // end catch -} /*exec */ + default: + if (EXCP_LINE != -1) { + char *error_string = PhreeqcPtr->sformatf("%12ld\n", EXCP_LINE); + PhreeqcPtr->warning_msg(error_string); + } + _Escape(P_escapecode); + break; + } + } + if (stmtline != NULL) { + if (phreeqci_gui) { + _ASSERTE(nErrLineNumber == 0); + nErrLineNumber = stmtline->num; + } else { + char *error_string = PhreeqcPtr->sformatf( + " in BASIC line\n %ld %s", stmtline->num, stmtline->inbuf); + error_msg(error_string, CONTINUE); + } + } + } // end catch +} /*exec */ -int PBasic:: -free_dim_stringvar(varrec *l_varbase) -{ - int i, k; - if (l_varbase->numdims > 0) - { - k = 1; - for (i = 0; i < l_varbase->numdims; i++) - { - k = k * (l_varbase->dims[i]); - } - for (i = 0; i < k; i++) - { - PhreeqcPtr->free_check_null(l_varbase->UU.U1.sarr[i]); - } - l_varbase->UU.U1.sarr = (char **) PhreeqcPtr->free_check_null(l_varbase->UU.U1.sarr); - } - return (OK); +int PBasic::free_dim_stringvar(varrec *l_varbase) { + int i, k; + if (l_varbase->numdims > 0) { + k = 1; + for (i = 0; i < l_varbase->numdims; i++) { + k = k * (l_varbase->dims[i]); + } + for (i = 0; i < k; i++) { + PhreeqcPtr->free_check_null(l_varbase->UU.U1.sarr[i]); + } + l_varbase->UU.U1.sarr = + (char **)PhreeqcPtr->free_check_null(l_varbase->UU.U1.sarr); + } + return (OK); } #if defined MULTICHART -void PBasic:: -cmdplot_xy(struct LOC_exec *LINK) -{ - bool semiflag; - valrec n[2]; +void PBasic::cmdplot_xy(struct LOC_exec *LINK) { + bool semiflag; + valrec n[2]; - char STR[2][256]; - int i = 0; - semiflag = false; + char STR[2][256]; + int i = 0; + semiflag = false; - while (!iseos(LINK) && i < 2) - { - semiflag = false; - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - semiflag = true; - LINK->t = LINK->t->next; - i++; - continue; - } - n[i] = expr(LINK); - if (n[i].stringval) - { - Utilities::strcpy_safe(STR[i], MAX_LENGTH, n[i].UU.sval); - PhreeqcPtr->PHRQ_free(n[i].UU.sval); - } - else - numtostr(STR[i], n[i].UU.val); - } + while (!iseos(LINK) && i < 2) { + semiflag = false; + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + semiflag = true; + LINK->t = LINK->t->next; + i++; + continue; + } + n[i] = expr(LINK); + if (n[i].stringval) { + Utilities::strcpy_safe(STR[i], MAX_LENGTH, n[i].UU.sval); + PhreeqcPtr->PHRQ_free(n[i].UU.sval); + } else + numtostr(STR[i], n[i].UU.val); + } - ChartObject *chart = PhreeqcPtr->chart_handler.Get_current_chart(); - if (chart == NULL) return; + ChartObject *chart = PhreeqcPtr->chart_handler.Get_current_chart(); + if (chart == NULL) + return; - std::string x_str(STR[0]), y_str(STR[1]); + std::string x_str(STR[0]), y_str(STR[1]); -// Code formerly in PlotXY, included here - { + // Code formerly in PlotXY, included here + { - bool new_sim = false, new_trans = false; + bool new_sim = false, new_trans = false; - if (chart->Get_FirstCallToUSER_GRAPH() && chart->Get_colnr() == 0) - chart->Set_prev_sim_no(PhreeqcPtr->simulation); - else - chart->Set_prev_sim_no(PhreeqcPtr->simulation); + if (chart->Get_FirstCallToUSER_GRAPH() && chart->Get_colnr() == 0) + chart->Set_prev_sim_no(PhreeqcPtr->simulation); + else + chart->Set_prev_sim_no(PhreeqcPtr->simulation); - // Add a curve if necessary - if ((int) chart->Get_Curves().size() == chart->Get_colnr()) - { - std::string head(""); - if (chart->Get_new_headings().size() > 0) - { - head = chart->Get_new_headings()[0]; - chart->Get_new_headings().erase(chart->Get_new_headings().begin()); - } - if (chart->Get_new_plotxy_curves().size() > 0) - { - // find plotxy curve definitions - chart->Add_curve(true, head, - chart->Get_new_plotxy_curves()[0].Get_line_w(), - chart->Get_new_plotxy_curves()[0].Get_symbol(), - chart->Get_new_plotxy_curves()[0].Get_symbol_size(), - chart->Get_new_plotxy_curves()[0].Get_y_axis(), - chart->Get_new_plotxy_curves()[0].Get_color() - ); - // pop plotxy curve definition - chart->Get_new_plotxy_curves().erase(chart->Get_new_plotxy_curves().begin()); - } - else - { - chart->Add_curve(true, head); - } - chart->Set_curve_added(true); - } + // Add a curve if necessary + if ((int)chart->Get_Curves().size() == chart->Get_colnr()) { + std::string head(""); + if (chart->Get_new_headings().size() > 0) { + head = chart->Get_new_headings()[0]; + chart->Get_new_headings().erase(chart->Get_new_headings().begin()); + } + if (chart->Get_new_plotxy_curves().size() > 0) { + // find plotxy curve definitions + chart->Add_curve(true, head, + chart->Get_new_plotxy_curves()[0].Get_line_w(), + chart->Get_new_plotxy_curves()[0].Get_symbol(), + chart->Get_new_plotxy_curves()[0].Get_symbol_size(), + chart->Get_new_plotxy_curves()[0].Get_y_axis(), + chart->Get_new_plotxy_curves()[0].Get_color()); + // pop plotxy curve definition + chart->Get_new_plotxy_curves().erase( + chart->Get_new_plotxy_curves().begin()); + } else { + chart->Add_curve(true, head); + } + chart->Set_curve_added(true); + } - if (x_str.size() > 0 && y_str.size() > 0) - { - chart->Get_Curves()[chart->Get_colnr()]->Get_x().push_back(atof(x_str.c_str())); - chart->Get_Curves()[chart->Get_colnr()]->Get_y().push_back(atof(y_str.c_str())); - chart->Set_point_added(true); + if (x_str.size() > 0 && y_str.size() > 0) { + chart->Get_Curves()[chart->Get_colnr()]->Get_x().push_back( + atof(x_str.c_str())); + chart->Get_Curves()[chart->Get_colnr()]->Get_y().push_back( + atof(y_str.c_str())); + chart->Set_point_added(true); - // Mark added curve for first point, might have been invisible in DefineCurves - if (chart->Get_Curves()[chart->Get_colnr()]->Get_x().size() == 1) - chart->Set_curve_added(true); - } - } - chart->Set_colnr(chart->Get_colnr() + 1); + // Mark added curve for first point, might have been invisible in + // DefineCurves + if (chart->Get_Curves()[chart->Get_colnr()]->Get_x().size() == 1) + chart->Set_curve_added(true); + } + } + chart->Set_colnr(chart->Get_colnr() + 1); } -void PBasic:: -cmdgraph_x(struct LOC_exec *LINK) -{ - bool semiflag; - valrec n; +void PBasic::cmdgraph_x(struct LOC_exec *LINK) { + bool semiflag; + valrec n; - semiflag = false; + semiflag = false; - ChartObject *chart = PhreeqcPtr->chart_handler.Get_current_chart(); - if (chart == NULL) return; + ChartObject *chart = PhreeqcPtr->chart_handler.Get_current_chart(); + if (chart == NULL) + return; - while (!iseos(LINK)) - { - semiflag = false; - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - semiflag = true; - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); + while (!iseos(LINK)) { + semiflag = false; + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + semiflag = true; + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); - if (n.stringval) - { - if (strlen(n.UU.sval) > 0) - { - chart->Set_graph_x(atof(n.UU.sval)); - } - PhreeqcPtr->PHRQ_free(n.UU.sval); - } - else - chart->Set_graph_x(n.UU.val); - } - if ((int) chart->Get_Curves().size() == chart->Get_colnr()) - { - if (chart->Get_new_headings().size() > 0) - { - // remove x heading - //if (chart->Get_colnr() == chart->Get_ColumnOffset()) - { - chart->Get_new_headings().erase(chart->Get_new_headings().begin()); - } - } - } + if (n.stringval) { + if (strlen(n.UU.sval) > 0) { + chart->Set_graph_x(atof(n.UU.sval)); + } + PhreeqcPtr->PHRQ_free(n.UU.sval); + } else + chart->Set_graph_x(n.UU.val); + } + if ((int)chart->Get_Curves().size() == chart->Get_colnr()) { + if (chart->Get_new_headings().size() > 0) { + // remove x heading + // if (chart->Get_colnr() == chart->Get_ColumnOffset()) + { chart->Get_new_headings().erase(chart->Get_new_headings().begin()); } + } + } } -void PBasic:: -cmdgraph_y(struct LOC_exec *LINK) -{ - bool semiflag; - valrec n; +void PBasic::cmdgraph_y(struct LOC_exec *LINK) { + bool semiflag; + valrec n; - semiflag = false; + semiflag = false; - ChartObject *chart = PhreeqcPtr->chart_handler.Get_current_chart(); - if (chart == NULL) return; + ChartObject *chart = PhreeqcPtr->chart_handler.Get_current_chart(); + if (chart == NULL) + return; - while (!iseos(LINK)) - { - semiflag = false; - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - semiflag = true; - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); + while (!iseos(LINK)) { + semiflag = false; + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + semiflag = true; + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); - // wait until x value is known before storing in curve - if (n.stringval) - { - if (strlen(n.UU.sval) > 0) - { - chart->Get_graph_y()[chart->Get_colnr()] = atof(n.UU.sval); - } - PhreeqcPtr->PHRQ_free(n.UU.sval); - } - else - { - chart->Get_graph_y()[chart->Get_colnr()] = n.UU.val; - } - chart->Set_point_added(true); + // wait until x value is known before storing in curve + if (n.stringval) { + if (strlen(n.UU.sval) > 0) { + chart->Get_graph_y()[chart->Get_colnr()] = atof(n.UU.sval); + } + PhreeqcPtr->PHRQ_free(n.UU.sval); + } else { + chart->Get_graph_y()[chart->Get_colnr()] = n.UU.val; + } + chart->Set_point_added(true); - // Add a new curve if necessary - if ((int) chart->Get_Curves().size() == chart->Get_colnr()) - { - if (chart->Get_new_headings().size() > 0) - { - chart->Add_curve(false, chart->Get_new_headings()[0]); - chart->Get_new_headings().erase(chart->Get_new_headings().begin()); - } - else - { - chart->Add_curve(false); - } - chart->Set_curve_added(true); - } - chart->Set_colnr(chart->Get_colnr() + 1); - } + // Add a new curve if necessary + if ((int)chart->Get_Curves().size() == chart->Get_colnr()) { + if (chart->Get_new_headings().size() > 0) { + chart->Add_curve(false, chart->Get_new_headings()[0]); + chart->Get_new_headings().erase(chart->Get_new_headings().begin()); + } else { + chart->Add_curve(false); + } + chart->Set_curve_added(true); + } + chart->Set_colnr(chart->Get_colnr() + 1); + } } -void PBasic:: -cmdgraph_sy(struct LOC_exec *LINK) -{ - bool semiflag; - valrec n; +void PBasic::cmdgraph_sy(struct LOC_exec *LINK) { + bool semiflag; + valrec n; - semiflag = false; + semiflag = false; - ChartObject *chart = PhreeqcPtr->chart_handler.Get_current_chart(); - if (chart == NULL) return; + ChartObject *chart = PhreeqcPtr->chart_handler.Get_current_chart(); + if (chart == NULL) + return; - while (!iseos(LINK)) - { - semiflag = false; - if ((unsigned long) LINK->t->kind < 32 && - ((1L << ((long) LINK->t->kind)) & - ((1L << ((long) toksemi)) | (1L << ((long) tokcomma)))) != 0) - { - semiflag = true; - LINK->t = LINK->t->next; - continue; - } - n = expr(LINK); + while (!iseos(LINK)) { + semiflag = false; + if ((unsigned long)LINK->t->kind < 32 && + ((1L << ((long)LINK->t->kind)) & + ((1L << ((long)toksemi)) | (1L << ((long)tokcomma)))) != 0) { + semiflag = true; + LINK->t = LINK->t->next; + continue; + } + n = expr(LINK); - chart->Get_secondary_y()[chart->Get_colnr()] = true; + chart->Get_secondary_y()[chart->Get_colnr()] = true; - // wait until x value is known before storing in curve - if (n.stringval) - { - if (strlen(n.UU.sval) > 0) - { - chart->Get_graph_y()[chart->Get_colnr()] = atof(n.UU.sval); - } - PhreeqcPtr->PHRQ_free(n.UU.sval); - } - else - chart->Get_graph_y()[chart->Get_colnr()] = n.UU.val; - chart->Set_point_added(true); - // Add a new curve if necessary - if ((int) chart->Get_Curves().size() == chart->Get_colnr()) - { - if (chart->Get_new_headings().size() > 0) - { - chart->Add_curve(false, chart->Get_new_headings()[0]); - chart->Get_new_headings().erase(chart->Get_new_headings().begin()); - } - else - { - chart->Add_curve(false); - } - chart->Set_curve_added(true); - } - chart->Set_colnr(chart->Get_colnr() + 1); - } + // wait until x value is known before storing in curve + if (n.stringval) { + if (strlen(n.UU.sval) > 0) { + chart->Get_graph_y()[chart->Get_colnr()] = atof(n.UU.sval); + } + PhreeqcPtr->PHRQ_free(n.UU.sval); + } else + chart->Get_graph_y()[chart->Get_colnr()] = n.UU.val; + chart->Set_point_added(true); + // Add a new curve if necessary + if ((int)chart->Get_Curves().size() == chart->Get_colnr()) { + if (chart->Get_new_headings().size() > 0) { + chart->Add_curve(false, chart->Get_new_headings()[0]); + chart->Get_new_headings().erase(chart->Get_new_headings().begin()); + } else { + chart->Add_curve(false); + } + chart->Set_curve_added(true); + } + chart->Set_colnr(chart->Get_colnr() + 1); + } } #endif // MULTICHART /* In case your system lacks these... */ -long PBasic:: -my_labs(long l_x) -{ - return ((l_x > 0) ? l_x : -l_x); -} - +long PBasic::my_labs(long l_x) { return ((l_x > 0) ? l_x : -l_x); } /* #define __STDC__ */ /* PHREEQ98 */ -void * PBasic:: -my_memmove(void * d, Const void * l_s, size_t n) -{ - char *dd = (char *) d, *ss = (char *) l_s; - if (dd < ss || (unsigned int) (dd - ss) >= n) - { - memcpy(dd, ss, n); - } - else if (n > 0) - { - dd += n; - ss += n; - while (n-- > 0) - *--dd = *--ss; - } - return d; +void *PBasic::my_memmove(void *d, Const void *l_s, size_t n) { + char *dd = (char *)d, *ss = (char *)l_s; + if (dd < ss || (unsigned int)(dd - ss) >= n) { + memcpy(dd, ss, n); + } else if (n > 0) { + dd += n; + ss += n; + while (n-- > 0) + *--dd = *--ss; + } + return d; } -void * PBasic:: -my_memcpy(void * d, Const void * l_s, size_t n) -{ - char *ss = (char *) l_s, *dd = (char *) d; - while (n-- > 0) - *dd++ = *ss++; - return d; +void *PBasic::my_memcpy(void *d, Const void *l_s, size_t n) { + char *ss = (char *)l_s, *dd = (char *)d; + while (n-- > 0) + *dd++ = *ss++; + return d; } -int PBasic:: -my_memcmp(Const void * s1, Const void * s2, size_t n) -{ - char *a = (char *) s1, *b = (char *) s2; - int i; - while (n-- > 0) - if ((i = (*a++) - (*b++)) != 0) - return i; - return 0; +int PBasic::my_memcmp(Const void *s1, Const void *s2, size_t n) { + char *a = (char *)s1, *b = (char *)s2; + int i; + while (n-- > 0) + if ((i = (*a++) - (*b++)) != 0) + return i; + return 0; } -void * PBasic:: -my_memset(void * d, int c, size_t n) -{ - char *dd = (char *) d; - while (n-- > 0) - *dd++ = (char) c; - return d; +void *PBasic::my_memset(void *d, int c, size_t n) { + char *dd = (char *)d; + while (n-- > 0) + *dd++ = (char)c; + return d; } -int PBasic:: -my_toupper(int c) -{ - if (islower(c)) - return _toupper(c); - else - return c; +int PBasic::my_toupper(int c) { + if (islower(c)) + return _toupper(c); + else + return c; } -int PBasic:: -my_tolower(int c) -{ - if (isupper(c)) - return _tolower(c); - else - return c; +int PBasic::my_tolower(int c) { + if (isupper(c)) + return _tolower(c); + else + return c; } -long PBasic:: -ipow(long a, long b) -{ - long v; +long PBasic::ipow(long a, long b) { + long v; - if (a == 0 || a == 1) - return a; - if (a == -1) - return (b & 1) ? -1 : 1; - if (b < 0) - return 0; - if (a == 2) - return 1L << b; - v = (b & 1) ? a : 1; - while ((b >>= 1) > 0) - { - a *= a; - if (b & 1) - v *= a; - } - return v; + if (a == 0 || a == 1) + return a; + if (a == -1) + return (b & 1) ? -1 : 1; + if (b < 0) + return 0; + if (a == 2) + return 1L << b; + v = (b & 1) ? a : 1; + while ((b >>= 1) > 0) { + a *= a; + if (b & 1) + v *= a; + } + return v; } /* Common string functions: */ /* Store in "ret" the substring of length "len" starting from "pos" (1-based). Store a shorter or null string if out-of-range. Return "ret". */ -char * PBasic:: -strsub(char *ret, char *l_s, int pos, - int len) -{ - char *s2; +char *PBasic::strsub(char *ret, char *l_s, int pos, int len) { + char *s2; - if (--pos < 0 || len <= 0) - { - *ret = 0; - return ret; - } - while (pos > 0) - { - if (!*l_s++) - { - *ret = 0; - return ret; - } - pos--; - } - s2 = ret; - while (--len >= 0) - { - if (!(*s2++ = *l_s++)) - return ret; - } - *s2 = 0; - return ret; + if (--pos < 0 || len <= 0) { + *ret = 0; + return ret; + } + while (pos > 0) { + if (!*l_s++) { + *ret = 0; + return ret; + } + pos--; + } + s2 = ret; + while (--len >= 0) { + if (!(*s2++ = *l_s++)) + return ret; + } + *s2 = 0; + return ret; } /* Return the index of the first occurrence of "pat" as a substring of "s", starting at index "pos" (1-based). Result is 1-based, 0 if not found. */ -int PBasic:: -strpos2(char *l_s, char *pat, int pos) -{ - char *cp, ch; - int slen; +int PBasic::strpos2(char *l_s, char *pat, int pos) { + char *cp, ch; + int slen; - if (--pos < 0) - return 0; - slen = (int) strlen(l_s) - pos; - cp = l_s + pos; - if (!(ch = *pat++)) - return 0; - pos = (int) strlen(pat); - slen -= pos; - while (--slen >= 0) - { - if (*cp++ == ch && !strncmp(cp, pat, pos)) - return (int) (cp - l_s); - } - return 0; + if (--pos < 0) + return 0; + slen = (int)strlen(l_s) - pos; + cp = l_s + pos; + if (!(ch = *pat++)) + return 0; + pos = (int)strlen(pat); + slen -= pos; + while (--slen >= 0) { + if (*cp++ == ch && !strncmp(cp, pat, pos)) + return (int)(cp - l_s); + } + return 0; } /* Case-insensitive version of strcmp. */ -int PBasic:: -strcicmp(char *s1, char *s2) -{ - unsigned char c1, c2; +int PBasic::strcicmp(char *s1, char *s2) { + unsigned char c1, c2; - while (*s1) - { - if (*s1++ != *s2++) - { - if (!s2[-1]) - return 1; - c1 = (unsigned char) toupper(s1[-1]); - c2 = (unsigned char) toupper(s2[-1]); - if (c1 != c2) - return c1 - c2; - } - } - if (*s2) - return -1; - return 0; + while (*s1) { + if (*s1++ != *s2++) { + if (!s2[-1]) + return 1; + c1 = (unsigned char)toupper(s1[-1]); + c2 = (unsigned char)toupper(s2[-1]); + if (c1 != c2) + return c1 - c2; + } + } + if (*s2) + return -1; + return 0; } /* HP and Turbo Pascal string functions: */ /* Trim blanks at left end of string. */ -char * PBasic:: -strltrim(char *l_s) -{ - while (Isspace((int) *l_s++)); - return l_s - 1; +char *PBasic::strltrim(char *l_s) { + while (Isspace((int)*l_s++)) + ; + return l_s - 1; } /* Trim blanks at right end of string. */ -char * PBasic:: -strrtrim(char *l_s) -{ - char *s2 = l_s; +char *PBasic::strrtrim(char *l_s) { + char *s2 = l_s; - if (!*l_s) - return l_s; - while (*++s2); - while (s2 > l_s && Isspace((int) *--s2)) - *s2 = 0; - return l_s; + if (!*l_s) + return l_s; + while (*++s2) + ; + while (s2 > l_s && Isspace((int)*--s2)) + *s2 = 0; + return l_s; } /* Store in "ret" string "s" with enough pad chars added to reach "size". */ @@ -7609,171 +6500,135 @@ strrtrim(char *l_s) /* Copy the substring of length "len" from index "spos" of "s" (1-based) to index "dpos" of "d", lengthening "d" if necessary. Length and indices must be in-range. */ -void PBasic:: -strmove(int len, char *l_s, int spos, - char *d, int dpos) -{ - l_s += (size_t)spos - 1; - d += (size_t)dpos - 1; - while (*d && --len >= 0) - *d++ = *l_s++; - if (len > 0) - { - while (--len >= 0) - *d++ = *l_s++; - *d = 0; - } +void PBasic::strmove(int len, char *l_s, int spos, char *d, int dpos) { + l_s += (size_t)spos - 1; + d += (size_t)dpos - 1; + while (*d && --len >= 0) + *d++ = *l_s++; + if (len > 0) { + while (--len >= 0) + *d++ = *l_s++; + *d = 0; + } } /* Insert string "src" at index "pos" of "dst". */ -void PBasic:: -strinsert(char *src, char *dst, int pos) -{ - int slen, dlen; +void PBasic::strinsert(char *src, char *dst, int pos) { + int slen, dlen; - if (--pos < 0) - return; - dlen = (int) strlen(dst); - dst += dlen; - dlen -= pos; - if (dlen <= 0) - { - strcpy(dst, src); - return; - } - slen = (int) strlen(src); - do - { - dst[slen] = *dst; - --dst; - } - while (--dlen >= 0); - dst++; - while (--slen >= 0) - *dst++ = *src++; + if (--pos < 0) + return; + dlen = (int)strlen(dst); + dst += dlen; + dlen -= pos; + if (dlen <= 0) { + strcpy(dst, src); + return; + } + slen = (int)strlen(src); + do { + dst[slen] = *dst; + --dst; + } while (--dlen >= 0); + dst++; + while (--slen >= 0) + *dst++ = *src++; } /* File functions */ /* Peek at next character of input stream; return EOF at end-of-file. */ -int PBasic:: -P_peek(FILE * f) -{ - int ch; +int PBasic::P_peek(FILE *f) { + int ch; - ch = getc(f); - if (ch == EOF) - return EOF; - ungetc(ch, f); - return (ch == '\n') ? ' ' : ch; + ch = getc(f); + if (ch == EOF) + return EOF; + ungetc(ch, f); + return (ch == '\n') ? ' ' : ch; } /* Check if at end of file, using Pascal "eof" semantics. End-of-file for stdin is broken; remove the special case for it to be broken in a different way. */ /*int P_eof(FILE *f)*/ -int PBasic:: -P_eof(void) -{ - return 0; -} +int PBasic::P_eof(void) { return 0; } /* Check if at end of line (or end of entire file). */ -int PBasic:: -P_eoln(FILE * f) -{ - int ch; +int PBasic::P_eoln(FILE *f) { + int ch; - ch = getc(f); - if (ch == EOF) - return 1; - ungetc(ch, f); - return (ch == '\n'); + ch = getc(f); + if (ch == EOF) + return 1; + ungetc(ch, f); + return (ch == '\n'); } /* Read a packed array of characters from a file. */ -void PBasic:: -P_readpaoc(FILE * f, char *l_s, int len) -{ - int ch; +void PBasic::P_readpaoc(FILE *f, char *l_s, int len) { + int ch; - for (;;) - { - if (len <= 0) - return; - ch = getc(f); - if (ch == EOF || ch == '\n') - break; - *l_s++ = (char) ch; - --len; - } - while (--len >= 0) - *l_s++ = ' '; - if (ch != EOF) - ungetc(ch, f); + for (;;) { + if (len <= 0) + return; + ch = getc(f); + if (ch == EOF || ch == '\n') + break; + *l_s++ = (char)ch; + --len; + } + while (--len >= 0) + *l_s++ = ' '; + if (ch != EOF) + ungetc(ch, f); } -void PBasic:: -P_readlnpaoc(FILE * f, char *l_s, int len) -{ - int ch; +void PBasic::P_readlnpaoc(FILE *f, char *l_s, int len) { + int ch; - for (;;) - { - ch = getc(f); - if (ch == EOF || ch == '\n') - break; - if (len > 0) - { - *l_s++ = (char) ch; - --len; - } - } - while (--len >= 0) - *l_s++ = ' '; + for (;;) { + ch = getc(f); + if (ch == EOF || ch == '\n') + break; + if (len > 0) { + *l_s++ = (char)ch; + --len; + } + } + while (--len >= 0) + *l_s++ = ' '; } /* Compute maximum legal "seek" index in file (0-based). */ -long PBasic:: -P_maxpos(FILE * f) -{ - long savepos = ftell(f); - long val; +long PBasic::P_maxpos(FILE *f) { + long savepos = ftell(f); + long val; - if (fseek(f, 0L, SEEK_END)) - return -1; - val = ftell(f); - if (fseek(f, savepos, SEEK_SET)) - return -1; - return val; + if (fseek(f, 0L, SEEK_END)) + return -1; + val = ftell(f); + if (fseek(f, savepos, SEEK_SET)) + return -1; + return val; } /* Use packed array of char for a file name. */ -char * PBasic:: -P_trimname(char * fn, int len) -{ - char *cp = fnbuf; +char *PBasic::P_trimname(char *fn, int len) { + char *cp = fnbuf; - while (--len >= 0 && *fn && !isspace((int) *fn)) - *cp++ = *fn++; - *cp = 0; - return fnbuf; + while (--len >= 0 && *fn && !isspace((int)*fn)) + *cp++ = *fn++; + *cp = 0; + return fnbuf; } /* Pascal's "memavail" doesn`t make much sense in Unix with virtual memory. We fix memory size as 10Meg as a reasonable compromise. */ -long PBasic:: -memavail(void) -{ - return 10000000; /* worry about this later! */ -} +long PBasic::memavail(void) { return 10000000; /* worry about this later! */ } -long PBasic:: -maxavail(void) -{ - return memavail(); -} +long PBasic::maxavail(void) { return memavail(); } /* Sets are stored as an array of longs. S[0] is the size of the set; S[N] is the n`th 32-bit chunk of the set. S[0] equals the maximum @@ -7783,95 +6638,88 @@ maxavail(void) the lowest five bits of the first long are unused and always zero.) */ /* (Sets with 32 or fewer elements are normally stored as plain longs.) */ -long * PBasic:: -P_setunion(long *d, long *s1, long *s2) /* d := s1 + s2 */ +long *PBasic::P_setunion(long *d, long *s1, long *s2) /* d := s1 + s2 */ { - long *dbase = d++; - int sz1 = *s1++, sz2 = *s2++; - while (sz1 > 0 && sz2 > 0) - { - *d++ = *s1++ | *s2++; - sz1--, sz2--; - } - while (--sz1 >= 0) - *d++ = *s1++; - while (--sz2 >= 0) - *d++ = *s2++; - *dbase = (int) (d - dbase - 1); - return dbase; + long *dbase = d++; + int sz1 = *s1++, sz2 = *s2++; + while (sz1 > 0 && sz2 > 0) { + *d++ = *s1++ | *s2++; + sz1--, sz2--; + } + while (--sz1 >= 0) + *d++ = *s1++; + while (--sz2 >= 0) + *d++ = *s2++; + *dbase = (int)(d - dbase - 1); + return dbase; } -long * PBasic:: -P_setint(long *d, long *s1, long *s2) /* d := s1 * s2 */ +long *PBasic::P_setint(long *d, long *s1, long *s2) /* d := s1 * s2 */ { - long *dbase = d++; - int sz1 = *s1++, sz2 = *s2++; - while (--sz1 >= 0 && --sz2 >= 0) - *d++ = *s1++ & *s2++; - while (--d > dbase && !*d); - *dbase = (int) (d - dbase); - return dbase; + long *dbase = d++; + int sz1 = *s1++, sz2 = *s2++; + while (--sz1 >= 0 && --sz2 >= 0) + *d++ = *s1++ & *s2++; + while (--d > dbase && !*d) + ; + *dbase = (int)(d - dbase); + return dbase; } -long * PBasic:: -P_setdiff(long *d, long *s1, long *s2) /* d := s1 - s2 */ +long *PBasic::P_setdiff(long *d, long *s1, long *s2) /* d := s1 - s2 */ { - long *dbase = d++; - int sz1 = *s1++, sz2 = *s2++; - while (--sz1 >= 0 && --sz2 >= 0) - *d++ = *s1++ & ~*s2++; - if (sz1 >= 0) - { - while (sz1-- >= 0) - *d++ = *s1++; - } - while (--d > dbase && !*d); - *dbase = (int) (d - dbase); - return dbase; + long *dbase = d++; + int sz1 = *s1++, sz2 = *s2++; + while (--sz1 >= 0 && --sz2 >= 0) + *d++ = *s1++ & ~*s2++; + if (sz1 >= 0) { + while (sz1-- >= 0) + *d++ = *s1++; + } + while (--d > dbase && !*d) + ; + *dbase = (int)(d - dbase); + return dbase; } -long * PBasic:: -P_setxor(long *d, long *s1, long *s2) /* d := s1 / s2 */ +long *PBasic::P_setxor(long *d, long *s1, long *s2) /* d := s1 / s2 */ { - long *dbase = d++; - int sz1 = *s1++, sz2 = *s2++; - while (sz1 > 0 && sz2 > 0) - { - *d++ = *s1++ ^ *s2++; - sz1--, sz2--; - } - while (--sz1 >= 0) - *d++ = *s1++; - while (--sz2 >= 0) - *d++ = *s2++; - while (--d > dbase && !*d); - *dbase = (int) (d - dbase); - return dbase; + long *dbase = d++; + int sz1 = *s1++, sz2 = *s2++; + while (sz1 > 0 && sz2 > 0) { + *d++ = *s1++ ^ *s2++; + sz1--, sz2--; + } + while (--sz1 >= 0) + *d++ = *s1++; + while (--sz2 >= 0) + *d++ = *s2++; + while (--d > dbase && !*d) + ; + *dbase = (int)(d - dbase); + return dbase; } -long * PBasic:: -P_addset(long *l_s, unsigned val) /* s := s + [val] */ +long *PBasic::P_addset(long *l_s, unsigned val) /* s := s + [val] */ { - long *sbase = l_s; - int bit, size; - bit = val % SETBITS; - val /= SETBITS; - size = *l_s; - if ((long) ++val > size) - { - l_s += size; - while ((long) val > size) - *++l_s = 0, size++; - *sbase = size; - } - else - l_s += val; - *l_s |= 1L << bit; - return sbase; + long *sbase = l_s; + int bit, size; + bit = val % SETBITS; + val /= SETBITS; + size = *l_s; + if ((long)++val > size) { + l_s += size; + while ((long)val > size) + *++l_s = 0, size++; + *sbase = size; + } else + l_s += val; + *l_s |= 1L << bit; + return sbase; } -//long * PBasic:: -//P_addsetr(long *l_s, unsigned v1, unsigned v2) /* s := s + [v1..v2] */ +// long * PBasic:: +// P_addsetr(long *l_s, unsigned v1, unsigned v2) /* s := s + [v1..v2] */ //{ // long *sbase = l_s; // int b1, b2, size; @@ -7903,448 +6751,632 @@ P_addset(long *l_s, unsigned val) /* s := s + [val] */ // *l_s |= ~((-2L) << b2); // } // return sbase; -//} +// } -long * PBasic:: -P_remset(long *l_s, unsigned val) /* s := s - [val] */ +long *PBasic::P_remset(long *l_s, unsigned val) /* s := s - [val] */ { - int bit; - bit = val % SETBITS; - val /= SETBITS; - if ((long) ++val <= *l_s) - { - if (!(l_s[val] &= ~(1L << bit))) - while (*l_s && !l_s[*l_s]) - (*l_s)--; - } - return l_s; + int bit; + bit = val % SETBITS; + val /= SETBITS; + if ((long)++val <= *l_s) { + if (!(l_s[val] &= ~(1L << bit))) + while (*l_s && !l_s[*l_s]) + (*l_s)--; + } + return l_s; } -int PBasic:: -P_setequal(long *s1, long *s2) /* s1 = s2 */ +int PBasic::P_setequal(long *s1, long *s2) /* s1 = s2 */ { - int size = *s1++; - if (*s2++ != size) - return 0; - while (--size >= 0) - { - if (*s1++ != *s2++) - return 0; - } - return 1; + int size = *s1++; + if (*s2++ != size) + return 0; + while (--size >= 0) { + if (*s1++ != *s2++) + return 0; + } + return 1; } -int PBasic:: -P_subset(long *s1, long *s2) /* s1 <= s2 */ +int PBasic::P_subset(long *s1, long *s2) /* s1 <= s2 */ { - int sz1 = *s1++, sz2 = *s2++; - if (sz1 > sz2) - return 0; - while (--sz1 >= 0) - { - if (*s1++ & ~*s2++) - return 0; - } - return 1; + int sz1 = *s1++, sz2 = *s2++; + if (sz1 > sz2) + return 0; + while (--sz1 >= 0) { + if (*s1++ & ~*s2++) + return 0; + } + return 1; } -long * PBasic:: -P_setcpy(long *d, long *l_s) /* d := s */ +long *PBasic::P_setcpy(long *d, long *l_s) /* d := s */ { - long *save_d = d; + long *save_d = d; #ifdef SETCPY_MEMCPY - memcpy(d, l_s, (*l_s + 1) * sizeof(long)); + memcpy(d, l_s, (*l_s + 1) * sizeof(long)); #else - int i = *l_s + 1; - while (--i >= 0) - *d++ = *l_s++; + int i = *l_s + 1; + while (--i >= 0) + *d++ = *l_s++; #endif - return save_d; + return save_d; } /* s is a "smallset", i.e., a 32-bit or less set stored directly in a long. */ -long * PBasic:: -P_expset(long *d, long l_s) /* d := s */ +long *PBasic::P_expset(long *d, long l_s) /* d := s */ { - if (l_s) - { - d[1] = l_s; - *d = 1; - } - else - *d = 0; - return d; + if (l_s) { + d[1] = l_s; + *d = 1; + } else + *d = 0; + return d; } -long PBasic:: -P_packset(long *l_s) /* convert s to a small-set */ +long PBasic::P_packset(long *l_s) /* convert s to a small-set */ { - if (*l_s++) - return *l_s; - else - return 0; + if (*l_s++) + return *l_s; + else + return 0; } -int PBasic:: -_OutMem(void) -{ - return _Escape(-2); -} +int PBasic::_OutMem(void) { return _Escape(-2); } -int PBasic:: -_CaseCheck(void) -{ - return _Escape(-9); -} +int PBasic::_CaseCheck(void) { return _Escape(-9); } -int PBasic:: -_NilCheck(void) -{ - return _Escape(-3); -} +int PBasic::_NilCheck(void) { return _Escape(-3); } #ifdef NPP /* The following is suitable for the HP Pascal operating system. It might want to be revised when emulating another system. */ -char * PBasic:: -_ShowEscape(char *buf, int code, int ior, char *prefix) -{ - char *bufp; +char *PBasic::_ShowEscape(char *buf, int code, int ior, char *prefix) { + char *bufp; - if (prefix && *prefix) - { - strcpy(buf, prefix); - strcat(buf, ": "); - bufp = buf + strlen(buf); - } - else - { - bufp = buf; - } - if (code == -10) - { - snprintf(bufp, sizeof(bufp), "Pascal system I/O error %d", ior); // FIXME -- replace sizeof - switch (ior) - { - case 3: - strcat(buf, " (illegal I/O request)"); - break; - case 7: - strcat(buf, " (bad file name)"); - break; - case FileNotFound: /*10 */ - strcat(buf, " (file not found)"); - break; - case FileNotOpen: /*13 */ - strcat(buf, " (file not open)"); - break; - case BadInputFormat: /*14 */ - strcat(buf, " (bad input format)"); - break; - case 24: - strcat(buf, " (not open for reading)"); - break; - case 25: - strcat(buf, " (not open for writing)"); - break; - case 26: - strcat(buf, " (not open for direct access)"); - break; - case 28: - strcat(buf, " (string subscript out of range)"); - break; - case EndOfFile: /*30 */ - strcat(buf, " (end-of-file)"); - break; - case FileWriteError: /*38 */ - strcat(buf, " (file write error)"); - break; - } - } - else - { - snprintf(bufp, sizeof(bufp), "Pascal system error %d", code); // FIXME -- replace sizeof - switch (code) - { - case -2: - strcat(buf, " (out of memory)"); - break; - case -3: - strcat(buf, " (reference to NIL pointer)"); - break; - case -4: - strcat(buf, " (integer overflow)"); - break; - case -5: - strcat(buf, " (divide by zero)"); - break; - case -6: - strcat(buf, " (real math overflow)"); - break; - case -8: - strcat(buf, " (value range error)"); - break; - case -9: - strcat(buf, " (CASE value range error)"); - break; - case -12: - strcat(buf, " (bus error)"); - break; - case -20: - strcat(buf, " (stopped by user)"); - break; - } - } - return buf; + if (prefix && *prefix) { + strcpy(buf, prefix); + strcat(buf, ": "); + bufp = buf + strlen(buf); + } else { + bufp = buf; + } + if (code == -10) { + snprintf(bufp, sizeof(bufp), "Pascal system I/O error %d", + ior); // FIXME -- replace sizeof + switch (ior) { + case 3: + strcat(buf, " (illegal I/O request)"); + break; + case 7: + strcat(buf, " (bad file name)"); + break; + case FileNotFound: /*10 */ + strcat(buf, " (file not found)"); + break; + case FileNotOpen: /*13 */ + strcat(buf, " (file not open)"); + break; + case BadInputFormat: /*14 */ + strcat(buf, " (bad input format)"); + break; + case 24: + strcat(buf, " (not open for reading)"); + break; + case 25: + strcat(buf, " (not open for writing)"); + break; + case 26: + strcat(buf, " (not open for direct access)"); + break; + case 28: + strcat(buf, " (string subscript out of range)"); + break; + case EndOfFile: /*30 */ + strcat(buf, " (end-of-file)"); + break; + case FileWriteError: /*38 */ + strcat(buf, " (file write error)"); + break; + } + } else { + snprintf(bufp, sizeof(bufp), "Pascal system error %d", + code); // FIXME -- replace sizeof + switch (code) { + case -2: + strcat(buf, " (out of memory)"); + break; + case -3: + strcat(buf, " (reference to NIL pointer)"); + break; + case -4: + strcat(buf, " (integer overflow)"); + break; + case -5: + strcat(buf, " (divide by zero)"); + break; + case -6: + strcat(buf, " (real math overflow)"); + break; + case -8: + strcat(buf, " (value range error)"); + break; + case -9: + strcat(buf, " (CASE value range error)"); + break; + case -12: + strcat(buf, " (bus error)"); + break; + case -20: + strcat(buf, " (stopped by user)"); + break; + } + } + return buf; } #endif -int PBasic:: -_Escape(int code) -{ - P_escapecode = code; - throw PBasicStop(); +int PBasic::_Escape(int code) { + P_escapecode = code; + throw PBasicStop(); - // following not used + // following not used } -int PBasic:: -_EscIO(int code) -{ - P_ioresult = code; - return _Escape(-10); +int PBasic::_EscIO(int code) { + P_ioresult = code; + return _Escape(-10); } -const std::map::value_type temp_tokens[] = { - std::map::value_type("+", PBasic::tokplus), - std::map::value_type("-", PBasic::tokminus), - std::map::value_type("*", PBasic::toktimes), - std::map::value_type("/", PBasic::tokdiv), - std::map::value_type("^", PBasic::tokup), - std::map::value_type("( or [", PBasic::toklp), - std::map::value_type(") or ]", PBasic::tokrp), - std::map::value_type("]", PBasic::tokcomma), - std::map::value_type(";", PBasic::toksemi), - std::map::value_type(":", PBasic::tokcolon), - std::map::value_type("=", PBasic::tokeq), - std::map::value_type("<", PBasic::toklt), - std::map::value_type("<=", PBasic::tokle), - std::map::value_type(">", PBasic::tokgt), - std::map::value_type(">=", PBasic::tokge), - std::map::value_type("and", PBasic::tokand), - std::map::value_type("or", PBasic::tokor), - std::map::value_type("xor", PBasic::tokxor), - std::map::value_type("not", PBasic::toknot), - std::map::value_type("mod", PBasic::tokmod), - std::map::value_type("sqr", PBasic::toksqr), - std::map::value_type("sqrt", PBasic::toksqrt), - std::map::value_type("ceil", PBasic::tokceil), - std::map::value_type("floor", PBasic::tokfloor), - std::map::value_type("sin", PBasic::toksin), - std::map::value_type("cos", PBasic::tokcos), - std::map::value_type("tan", PBasic::toktan), - std::map::value_type("arctan", PBasic::tokarctan), - std::map::value_type("log", PBasic::toklog), - std::map::value_type("exp", PBasic::tokexp), - std::map::value_type("abs", PBasic::tokabs), - std::map::value_type("sgn", PBasic::toksgn), - std::map::value_type("str$", PBasic::tokstr_), - std::map::value_type("val", PBasic::tokval), - std::map::value_type("chr$", PBasic::tokchr_), - std::map::value_type("eol$", PBasic::tokeol_), - std::map::value_type("eol_notab$", PBasic::tokeol_notab_), - std::map::value_type("no_newline$", PBasic::tokno_newline_), - std::map::value_type("asc", PBasic::tokasc), - std::map::value_type("len", PBasic::toklen), - std::map::value_type("mid$", PBasic::tokmid_), - std::map::value_type("peek", PBasic::tokpeek), - std::map::value_type("let", PBasic::toklet), - std::map::value_type("input", PBasic::tokinput), - std::map::value_type("goto", PBasic::tokgoto), - std::map::value_type("go to", PBasic::tokgoto), - std::map::value_type("if", PBasic::tokif), - std::map::value_type("end", PBasic::tokend), - std::map::value_type("stop", PBasic::tokstop), - std::map::value_type("for", PBasic::tokfor), - std::map::value_type("next", PBasic::toknext), - std::map::value_type("while", PBasic::tokwhile), - std::map::value_type("wend", PBasic::tokwend), - std::map::value_type("gosub", PBasic::tokgosub), - std::map::value_type("return", PBasic::tokreturn), - std::map::value_type("read", PBasic::tokread), - std::map::value_type("data", PBasic::tokdata), - std::map::value_type("restore", PBasic::tokrestore), - std::map::value_type("gotoxy", PBasic::tokgotoxy), - std::map::value_type("on", PBasic::tokon), - std::map::value_type("dim", PBasic::tokdim), - std::map::value_type("erase", PBasic::tokerase), - std::map::value_type("poke", PBasic::tokpoke), - std::map::value_type("list", PBasic::toklist), - std::map::value_type("run", PBasic::tokrun), - std::map::value_type("new", PBasic::toknew), - std::map::value_type("load", PBasic::tokload), - std::map::value_type("merge", PBasic::tokmerge), - std::map::value_type("save", PBasic::toksave), - std::map::value_type("bye", PBasic::tokbye), - std::map::value_type("quit", PBasic::tokbye), - std::map::value_type("del", PBasic::tokdel), - std::map::value_type("renum", PBasic::tokrenum), - std::map::value_type("then", PBasic::tokthen), - std::map::value_type("else", PBasic::tokelse), - std::map::value_type("to", PBasic::tokto), - std::map::value_type("step", PBasic::tokstep), - std::map::value_type("act", PBasic::tokact), - std::map::value_type("add_heading", PBasic::tokadd_heading), - std::map::value_type("alk", PBasic::tokalk), - std::map::value_type("aphi", PBasic::tokaphi), - std::map::value_type("calc_value", PBasic::tokcalc_value), - std::map::value_type("callback", PBasic::tokcallback), - std::map::value_type("cell_no", PBasic::tokcell_no), - std::map::value_type("change_por", PBasic::tokchange_por), - std::map::value_type("change_surf", PBasic::tokchange_surf), - std::map::value_type("charge_balance", PBasic::tokcharge_balance), - std::map::value_type("current_a", PBasic::tokcurrent_a), - std::map::value_type("debye_length", PBasic::tokdebye_length), - std::map::value_type("delta_h_phase", PBasic::tokdelta_h_phase), - std::map::value_type("delta_h_species", PBasic::tokdelta_h_species), - std::map::value_type("description", PBasic::tokdescription), - std::map::value_type("dh_a0", PBasic::tokdh_a0), - std::map::value_type("dh_a", PBasic::tokdh_a), - std::map::value_type("dh_av", PBasic::tokdh_av), - std::map::value_type("dh_b", PBasic::tokdh_b), - std::map::value_type("dh_bdot", PBasic::tokdh_bdot), - std::map::value_type("diff_c", PBasic::tokdiff_c), - std::map::value_type("dist", PBasic::tokdist), - std::map::value_type("edl", PBasic::tokedl), - std::map::value_type("edl_species", PBasic::tokedl_species), - std::map::value_type("eps_r", PBasic::tokeps_r), - std::map::value_type("eq_frac", PBasic::tokeq_frac), - std::map::value_type("equi", PBasic::tokequi), - std::map::value_type("equi_delta", PBasic::tokequi_delta), - std::map::value_type("equiv_frac", PBasic::tokeq_frac), - std::map::value_type("exists", PBasic::tokexists), - std::map::value_type("gamma", PBasic::tokgamma), - std::map::value_type("gas", PBasic::tokgas), - std::map::value_type("gas_p", PBasic::tokgas_p), - std::map::value_type("gas_vm", PBasic::tokgas_vm), - std::map::value_type("get", PBasic::tokget), - std::map::value_type("get$", PBasic::tokget_), - std::map::value_type("get_por", PBasic::tokget_por), - std::map::value_type("gfw", PBasic::tokgfw), -#if defined (PHREEQ98) || defined (MULTICHART) - std::map::value_type("graph_x", PBasic::tokgraph_x), - std::map::value_type("graph_y", PBasic::tokgraph_y), - std::map::value_type("graph_sy", PBasic::tokgraph_sy), +const std::map::value_type temp_tokens[] = { + std::map::value_type( + "+", PBasic::tokplus), + std::map::value_type( + "-", PBasic::tokminus), + std::map::value_type( + "*", PBasic::toktimes), + std::map::value_type( + "/", PBasic::tokdiv), + std::map::value_type("^", + PBasic::tokup), + std::map::value_type("( or [", + PBasic::toklp), + std::map::value_type(") or ]", + PBasic::tokrp), + std::map::value_type( + "]", PBasic::tokcomma), + std::map::value_type( + ";", PBasic::toksemi), + std::map::value_type( + ":", PBasic::tokcolon), + std::map::value_type("=", + PBasic::tokeq), + std::map::value_type("<", + PBasic::toklt), + std::map::value_type("<=", + PBasic::tokle), + std::map::value_type(">", + PBasic::tokgt), + std::map::value_type(">=", + PBasic::tokge), + std::map::value_type( + "and", PBasic::tokand), + std::map::value_type("or", + PBasic::tokor), + std::map::value_type( + "xor", PBasic::tokxor), + std::map::value_type( + "not", PBasic::toknot), + std::map::value_type( + "mod", PBasic::tokmod), + std::map::value_type( + "sqr", PBasic::toksqr), + std::map::value_type( + "sqrt", PBasic::toksqrt), + std::map::value_type( + "ceil", PBasic::tokceil), + std::map::value_type( + "floor", PBasic::tokfloor), + std::map::value_type( + "sin", PBasic::toksin), + std::map::value_type( + "cos", PBasic::tokcos), + std::map::value_type( + "tan", PBasic::toktan), + std::map::value_type( + "arctan", PBasic::tokarctan), + std::map::value_type( + "log", PBasic::toklog), + std::map::value_type( + "exp", PBasic::tokexp), + std::map::value_type( + "abs", PBasic::tokabs), + std::map::value_type( + "sgn", PBasic::toksgn), + std::map::value_type( + "str$", PBasic::tokstr_), + std::map::value_type( + "val", PBasic::tokval), + std::map::value_type( + "chr$", PBasic::tokchr_), + std::map::value_type( + "eol$", PBasic::tokeol_), + std::map::value_type( + "eol_notab$", PBasic::tokeol_notab_), + std::map::value_type( + "no_newline$", PBasic::tokno_newline_), + std::map::value_type( + "asc", PBasic::tokasc), + std::map::value_type( + "len", PBasic::toklen), + std::map::value_type( + "mid$", PBasic::tokmid_), + std::map::value_type( + "peek", PBasic::tokpeek), + std::map::value_type( + "let", PBasic::toklet), + std::map::value_type( + "input", PBasic::tokinput), + std::map::value_type( + "goto", PBasic::tokgoto), + std::map::value_type( + "go to", PBasic::tokgoto), + std::map::value_type("if", + PBasic::tokif), + std::map::value_type( + "end", PBasic::tokend), + std::map::value_type( + "stop", PBasic::tokstop), + std::map::value_type( + "for", PBasic::tokfor), + std::map::value_type( + "next", PBasic::toknext), + std::map::value_type( + "while", PBasic::tokwhile), + std::map::value_type( + "wend", PBasic::tokwend), + std::map::value_type( + "gosub", PBasic::tokgosub), + std::map::value_type( + "return", PBasic::tokreturn), + std::map::value_type( + "read", PBasic::tokread), + std::map::value_type( + "data", PBasic::tokdata), + std::map::value_type( + "restore", PBasic::tokrestore), + std::map::value_type( + "gotoxy", PBasic::tokgotoxy), + std::map::value_type("on", + PBasic::tokon), + std::map::value_type( + "dim", PBasic::tokdim), + std::map::value_type( + "erase", PBasic::tokerase), + std::map::value_type( + "poke", PBasic::tokpoke), + std::map::value_type( + "list", PBasic::toklist), + std::map::value_type( + "run", PBasic::tokrun), + std::map::value_type( + "new", PBasic::toknew), + std::map::value_type( + "load", PBasic::tokload), + std::map::value_type( + "merge", PBasic::tokmerge), + std::map::value_type( + "save", PBasic::toksave), + std::map::value_type( + "bye", PBasic::tokbye), + std::map::value_type( + "quit", PBasic::tokbye), + std::map::value_type( + "del", PBasic::tokdel), + std::map::value_type( + "renum", PBasic::tokrenum), + std::map::value_type( + "then", PBasic::tokthen), + std::map::value_type( + "else", PBasic::tokelse), + std::map::value_type("to", + PBasic::tokto), + std::map::value_type( + "step", PBasic::tokstep), + std::map::value_type( + "act", PBasic::tokact), + std::map::value_type( + "add_heading", PBasic::tokadd_heading), + std::map::value_type( + "alk", PBasic::tokalk), + std::map::value_type( + "aphi", PBasic::tokaphi), + std::map::value_type( + "calc_value", PBasic::tokcalc_value), + std::map::value_type( + "callback", PBasic::tokcallback), + std::map::value_type( + "cell_no", PBasic::tokcell_no), + std::map::value_type( + "change_por", PBasic::tokchange_por), + std::map::value_type( + "change_surf", PBasic::tokchange_surf), + std::map::value_type( + "charge_balance", PBasic::tokcharge_balance), + std::map::value_type( + "current_a", PBasic::tokcurrent_a), + std::map::value_type( + "debye_length", PBasic::tokdebye_length), + std::map::value_type( + "delta_h_phase", PBasic::tokdelta_h_phase), + std::map::value_type( + "delta_h_species", PBasic::tokdelta_h_species), + std::map::value_type( + "description", PBasic::tokdescription), + std::map::value_type( + "dh_a0", PBasic::tokdh_a0), + std::map::value_type( + "dh_a", PBasic::tokdh_a), + std::map::value_type( + "dh_av", PBasic::tokdh_av), + std::map::value_type( + "dh_b", PBasic::tokdh_b), + std::map::value_type( + "dh_bdot", PBasic::tokdh_bdot), + std::map::value_type( + "diff_c", PBasic::tokdiff_c), + std::map::value_type( + "dist", PBasic::tokdist), + std::map::value_type( + "edl", PBasic::tokedl), + std::map::value_type( + "edl_species", PBasic::tokedl_species), + std::map::value_type( + "eps_r", PBasic::tokeps_r), + std::map::value_type( + "eq_frac", PBasic::tokeq_frac), + std::map::value_type( + "equi", PBasic::tokequi), + std::map::value_type( + "equi_delta", PBasic::tokequi_delta), + std::map::value_type( + "equiv_frac", PBasic::tokeq_frac), + std::map::value_type( + "exists", PBasic::tokexists), + std::map::value_type( + "gamma", PBasic::tokgamma), + std::map::value_type( + "gas", PBasic::tokgas), + std::map::value_type( + "gas_p", PBasic::tokgas_p), + std::map::value_type( + "gas_vm", PBasic::tokgas_vm), + std::map::value_type( + "get", PBasic::tokget), + std::map::value_type( + "get$", PBasic::tokget_), + std::map::value_type( + "get_por", PBasic::tokget_por), + std::map::value_type( + "gfw", PBasic::tokgfw), +#if defined(PHREEQ98) || defined(MULTICHART) + std::map::value_type( + "graph_x", PBasic::tokgraph_x), + std::map::value_type( + "graph_y", PBasic::tokgraph_y), + std::map::value_type( + "graph_sy", PBasic::tokgraph_sy), #endif - std::map::value_type("instr", PBasic::tokinstr), - std::map::value_type("iso", PBasic::tokiso), - std::map::value_type("iso_unit", PBasic::tokiso_unit), - std::map::value_type("iterations", PBasic::tokiterations), - std::map::value_type("kappa", PBasic::tokkappa), - std::map::value_type("kin", PBasic::tokkin), - std::map::value_type("kin_delta", PBasic::tokkin_delta), - std::map::value_type("kin_time", PBasic::tokkin_time), - std::map::value_type("kinetics_formula", PBasic::tokkinetics_formula), - std::map::value_type("kinetics_formula$", PBasic::tokkinetics_formula), - std::map::value_type("la", PBasic::tokla), - std::map::value_type("lg", PBasic::toklg), - std::map::value_type("list_s_s", PBasic::toklist_s_s), - std::map::value_type("lk_named", PBasic::toklk_named), - std::map::value_type("lk_phase", PBasic::toklk_phase), - std::map::value_type("lk_species", PBasic::toklk_species), - std::map::value_type("lm", PBasic::toklm), - std::map::value_type("log10", PBasic::toklog10), - std::map::value_type("ltrim", PBasic::tokltrim), - std::map::value_type("m0", PBasic::tokm0), - std::map::value_type("m", PBasic::tokm), - std::map::value_type("mcd_jtot", PBasic::tokmcd_jtot), - std::map::value_type("mcd_jconc", PBasic::tokmcd_jconc), - std::map::value_type("misc1", PBasic::tokmisc1), - std::map::value_type("misc2", PBasic::tokmisc2), - std::map::value_type("mol", PBasic::tokmol), - std::map::value_type("mu", PBasic::tokmu), - std::map::value_type("osmotic", PBasic::tokosmotic), - std::map::value_type("pad", PBasic::tokpad), - std::map::value_type("pad$", PBasic::tokpad_), - std::map::value_type("parm", PBasic::tokparm), - std::map::value_type("rate_pk", PBasic::tokrate_pk), - std::map::value_type("rate_svd", PBasic::tokrate_svd), - std::map::value_type("rate_hermanska", PBasic::tokrate_hermanska), - std::map::value_type("meang", PBasic::tokmeang), - std::map::value_type("percent_error", PBasic::tokpercent_error), - std::map::value_type("phase_formula", PBasic::tokphase_formula), - std::map::value_type("phase_formula$", PBasic::tokphase_formula_), - std::map::value_type("phase_vm", PBasic::tokphase_vm), + std::map::value_type( + "instr", PBasic::tokinstr), + std::map::value_type( + "iso", PBasic::tokiso), + std::map::value_type( + "iso_unit", PBasic::tokiso_unit), + std::map::value_type( + "iterations", PBasic::tokiterations), + std::map::value_type( + "kappa", PBasic::tokkappa), + std::map::value_type( + "kin", PBasic::tokkin), + std::map::value_type( + "kin_delta", PBasic::tokkin_delta), + std::map::value_type( + "kin_time", PBasic::tokkin_time), + std::map::value_type( + "kinetics_formula", PBasic::tokkinetics_formula), + std::map::value_type( + "kinetics_formula$", PBasic::tokkinetics_formula), + std::map::value_type("la", + PBasic::tokla), + std::map::value_type("lg", + PBasic::toklg), + std::map::value_type( + "list_s_s", PBasic::toklist_s_s), + std::map::value_type( + "lk_named", PBasic::toklk_named), + std::map::value_type( + "lk_phase", PBasic::toklk_phase), + std::map::value_type( + "lk_species", PBasic::toklk_species), + std::map::value_type("lm", + PBasic::toklm), + std::map::value_type( + "log10", PBasic::toklog10), + std::map::value_type( + "ltrim", PBasic::tokltrim), + std::map::value_type("m0", + PBasic::tokm0), + std::map::value_type("m", + PBasic::tokm), + std::map::value_type( + "mcd_jtot", PBasic::tokmcd_jtot), + std::map::value_type( + "mcd_jconc", PBasic::tokmcd_jconc), + std::map::value_type( + "misc1", PBasic::tokmisc1), + std::map::value_type( + "misc2", PBasic::tokmisc2), + std::map::value_type( + "mol", PBasic::tokmol), + std::map::value_type("mu", + PBasic::tokmu), + std::map::value_type( + "osmotic", PBasic::tokosmotic), + std::map::value_type( + "pad", PBasic::tokpad), + std::map::value_type( + "pad$", PBasic::tokpad_), + std::map::value_type( + "parm", PBasic::tokparm), + std::map::value_type( + "rate_pk", PBasic::tokrate_pk), + std::map::value_type( + "rate_svd", PBasic::tokrate_svd), + std::map::value_type( + "rate_hermanska", PBasic::tokrate_hermanska), + std::map::value_type( + "meang", PBasic::tokmeang), + std::map::value_type( + "percent_error", PBasic::tokpercent_error), + std::map::value_type( + "phase_formula", PBasic::tokphase_formula), + std::map::value_type( + "phase_formula$", PBasic::tokphase_formula_), + std::map::value_type( + "phase_vm", PBasic::tokphase_vm), #if defined MULTICHART - std::map::value_type("plot_xy", PBasic::tokplot_xy), + std::map::value_type( + "plot_xy", PBasic::tokplot_xy), #endif - std::map::value_type("porevolume", PBasic::tokporevolume), - std::map::value_type("pot_v", PBasic::tokpot_v), - std::map::value_type("pr_p", PBasic::tokpr_p), - std::map::value_type("pr_phi", PBasic::tokpr_phi), - std::map::value_type("pressure", PBasic::tokpressure), - std::map::value_type("print", PBasic::tokprint), - std::map::value_type("punch", PBasic::tokpunch), - std::map::value_type("put", PBasic::tokput), - std::map::value_type("put$", PBasic::tokput_), - std::map::value_type("qbrn", PBasic::tokqbrn), - std::map::value_type("rem", PBasic::tokrem), - std::map::value_type("rho", PBasic::tokrho), - std::map::value_type("rho_0", PBasic::tokrho_0), - std::map::value_type("rtrim", PBasic::tokrtrim), - std::map::value_type("rxn", PBasic::tokrxn), - std::map::value_type("s_s", PBasic::toks_s), - std::map::value_type("sc", PBasic::toksc), - std::map::value_type("setdiff_c", PBasic::toksetdiff_c), - std::map::value_type("si", PBasic::toksi), - std::map::value_type("sim_no", PBasic::toksim_no), - std::map::value_type("sim_time", PBasic::toksim_time), - std::map::value_type("soln_vol", PBasic::toksoln_vol), - std::map::value_type("species_formula", PBasic::tokspecies_formula), - std::map::value_type("species_formula$", PBasic::tokspecies_formula_), - std::map::value_type("phase_equation", PBasic::tokphase_equation), - std::map::value_type("phase_equation$", PBasic::tokphase_equation_), - std::map::value_type("species_equation", PBasic::tokspecies_equation), - std::map::value_type("species_equation$", PBasic::tokspecies_equation_), - std::map::value_type("sr", PBasic::toksr), - std::map::value_type("step_no", PBasic::tokstep_no), - std::map::value_type("str_e$", PBasic::tokstr_e_), - std::map::value_type("str_f$", PBasic::tokstr_f_), - std::map::value_type("sum_gas", PBasic::toksum_gas), - std::map::value_type("sum_s_s", PBasic::toksum_s_s), - std::map::value_type("sum_species", PBasic::toksum_species), - std::map::value_type("surf", PBasic::toksurf), - std::map::value_type("sys", PBasic::toksys), - std::map::value_type("t_sc", PBasic::tokt_sc), - std::map::value_type("f_visc", PBasic::tokf_visc), - std::map::value_type("tc", PBasic::toktc), - std::map::value_type("time", PBasic::toktime), - std::map::value_type("title", PBasic::toktitle), - std::map::value_type("tk", PBasic::toktk), - std::map::value_type("tot", PBasic::toktot), - std::map::value_type("total_time", PBasic::toktotal_time), - std::map::value_type("totmol", PBasic::toktotmol), - std::map::value_type("totmole", PBasic::toktotmole), - std::map::value_type("totmoles", PBasic::toktotmoles), - std::map::value_type("trim", PBasic::toktrim), - std::map::value_type("viscos", PBasic::tokviscos), - std::map::value_type("viscos_0", PBasic::tokviscos_0), - std::map::value_type("vm", PBasic::tokvm), - /* PHAST */ - std::map::value_type("cell_pore_volume", PBasic::tokcell_pore_volume), - std::map::value_type("cell_porosity", PBasic::tokcell_porosity), - std::map::value_type("cell_saturation", PBasic::tokcell_saturation), - std::map::value_type("cell_volume", PBasic::tokcell_volume), - std::map::value_type("transport_cell_no", PBasic::toktransport_cell_no), - std::map::value_type("velocity_x", PBasic::tokvelocity_x), - std::map::value_type("velocity_y", PBasic::tokvelocity_y), - std::map::value_type("velocity_z", PBasic::tokvelocity_z), - /* Undocumented */ - std::map::value_type("sa_declercq", PBasic::toksa_declercq) -}; -std::map PBasic::command_tokens(temp_tokens, temp_tokens + sizeof temp_tokens / sizeof temp_tokens[0]); + std::map::value_type( + "porevolume", PBasic::tokporevolume), + std::map::value_type( + "pot_v", PBasic::tokpot_v), + std::map::value_type( + "pr_p", PBasic::tokpr_p), + std::map::value_type( + "pr_phi", PBasic::tokpr_phi), + std::map::value_type( + "pressure", PBasic::tokpressure), + std::map::value_type( + "print", PBasic::tokprint), + std::map::value_type( + "punch", PBasic::tokpunch), + std::map::value_type( + "put", PBasic::tokput), + std::map::value_type( + "put$", PBasic::tokput_), + std::map::value_type( + "qbrn", PBasic::tokqbrn), + std::map::value_type( + "rem", PBasic::tokrem), + std::map::value_type( + "rho", PBasic::tokrho), + std::map::value_type( + "rho_0", PBasic::tokrho_0), + std::map::value_type( + "rtrim", PBasic::tokrtrim), + std::map::value_type( + "rxn", PBasic::tokrxn), + std::map::value_type( + "s_s", PBasic::toks_s), + std::map::value_type("sc", + PBasic::toksc), + std::map::value_type( + "setdiff_c", PBasic::toksetdiff_c), + std::map::value_type("si", + PBasic::toksi), + std::map::value_type( + "sim_no", PBasic::toksim_no), + std::map::value_type( + "sim_time", PBasic::toksim_time), + std::map::value_type( + "soln_vol", PBasic::toksoln_vol), + std::map::value_type( + "species_formula", PBasic::tokspecies_formula), + std::map::value_type( + "species_formula$", PBasic::tokspecies_formula_), + std::map::value_type( + "phase_equation", PBasic::tokphase_equation), + std::map::value_type( + "phase_equation$", PBasic::tokphase_equation_), + std::map::value_type( + "species_equation", PBasic::tokspecies_equation), + std::map::value_type( + "species_equation$", PBasic::tokspecies_equation_), + std::map::value_type("sr", + PBasic::toksr), + std::map::value_type( + "step_no", PBasic::tokstep_no), + std::map::value_type( + "str_e$", PBasic::tokstr_e_), + std::map::value_type( + "str_f$", PBasic::tokstr_f_), + std::map::value_type( + "sum_gas", PBasic::toksum_gas), + std::map::value_type( + "sum_s_s", PBasic::toksum_s_s), + std::map::value_type( + "sum_species", PBasic::toksum_species), + std::map::value_type( + "surf", PBasic::toksurf), + std::map::value_type( + "sys", PBasic::toksys), + std::map::value_type( + "t_sc", PBasic::tokt_sc), + std::map::value_type( + "f_visc", PBasic::tokf_visc), + std::map::value_type("tc", + PBasic::toktc), + std::map::value_type( + "time", PBasic::toktime), + std::map::value_type( + "title", PBasic::toktitle), + std::map::value_type("tk", + PBasic::toktk), + std::map::value_type( + "tot", PBasic::toktot), + std::map::value_type( + "total_time", PBasic::toktotal_time), + std::map::value_type( + "totmol", PBasic::toktotmol), + std::map::value_type( + "totmole", PBasic::toktotmole), + std::map::value_type( + "totmoles", PBasic::toktotmoles), + std::map::value_type( + "trim", PBasic::toktrim), + std::map::value_type( + "viscos", PBasic::tokviscos), + std::map::value_type( + "viscos_0", PBasic::tokviscos_0), + std::map::value_type("vm", + PBasic::tokvm), + /* PHAST */ + std::map::value_type( + "cell_pore_volume", PBasic::tokcell_pore_volume), + std::map::value_type( + "cell_porosity", PBasic::tokcell_porosity), + std::map::value_type( + "cell_saturation", PBasic::tokcell_saturation), + std::map::value_type( + "cell_volume", PBasic::tokcell_volume), + std::map::value_type( + "transport_cell_no", PBasic::toktransport_cell_no), + std::map::value_type( + "velocity_x", PBasic::tokvelocity_x), + std::map::value_type( + "velocity_y", PBasic::tokvelocity_y), + std::map::value_type( + "velocity_z", PBasic::tokvelocity_z), + /* Undocumented */ + std::map::value_type( + "sa_declercq", PBasic::toksa_declercq)}; +std::map PBasic::command_tokens( + temp_tokens, temp_tokens + sizeof temp_tokens / sizeof temp_tokens[0]); /* End. */ - diff --git a/src/phreeqcpp/Phreeqc.cpp b/src/phreeqcpp/Phreeqc.cpp index 25d903af..c5c892c4 100644 --- a/src/phreeqcpp/Phreeqc.cpp +++ b/src/phreeqcpp/Phreeqc.cpp @@ -1756,6 +1756,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) b2 = pSrc->b2; b_sum = pSrc->b_sum; R_TK = pSrc->R_TK; + gas_binary_parameters = pSrc->gas_binary_parameters; /* input.cpp ------------------------------- */ check_line_return = 0; reading_db = FALSE; @@ -1966,7 +1967,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) //count_tally_table_rows = 0; /* transport.cpp ------------------------------- */ - /* storage is created and freed in tranport.cpp */ + /* storage is created and freed in transport.cpp */ sol_D = NULL; sol_D_dbg = NULL; J_ij = NULL; diff --git a/src/phreeqcpp/Phreeqc.h b/src/phreeqcpp/Phreeqc.h index afc51323..c881cfe7 100644 --- a/src/phreeqcpp/Phreeqc.h +++ b/src/phreeqcpp/Phreeqc.h @@ -1,16 +1,16 @@ #ifndef _INC_PHREEQC_H #define _INC_PHREEQC_H #if defined(WIN32) -# if defined(PHREEQCI_GUI) -# ifndef WINVER -# define WINVER 0x0400 -# endif -# include -# endif -# include -# if defined(PHREEQCI_GUI) -# include "../../resource.h" -# endif +#if defined(PHREEQCI_GUI) +#ifndef WINVER +#define WINVER 0x0400 +#endif +#include +#endif +#include +#if defined(PHREEQCI_GUI) +#include "../../resource.h" +#endif #endif #if defined(WIN32_MEMORY_DEBUG) #define _CRTDBG_MAP_ALLOC @@ -20,33 +20,33 @@ typedef unsigned char boolean; #endif /* ---------------------------------------------------------------------- -* INCLUDE FILES -* ---------------------------------------------------------------------- */ -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include "phrqtype.h" -#include "cvdense.h" -#include "runner.h" -#include "dumper.h" + * INCLUDE FILES + * ---------------------------------------------------------------------- */ #include "PHRQ_io.h" #include "SelectedOutput.h" #include "UserPunch.h" +#include "cvdense.h" +#include "dumper.h" +#include "phrqtype.h" +#include "runner.h" +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include #ifdef MULTICHART #include "ChartHandler.h" #endif #include "Keywords.h" #include "Pressure.h" -#include "cxxMix.h" -#include "Use.h" #include "Surface.h" +#include "Use.h" +#include "cxxMix.h" #ifdef SWIG_SHARED_OBJ #include "thread.h" #endif @@ -71,1789 +71,1843 @@ class PBasic; #include "global_structures.h" -class Phreeqc -{ +class Phreeqc { public: - Phreeqc(PHRQ_io* io = NULL); - Phreeqc(const Phreeqc& src); - void InternalCopy(const Phreeqc* pSrc); - Phreeqc& operator=(const Phreeqc& rhs); - ~Phreeqc(void); + Phreeqc(PHRQ_io *io = NULL); + Phreeqc(const Phreeqc &src); + void InternalCopy(const Phreeqc *pSrc); + Phreeqc &operator=(const Phreeqc &rhs); + ~Phreeqc(void); public: - // - // Phreeqc class methods - // + // + // Phreeqc class methods + // - // advection.cpp ------------------------------- - int advection(void); + // advection.cpp ------------------------------- + int advection(void); - // basicsubs.cpp ------------------------------- - int basic_compile(const char* commands, void** lnbase, void** vbase, void** lpbase); - int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase); - void basic_free(void); + // basicsubs.cpp ------------------------------- + int basic_compile(const char *commands, void **lnbase, void **vbase, + void **lpbase); + int basic_run(char *commands, void *lnbase, void *vbase, void *lpbase); + void basic_free(void); #ifdef IPHREEQC_NO_FORTRAN_MODULE - double basic_callback(double x1, double x2, const char* str); + double basic_callback(double x1, double x2, const char *str); #else - double basic_callback(double x1, double x2, const char* str); + double basic_callback(double x1, double x2, const char *str); #endif - void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1); + void register_basic_callback(double (*fcn)(double x1, double x2, + const char *str, void *cookie), + void *cookie1); #ifdef IPHREEQC_NO_FORTRAN_MODULE - void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, size_t l)); + void register_fortran_basic_callback(double (*fcn)(double *x1, double *x2, + const char *str, + size_t l)); #else - void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l)); + void register_fortran_basic_callback(double (*fcn)(double *x1, double *x2, + const char *str, int l)); #endif - LDBLE activity(const char* species_name); - LDBLE activity_coefficient(const char* species_name); - LDBLE log_activity_coefficient(const char* species_name); - LDBLE aqueous_vm(const char* species_name); - LDBLE phase_vm(const char* phase_name); - LDBLE diff_c(const char* species_name); - LDBLE setdiff_c(const char * species_name, double d, double d_v_d); - LDBLE flux_mcd(const char* species_name, int option); - LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw); - LDBLE calc_SC(void); - /* VP: Density Start */ - LDBLE calc_dens(void); - /* VP: Density End */ - LDBLE calc_logk_n(const char* name); - LDBLE calc_logk_p(const char* name); - LDBLE calc_logk_s(const char* name); - LDBLE calc_deltah_s(const char* name); - LDBLE calc_deltah_p(const char* name); - LDBLE dh_a0(const char* name); - LDBLE dh_bdot(const char* name); - LDBLE calc_surface_charge(const char* surface_name); - LDBLE calc_t_sc(const char* name); - LDBLE diff_layer_total(const char* total_name, const char* surface_name); - LDBLE edl_species(const char* surf_name, LDBLE* count, char*** names, LDBLE** moles, LDBLE* area, LDBLE* thickness); - int get_edl_species(cxxSurfaceCharge& charge_ref); - LDBLE equi_phase(const char* phase_name); - LDBLE equi_phase_delta(const char* phase_name); - LDBLE equivalent_fraction(const char* name, LDBLE* eq, std::string& elt_name); - LDBLE find_gas_comp(const char* gas_comp_name); - LDBLE find_gas_p(void); - LDBLE find_gas_vm(void); - LDBLE find_misc1(const char* ss_name); - LDBLE find_misc2(const char* ss_name); - LDBLE find_ss_comp(const char* ss_comp_name); - LDBLE get_calculate_value(const char* name); - char* iso_unit(const char* total_name); - LDBLE iso_value(const char* total_name); - LDBLE kinetics_moles(const char* kinetics_name); - LDBLE kinetics_moles_delta(const char* kinetics_name); - LDBLE log_activity(const char* species_name); - LDBLE log_molality(const char* species_name); - LDBLE molality(const char* species_name); - LDBLE pressure(void); - LDBLE pr_pressure(const char* phase_name); - LDBLE pr_phi(const char* phase_name); - LDBLE saturation_ratio(const char* phase_name); - int saturation_index(const char* phase_name, LDBLE* iap, LDBLE* si); - int solution_number(void); - LDBLE solution_sum_secondary(const char* total_name); - LDBLE sum_match_gases(const char* stemplate, const char* name); - LDBLE sum_match_species(const char* stemplate, const char* name); - LDBLE sum_match_ss(const char* stemplate, const char* name); - int match_elts_in_species(const char* name, const char* stemplate); - int extract_bracket(const char** string, char* bracket_string); - LDBLE surf_total(const char* total_name, const char* surface_name); - LDBLE surf_total_no_redox(const char* total_name, const char* surface_name); - static int system_species_compare(const void* ptr1, const void* ptr2); - static int system_species_compare_name(const void* ptr1, const void* ptr2); - LDBLE system_total(const char* total_name, LDBLE* count, char*** names, - char*** types, LDBLE** moles, int i); - std::string kinetics_formula(std::string kinetics_name, cxxNameDouble& stoichiometry); - std::string phase_formula(std::string phase_name, cxxNameDouble& stoichiometry); - std::string species_formula(std::string phase_name, cxxNameDouble& stoichiometry); - std::string phase_equation(std::string phase_name, std::vector >& stoichiometry); - std::string species_equation(std::string species_name, std::vector >& stoichiometry); - LDBLE list_ss(std::string ss_name, cxxNameDouble& composition); - int system_total_elements(void); - int system_total_si(void); - int system_total_aq(void); - int system_total_ex(void); - int system_total_surf(void); - int system_total_gas(void); - int system_total_equi(void); - int system_total_kin(void); - int system_total_ss(void); - int system_total_elt(const char* total_name); - int system_total_elt_secondary(const char* total_name); - LDBLE total(const char* total_name); - LDBLE total_mole(const char* total_name); - int system_total_solids(cxxExchange* exchange_ptr, - cxxPPassemblage* pp_assemblage_ptr, - cxxGasPhase* gas_phase_ptr, - cxxSSassemblage* ss_assemblage_ptr, - cxxSurface* surface_ptr); + LDBLE activity(const char *species_name); + LDBLE activity_coefficient(const char *species_name); + LDBLE log_activity_coefficient(const char *species_name); + LDBLE aqueous_vm(const char *species_name); + LDBLE phase_vm(const char *phase_name); + LDBLE diff_c(const char *species_name); + LDBLE setdiff_c(const char *species_name, double d, double d_v_d); + LDBLE flux_mcd(const char *species_name, int option); + LDBLE sa_declercq(double type, double sa, double d, double m, double m0, + double gfw); + LDBLE calc_SC(void); + /* VP: Density Start */ + LDBLE calc_dens(void); + /* VP: Density End */ + LDBLE calc_logk_n(const char *name); + LDBLE calc_logk_p(const char *name); + LDBLE calc_logk_s(const char *name); + LDBLE calc_deltah_s(const char *name); + LDBLE calc_deltah_p(const char *name); + LDBLE dh_a0(const char *name); + LDBLE dh_bdot(const char *name); + LDBLE calc_surface_charge(const char *surface_name); + LDBLE calc_t_sc(const char *name); + LDBLE diff_layer_total(const char *total_name, const char *surface_name); + LDBLE edl_species(const char *surf_name, LDBLE *count, char ***names, + LDBLE **moles, LDBLE *area, LDBLE *thickness); + int get_edl_species(cxxSurfaceCharge &charge_ref); + LDBLE equi_phase(const char *phase_name); + LDBLE equi_phase_delta(const char *phase_name); + LDBLE equivalent_fraction(const char *name, LDBLE *eq, std::string &elt_name); + LDBLE find_gas_comp(const char *gas_comp_name); + LDBLE find_gas_p(void); + LDBLE find_gas_vm(void); + LDBLE find_misc1(const char *ss_name); + LDBLE find_misc2(const char *ss_name); + LDBLE find_ss_comp(const char *ss_comp_name); + LDBLE get_calculate_value(const char *name); + char *iso_unit(const char *total_name); + LDBLE iso_value(const char *total_name); + LDBLE kinetics_moles(const char *kinetics_name); + LDBLE kinetics_moles_delta(const char *kinetics_name); + LDBLE log_activity(const char *species_name); + LDBLE log_molality(const char *species_name); + LDBLE molality(const char *species_name); + LDBLE pressure(void); + LDBLE pr_pressure(const char *phase_name); + LDBLE pr_phi(const char *phase_name); + LDBLE saturation_ratio(const char *phase_name); + int saturation_index(const char *phase_name, LDBLE *iap, LDBLE *si); + int solution_number(void); + LDBLE solution_sum_secondary(const char *total_name); + LDBLE sum_match_gases(const char *stemplate, const char *name); + LDBLE sum_match_species(const char *stemplate, const char *name); + LDBLE sum_match_ss(const char *stemplate, const char *name); + int match_elts_in_species(const char *name, const char *stemplate); + int extract_bracket(const char **string, char *bracket_string); + LDBLE surf_total(const char *total_name, const char *surface_name); + LDBLE surf_total_no_redox(const char *total_name, const char *surface_name); + static int system_species_compare(const void *ptr1, const void *ptr2); + static int system_species_compare_name(const void *ptr1, const void *ptr2); + LDBLE system_total(const char *total_name, LDBLE *count, char ***names, + char ***types, LDBLE **moles, int i); + std::string kinetics_formula(std::string kinetics_name, + cxxNameDouble &stoichiometry); + std::string phase_formula(std::string phase_name, + cxxNameDouble &stoichiometry); + std::string species_formula(std::string phase_name, + cxxNameDouble &stoichiometry); + std::string + phase_equation(std::string phase_name, + std::vector> &stoichiometry); + std::string + species_equation(std::string species_name, + std::vector> &stoichiometry); + LDBLE list_ss(std::string ss_name, cxxNameDouble &composition); + int system_total_elements(void); + int system_total_si(void); + int system_total_aq(void); + int system_total_ex(void); + int system_total_surf(void); + int system_total_gas(void); + int system_total_equi(void); + int system_total_kin(void); + int system_total_ss(void); + int system_total_elt(const char *total_name); + int system_total_elt_secondary(const char *total_name); + LDBLE total(const char *total_name); + LDBLE total_mole(const char *total_name); + int system_total_solids(cxxExchange *exchange_ptr, + cxxPPassemblage *pp_assemblage_ptr, + cxxGasPhase *gas_phase_ptr, + cxxSSassemblage *ss_assemblage_ptr, + cxxSurface *surface_ptr); - static LDBLE f_rho(LDBLE rho_old, void* cookie); - static LDBLE f_Vm(LDBLE v1, void* cookie); - LDBLE calc_solution_volume(void); + static LDBLE f_rho(LDBLE rho_old, void *cookie); + static LDBLE f_Vm(LDBLE v1, void *cookie); + LDBLE calc_solution_volume(void); - // cl1.cpp ------------------------------- - int cl1(int k, int l, int m, int n, - int nklmd, int n2d, - LDBLE* q, - int* kode, LDBLE toler, - int* iter, LDBLE* x, LDBLE* res, LDBLE* error, - LDBLE* cu, int* iu, int* s, int check); - void cl1_space(int check, int n2d, int klm, int nklmd); + // cl1.cpp ------------------------------- + int cl1(int k, int l, int m, int n, int nklmd, int n2d, LDBLE *q, int *kode, + LDBLE toler, int *iter, LDBLE *x, LDBLE *res, LDBLE *error, LDBLE *cu, + int *iu, int *s, int check); + void cl1_space(int check, int n2d, int klm, int nklmd); - // cl1mp.cpp ------------------------------- - int cl1mp(int k, int l, int m, int n, - int nklmd, int n2d, - LDBLE* q_arg, - int* kode, LDBLE toler, - int* iter, LDBLE* x_arg, LDBLE* res_arg, LDBLE* error, - LDBLE* cu_arg, int* iu, int* s, int check, LDBLE censor_arg); + // cl1mp.cpp ------------------------------- + int cl1mp(int k, int l, int m, int n, int nklmd, int n2d, LDBLE *q_arg, + int *kode, LDBLE toler, int *iter, LDBLE *x_arg, LDBLE *res_arg, + LDBLE *error, LDBLE *cu_arg, int *iu, int *s, int check, + LDBLE censor_arg); - // class_main.cpp ------------------------------- - int write_banner(void); + // class_main.cpp ------------------------------- + int write_banner(void); - /* default.cpp */ + /* default.cpp */ public: - //int close_input_files(void); - //int close_output_files(void); - //static int istream_getc(void* cookie); - int process_file_names(int argc, char* argv[], std::istream** db_cookie, - std::istream** input_cookie, int log); + // int close_input_files(void); + // int close_output_files(void); + // static int istream_getc(void* cookie); + int process_file_names(int argc, char *argv[], std::istream **db_cookie, + std::istream **input_cookie, int log); - /* PHRQ_io_output.cpp */ - void screen_msg(const char* str); + /* PHRQ_io_output.cpp */ + void screen_msg(const char *str); - void echo_msg(const char* err_str); - int warning_msg(const char* err_str); - void set_forward_output_to_log(int value); - int get_forward_output_to_log(void); + void echo_msg(const char *err_str); + int warning_msg(const char *err_str); + void set_forward_output_to_log(int value); + int get_forward_output_to_log(void); - // dump_ostream - bool dump_open(const char* file_name); - void dump_flush(void); - void dump_close(void); - void dump_msg(const char* str); + // dump_ostream + bool dump_open(const char *file_name); + void dump_flush(void); + void dump_close(void); + void dump_msg(const char *str); - // log_ostream - bool log_open(const char* file_name); - void log_flush(void); - void log_close(void); - void log_msg(const char* str); + // log_ostream + bool log_open(const char *file_name); + void log_flush(void); + void log_close(void); + void log_msg(const char *str); - // error_ostream - bool error_open(const char* file_name); - void error_flush(void); - void error_close(void); - void error_msg(const char* str, bool stop = false); + // error_ostream + bool error_open(const char *file_name); + void error_flush(void); + void error_close(void); + void error_msg(const char *str, bool stop = false); - // output_ostream - bool output_open(const char* file_name); - void output_flush(void); - void output_close(void); - void output_msg(const char* str); + // output_ostream + bool output_open(const char *file_name); + void output_flush(void); + void output_close(void); + void output_msg(const char *str); - // punch_ostream - bool punch_open(const char* file_name, int n_user); - void punch_flush(void); - void punch_close(void); - void punch_msg(const char* str); + // punch_ostream + bool punch_open(const char *file_name, int n_user); + void punch_flush(void); + void punch_close(void); + void punch_msg(const char *str); - void fpunchf_heading(const char* name); - void fpunchf(const char* name, const char* format, double d); - void fpunchf(const char* name, const char* format, char* d); - void fpunchf(const char* name, const char* format, int d); - void fpunchf_user(int user_index, const char* format, double d); - void fpunchf_user(int user_index, const char* format, char* d); - int fpunchf_end_row(const char* format); - // input.cpp ------------------------------- - int reading_database(void); - void set_reading_database(int reading_database); - int check_line(const char* string, int allow_empty, int allow_eof, - int allow_keyword, int print); - int check_line_impl(const char* string, int allow_empty, - int allow_eof, int allow_keyword, int print); - int get_line(void); - //int get_logical_line(void* cookie, int* l); - int read_database(void); - int run_simulations(void); + void fpunchf_heading(const char *name); + void fpunchf(const char *name, const char *format, double d); + void fpunchf(const char *name, const char *format, char *d); + void fpunchf(const char *name, const char *format, int d); + void fpunchf_user(int user_index, const char *format, double d); + void fpunchf_user(int user_index, const char *format, char *d); + int fpunchf_end_row(const char *format); + // input.cpp ------------------------------- + int reading_database(void); + void set_reading_database(int reading_database); + int check_line(const char *string, int allow_empty, int allow_eof, + int allow_keyword, int print); + int check_line_impl(const char *string, int allow_empty, int allow_eof, + int allow_keyword, int print); + int get_line(void); + // int get_logical_line(void* cookie, int* l); + int read_database(void); + int run_simulations(void); - // integrate.cpp ------------------------------- - int calc_all_g(void); - int calc_init_g(void); - int initial_surface_water(void); - int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1); - int calc_all_donnan(void); - int calc_init_donnan(void); - LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector &zcorr); - LDBLE g_function(LDBLE x_value); - LDBLE midpnt(LDBLE x1, LDBLE x2, int n); - void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv, - LDBLE* dy); - LDBLE qromb_midpnt(cxxSurfaceCharge* charge_ptr, LDBLE x1, LDBLE x2); + // integrate.cpp ------------------------------- + int calc_all_g(void); + int calc_init_g(void); + int initial_surface_water(void); + int sum_diffuse_layer(cxxSurfaceCharge *surface_charge_ptr1); + int calc_all_donnan(void); + int calc_init_donnan(void); + LDBLE calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, + LDBLE nDbl, LDBLE f_free, std::vector &zcorr); + LDBLE g_function(LDBLE x_value); + LDBLE midpnt(LDBLE x1, LDBLE x2, int n); + void polint(LDBLE *xa, LDBLE *ya, int n, LDBLE xv, LDBLE *yv, LDBLE *dy); + LDBLE qromb_midpnt(cxxSurfaceCharge *charge_ptr, LDBLE x1, LDBLE x2); - // inverse.cpp ------------------------------- - int inverse_models(void); - int add_to_file(const char* filename, const char* string); - int bit_print(unsigned long bits, int l); - int carbon_derivs(class inverse* inv_ptr); - int check_isotopes(class inverse* inv_ptr); - int check_solns(class inverse* inv_ptr); - bool set_isotope_unknowns(class inverse* inv_ptrs); - cxxSolutionIsotope* get_isotope(cxxSolution* solution_ptr, const char* elt); - LDBLE get_inv_total(cxxSolution* solution_ptr, const char* elt); - int isotope_balance_equation(class inverse* inv_ptr, int row, int n); - int post_mortem(void); - bool test_cl1_solution(void); - unsigned long get_bits(unsigned long bits, int position, int number); - unsigned long minimal_solve(class inverse* inv_ptr, - unsigned long minimal_bits); - void dump_netpath(class inverse* inv_ptr); - int dump_netpath_pat(class inverse* inv_ptr); - int next_set_phases(class inverse* inv_ptr, int first_of_model_size, - int model_size); - int phase_isotope_inequalities(class inverse* inv_ptr); - int print_model(class inverse* inv_ptr); - int punch_model_heading(class inverse* inv_ptr); - int punch_model(class inverse* inv_ptr); - void print_isotope(FILE* netpath_file, cxxSolution* solution_ptr, - const char* elt, const char* string); - void print_total(FILE* netpath_file, cxxSolution* solution_ptr, - const char* elt, const char* string); - void print_total_multi(FILE* netpath_file, cxxSolution* solution_ptr, - const char* string, const char* elt0, - const char* elt1, const char* elt2, const char* elt3, - const char* elt4); + // inverse.cpp ------------------------------- + int inverse_models(void); + int add_to_file(const char *filename, const char *string); + int bit_print(unsigned long bits, int l); + int carbon_derivs(class inverse *inv_ptr); + int check_isotopes(class inverse *inv_ptr); + int check_solns(class inverse *inv_ptr); + bool set_isotope_unknowns(class inverse *inv_ptrs); + cxxSolutionIsotope *get_isotope(cxxSolution *solution_ptr, const char *elt); + LDBLE get_inv_total(cxxSolution *solution_ptr, const char *elt); + int isotope_balance_equation(class inverse *inv_ptr, int row, int n); + int post_mortem(void); + bool test_cl1_solution(void); + unsigned long get_bits(unsigned long bits, int position, int number); + unsigned long minimal_solve(class inverse *inv_ptr, + unsigned long minimal_bits); + void dump_netpath(class inverse *inv_ptr); + int dump_netpath_pat(class inverse *inv_ptr); + int next_set_phases(class inverse *inv_ptr, int first_of_model_size, + int model_size); + int phase_isotope_inequalities(class inverse *inv_ptr); + int print_model(class inverse *inv_ptr); + int punch_model_heading(class inverse *inv_ptr); + int punch_model(class inverse *inv_ptr); + void print_isotope(FILE *netpath_file, cxxSolution *solution_ptr, + const char *elt, const char *string); + void print_total(FILE *netpath_file, cxxSolution *solution_ptr, + const char *elt, const char *string); + void print_total_multi(FILE *netpath_file, cxxSolution *solution_ptr, + const char *string, const char *elt0, const char *elt1, + const char *elt2, const char *elt3, const char *elt4); - void print_total_pat(FILE* netpath_file, const char* elt, - const char* string); - int range(class inverse* inv_ptr, unsigned long cur_bits); - int save_bad(unsigned long bits); - int save_good(unsigned long bits); - int save_minimal(unsigned long bits); - unsigned long set_bit(unsigned long bits, int position, int value); - int setup_inverse(class inverse* inv_ptr); - int set_initial_solution(int n_user_old, int n_user_new); - int set_ph_c(class inverse* inv_ptr, - int i, cxxSolution* soln_ptr_orig, int n_user_new, - LDBLE d_alk, LDBLE ph_factor, LDBLE alk_factor); - int shrink(class inverse* inv_ptr, LDBLE* array_in, - LDBLE* array_out, int* k, int* l, int* m, int* n, - unsigned long cur_bits, LDBLE* delta_l, int* col_back_l, - int* row_back_l); - int solve_inverse(class inverse* inv_ptr); - int solve_with_mask(class inverse* inv_ptr, unsigned long cur_bits); - int subset_bad(unsigned long bits); - int subset_minimal(unsigned long bits); - int superset_minimal(unsigned long bits); - int write_optimize_names(class inverse* inv_ptr); + void print_total_pat(FILE *netpath_file, const char *elt, const char *string); + int range(class inverse *inv_ptr, unsigned long cur_bits); + int save_bad(unsigned long bits); + int save_good(unsigned long bits); + int save_minimal(unsigned long bits); + unsigned long set_bit(unsigned long bits, int position, int value); + int setup_inverse(class inverse *inv_ptr); + int set_initial_solution(int n_user_old, int n_user_new); + int set_ph_c(class inverse *inv_ptr, int i, cxxSolution *soln_ptr_orig, + int n_user_new, LDBLE d_alk, LDBLE ph_factor, LDBLE alk_factor); + int shrink(class inverse *inv_ptr, LDBLE *array_in, LDBLE *array_out, int *k, + int *l, int *m, int *n, unsigned long cur_bits, LDBLE *delta_l, + int *col_back_l, int *row_back_l); + int solve_inverse(class inverse *inv_ptr); + int solve_with_mask(class inverse *inv_ptr, unsigned long cur_bits); + int subset_bad(unsigned long bits); + int subset_minimal(unsigned long bits); + int superset_minimal(unsigned long bits); + int write_optimize_names(class inverse *inv_ptr); - // isotopes.cpp ------------------------------- - int add_isotopes(cxxSolution& solution_ptr); - int calculate_values(void); - int calculate_isotope_moles(class element* elt_ptr, - cxxSolution* solution_ptr, LDBLE total_moles); - LDBLE convert_isotope(class master_isotope* master_isotope_ptr, LDBLE ratio); - int from_pcil(class master_isotope* master_isotope_ptr); - int from_permil(class master_isotope* master_isotope_ptr, LDBLE major_total); - int from_pct(class master_isotope* master_isotope_ptr, LDBLE major_total); - int from_tu(class master_isotope* master_isotope_ptr); - class calculate_value* calculate_value_alloc(void); - int calculate_value_free(class calculate_value* calculate_value_ptr); - class calculate_value* calculate_value_search(const char* name); - class calculate_value* calculate_value_store(const char* name, - int replace_if_found); - class isotope_alpha* isotope_alpha_alloc(void); - class isotope_alpha* isotope_alpha_search(const char* name); - class isotope_alpha* isotope_alpha_store(const char* name, - int replace_if_found); - class isotope_ratio* isotope_ratio_alloc(void); - class isotope_ratio* isotope_ratio_search(const char* name); - class isotope_ratio* isotope_ratio_store(const char* name, - int replace_if_found); - class master_isotope* master_isotope_store(const char* name, - int replace_if_found); - class master_isotope* master_isotope_alloc(void); - class master_isotope* master_isotope_search(const char* name); - int print_initial_solution_isotopes(void); - int print_isotope_ratios(void); - int print_isotope_alphas(void); - int punch_isotopes(void); - int punch_calculate_values(void); - int read_calculate_values(void); - int read_isotopes(void); - int read_isotope_ratios(void); - int read_isotope_alphas(void); - int calculate_value_init(class calculate_value* calculate_value_ptr); - int isotope_alpha_init(class isotope_alpha* isotope_alpha_ptr); - int isotope_ratio_init(class isotope_ratio* isotope_ratio_ptr); - int master_isotope_init(class master_isotope* master_isotope_ptr); + // isotopes.cpp ------------------------------- + int add_isotopes(cxxSolution &solution_ptr); + int calculate_values(void); + int calculate_isotope_moles(class element *elt_ptr, cxxSolution *solution_ptr, + LDBLE total_moles); + LDBLE convert_isotope(class master_isotope *master_isotope_ptr, LDBLE ratio); + int from_pcil(class master_isotope *master_isotope_ptr); + int from_permil(class master_isotope *master_isotope_ptr, LDBLE major_total); + int from_pct(class master_isotope *master_isotope_ptr, LDBLE major_total); + int from_tu(class master_isotope *master_isotope_ptr); + class calculate_value *calculate_value_alloc(void); + int calculate_value_free(class calculate_value *calculate_value_ptr); + class calculate_value *calculate_value_search(const char *name); + class calculate_value *calculate_value_store(const char *name, + int replace_if_found); + class isotope_alpha *isotope_alpha_alloc(void); + class isotope_alpha *isotope_alpha_search(const char *name); + class isotope_alpha *isotope_alpha_store(const char *name, + int replace_if_found); + class isotope_ratio *isotope_ratio_alloc(void); + class isotope_ratio *isotope_ratio_search(const char *name); + class isotope_ratio *isotope_ratio_store(const char *name, + int replace_if_found); + class master_isotope *master_isotope_store(const char *name, + int replace_if_found); + class master_isotope *master_isotope_alloc(void); + class master_isotope *master_isotope_search(const char *name); + int print_initial_solution_isotopes(void); + int print_isotope_ratios(void); + int print_isotope_alphas(void); + int punch_isotopes(void); + int punch_calculate_values(void); + int read_calculate_values(void); + int read_isotopes(void); + int read_isotope_ratios(void); + int read_isotope_alphas(void); + int calculate_value_init(class calculate_value *calculate_value_ptr); + int isotope_alpha_init(class isotope_alpha *isotope_alpha_ptr); + int isotope_ratio_init(class isotope_ratio *isotope_ratio_ptr); + int master_isotope_init(class master_isotope *master_isotope_ptr); + + // kinetics.cpp ------------------------------- + void cvode_init(void); + bool cvode_update_reactants(int i, int nsaver, bool save_it); + int run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction); + int set_and_run(int i, int use_mix, int use_kinetics, int nsaver, + LDBLE step_fraction); + int set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver, + LDBLE step_fraction); + int set_advection(int i, int use_mix, int use_kinetics, int nsaver); + int free_cvode(void); - // kinetics.cpp ------------------------------- - void cvode_init(void); - bool cvode_update_reactants(int i, int nsaver, bool save_it); - int run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction); - int set_and_run(int i, int use_mix, int use_kinetics, int nsaver, - LDBLE step_fraction); - int set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver, - LDBLE step_fraction); - int set_advection(int i, int use_mix, int use_kinetics, int nsaver); - int free_cvode(void); public: - static void f(integertype N, realtype t, N_Vector y, N_Vector ydot, - void* f_data); - static void Jac(integertype N, DenseMat J, RhsFn f, void* f_data, realtype t, - N_Vector y, N_Vector fy, N_Vector ewt, realtype h, - realtype uround, void* jac_data, long int* nfePtr, - N_Vector vtemp1, N_Vector vtemp2, N_Vector vtemp3); + static void f(integertype N, realtype t, N_Vector y, N_Vector ydot, + void *f_data); + static void Jac(integertype N, DenseMat J, RhsFn f, void *f_data, realtype t, + N_Vector y, N_Vector fy, N_Vector ewt, realtype h, + realtype uround, void *jac_data, long int *nfePtr, + N_Vector vtemp1, N_Vector vtemp2, N_Vector vtemp3); - int calc_final_kinetic_reaction(cxxKinetics* kinetics_ptr); - int calc_kinetic_reaction(cxxKinetics* kinetics_ptr, - LDBLE time_step); - bool limit_rates(cxxKinetics* kinetics_ptr); - int rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver, - LDBLE step_fraction); - int set_reaction(int i, int use_mix, int use_kinetics); - int set_transport(int i, int use_mix, int use_kinetics, int nsaver); - int store_get_equi_reactants(int k, int kin_end); + int calc_final_kinetic_reaction(cxxKinetics *kinetics_ptr); + int calc_kinetic_reaction(cxxKinetics *kinetics_ptr, LDBLE time_step); + bool limit_rates(cxxKinetics *kinetics_ptr); + int rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver, + LDBLE step_fraction); + int set_reaction(int i, int use_mix, int use_kinetics); + int set_transport(int i, int use_mix, int use_kinetics, int nsaver); + int store_get_equi_reactants(int k, int kin_end); - // mainsubs.cpp ------------------------------- - std::ifstream* open_input_stream(std::string query, std::string& default_name, std::ios_base::openmode mode, bool batch); - std::ofstream* open_output_stream(std::string query, std::string& default_name, std::ios_base::openmode mode, bool batch); - int copy_entities(void); - void do_mixes(void); - void initialize(void); - int initial_exchangers(int print); - int initial_gas_phases(int print); - int initial_solutions(int print); + // mainsubs.cpp ------------------------------- + std::ifstream *open_input_stream(std::string query, std::string &default_name, + std::ios_base::openmode mode, bool batch); + std::ofstream *open_output_stream(std::string query, + std::string &default_name, + std::ios_base::openmode mode, bool batch); + int copy_entities(void); + void do_mixes(void); + void initialize(void); + int initial_exchangers(int print); + int initial_gas_phases(int print); + int initial_solutions(int print); - int step_save_exch(int n_user); - int step_save_surf(int n_user); - int initial_surfaces(int print); - int reactions(void); - int saver(void); - int xsolution_save(int k_user); - int xexchange_save(int n_user); - int xgas_save(int n_user); - int xpp_assemblage_save(int n_user); - int xss_assemblage_save(int n_user); - int xsurface_save(int n_user); - int do_initialize(void); - int do_status(void); - void save_init(int i); - int copy_use(int i); - int set_use(void); + int step_save_exch(int n_user); + int step_save_surf(int n_user); + int initial_surfaces(int print); + int reactions(void); + int saver(void); + int xsolution_save(int k_user); + int xexchange_save(int n_user); + int xgas_save(int n_user); + int xpp_assemblage_save(int n_user); + int xss_assemblage_save(int n_user); + int xsurface_save(int n_user); + int do_initialize(void); + int do_status(void); + void save_init(int i); + int copy_use(int i); + int set_use(void); - // model.cpp ------------------------------- - int check_residuals(void); - int free_model_allocs(void); - int ineq(int kode); - int model(void); - int jacobian_sums(void); - int mb_gases(void); - int mb_ss(void); - int mb_sums(void); - int molalities(int allow_overflow); - int reset(void); - int residuals(void); - int set(int initial); - int sum_species(void); - int surface_model(void); - LDBLE ss_root(LDBLE a0, LDBLE a1, LDBLE kc, LDBLE kb, LDBLE xcaq, - LDBLE xbaq); - LDBLE ss_halve(LDBLE a0, LDBLE a1, LDBLE x0, LDBLE x1, LDBLE kc, - LDBLE kb, LDBLE xcaq, LDBLE xbaq); - LDBLE ss_f(LDBLE xb, LDBLE a0, LDBLE a1, LDBLE kc, LDBLE kb, - LDBLE xcaq, LDBLE xbaq); - int numerical_jacobian(void); - void set_inert_moles(void); - void unset_inert_moles(void); + // model.cpp ------------------------------- + int check_residuals(void); + int free_model_allocs(void); + int ineq(int kode); + int model(void); + int jacobian_sums(void); + int mb_gases(void); + int mb_ss(void); + int mb_sums(void); + int molalities(int allow_overflow); + int reset(void); + int residuals(void); + int set(int initial); + int sum_species(void); + int surface_model(void); + LDBLE ss_root(LDBLE a0, LDBLE a1, LDBLE kc, LDBLE kb, LDBLE xcaq, LDBLE xbaq); + LDBLE ss_halve(LDBLE a0, LDBLE a1, LDBLE x0, LDBLE x1, LDBLE kc, LDBLE kb, + LDBLE xcaq, LDBLE xbaq); + LDBLE ss_f(LDBLE xb, LDBLE a0, LDBLE a1, LDBLE kc, LDBLE kb, LDBLE xcaq, + LDBLE xbaq); + int numerical_jacobian(void); + void set_inert_moles(void); + void unset_inert_moles(void); #ifdef SLNQ - int add_trivial_eqns(int rows, int cols, LDBLE* matrix); - //int slnq(int n, LDBLE * a, LDBLE * delta, int ncols, int print); + int add_trivial_eqns(int rows, int cols, LDBLE *matrix); + // int slnq(int n, LDBLE * a, LDBLE * delta, int ncols, int print); #endif - int calc_gas_pressures(void); - int calc_fixed_volume_gas_pressures(void); - int calc_ss_fractions(void); - int gammas(LDBLE mu); - int gammas_a_f(int i); - int initial_guesses(void); - int revise_guesses(void); - int ss_binary(cxxSS* ss_ptr); - int ss_ideal(cxxSS* ss_ptr); + int calc_gas_pressures(void); + int calc_fixed_volume_gas_pressures(void); + double calc_gas_binary_parameter(std::string name1, std::string name2) const; + int calc_ss_fractions(void); + int gammas(LDBLE mu); + int gammas_a_f(int i); + int initial_guesses(void); + int revise_guesses(void); + int ss_binary(cxxSS *ss_ptr); + int ss_ideal(cxxSS *ss_ptr); - // parse.cpp ------------------------------- - int check_eqn(int association); - int get_charge(char* charge, size_t charge_size, LDBLE* z); - int get_elt(const char** t_ptr, std::string& element, int* i); - int get_elts_in_species(const char** t_ptr, LDBLE coef); - int get_num(const char** t_ptr, LDBLE* num); - int get_secondary_in_species(const char** t_ptr, LDBLE coef); - int parse_eq(char* eqn, std::vector& new_elt_list, int association); - int get_coef(LDBLE* coef, const char** eqnaddr); - int get_secondary(const char** t_ptr, char* element, int* i); - int get_species(const char** ptr); + // parse.cpp ------------------------------- + int check_eqn(int association); + int get_charge(char *charge, size_t charge_size, LDBLE *z); + int get_elt(const char **t_ptr, std::string &element, int *i); + int get_elts_in_species(const char **t_ptr, LDBLE coef); + int get_num(const char **t_ptr, LDBLE *num); + int get_secondary_in_species(const char **t_ptr, LDBLE coef); + int parse_eq(char *eqn, std::vector &new_elt_list, + int association); + int get_coef(LDBLE *coef, const char **eqnaddr); + int get_secondary(const char **t_ptr, char *element, int *i); + int get_species(const char **ptr); - // phqalloc.cpp ------------------------------- + // phqalloc.cpp ------------------------------- public: #if !defined(NDEBUG) - void* PHRQ_malloc(size_t, const char*, int); - void* PHRQ_calloc(size_t, size_t, const char*, int); - void* PHRQ_realloc(void*, size_t, const char*, int); + void *PHRQ_malloc(size_t, const char *, int); + void *PHRQ_calloc(size_t, size_t, const char *, int); + void *PHRQ_realloc(void *, size_t, const char *, int); #else - void* PHRQ_malloc(size_t); - void* PHRQ_calloc(size_t, size_t); - void* PHRQ_realloc(void*, size_t); + void *PHRQ_malloc(size_t); + void *PHRQ_calloc(size_t, size_t); + void *PHRQ_realloc(void *, size_t); #endif - void PHRQ_free(void* ptr); - void PHRQ_free_all(void); + void PHRQ_free(void *ptr); + void PHRQ_free_all(void); public: + // pitzer.cpp ------------------------------- + class pitz_param *pitz_param_read(char *string, int n); + void pitz_param_store(class pitz_param *pzp_ptr); + void sit_param_store(class pitz_param *pzp_ptr); + class pitz_param *pitz_param_copy(const class pitz_param *src); + class theta_param *theta_param_search(LDBLE zj, LDBLE zk); + void pitzer_make_lists(void); + int gammas_pz(bool exch_a_f); + int model_pz(void); + int pitzer(void); + int pitzer_clean_up(void); + int pitzer_init(void); + int pitzer_tidy(void); + int read_pitzer(void); + int set_pz(int initial); + int calc_pitz_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR); + int check_gammas_pz(void); + int ISPEC(const char *name); + LDBLE G(LDBLE Y); + LDBLE GP(LDBLE Y); + int ETHETAS(LDBLE ZJ, LDBLE ZK, LDBLE I, LDBLE *etheta, LDBLE *ethetap); + void ETHETA_PARAMS(LDBLE X, LDBLE &JAY, LDBLE &JPRIME); + int pitzer_initial_guesses(void); + int pitzer_revise_guesses(void); + int PTEMP(LDBLE TK); + int jacobian_pz(void); - // pitzer.cpp ------------------------------- - class pitz_param* pitz_param_read(char* string, int n); - void pitz_param_store(class pitz_param* pzp_ptr); - void sit_param_store(class pitz_param* pzp_ptr); - class pitz_param* pitz_param_copy(const class pitz_param* src); - class theta_param* theta_param_search(LDBLE zj, LDBLE zk); - void pitzer_make_lists(void); - int gammas_pz(bool exch_a_f); - int model_pz(void); - int pitzer(void); - int pitzer_clean_up(void); - int pitzer_init(void); - int pitzer_tidy(void); - int read_pitzer(void); - int set_pz(int initial); - int calc_pitz_param(class pitz_param* pz_ptr, LDBLE TK, LDBLE TR); - int check_gammas_pz(void); - int ISPEC(const char* name); - LDBLE G(LDBLE Y); - LDBLE GP(LDBLE Y); - int ETHETAS(LDBLE ZJ, LDBLE ZK, LDBLE I, LDBLE* etheta, - LDBLE* ethetap); - void ETHETA_PARAMS(LDBLE X, LDBLE& JAY, LDBLE& JPRIME); - int pitzer_initial_guesses(void); - int pitzer_revise_guesses(void); - int PTEMP(LDBLE TK); - int jacobian_pz(void); + // prep.cpp ------------------------------- + int add_potential_factor(void); + int add_cd_music_factors(int n); + int add_surface_charge_balance(void); + int add_cd_music_charge_balances(int i); + int build_gas_phase(void); + int build_fixed_volume_gas(void); + int build_jacobian_sums(int k); + int build_mb_sums(void); + int build_min_exch(void); + int build_model(void); + int build_pure_phases(void); + int build_ss_assemblage(void); + int build_solution_phase_boundaries(void); + int build_species_list(int n); + int build_min_surface(void); + LDBLE calc_lk_phase(phase *p_ptr, LDBLE TK, LDBLE pa); + LDBLE calc_PR(std::vector phase_ptrs, LDBLE P, LDBLE TK, + LDBLE V_m); + LDBLE calc_PR(); + int calc_vm(LDBLE tc, LDBLE pa); + LDBLE calc_vm0(const char *species_name, LDBLE tc, LDBLE pa, LDBLE mu); + int clear(void); + int convert_units(cxxSolution *solution_ptr); + class unknown *find_surface_charge_unknown(std::string &str_ptr, int plane); + std::vector get_list_master_ptrs(const char *cptr, + class master *master_ptr); + int inout(void); + int is_special(class species *spec); + int mb_for_species_aq(int n); + int mb_for_species_ex(int n); + int mb_for_species_surf(int n); + int quick_setup(void); + int resetup_master(void); + int save_model(void); + int setup_exchange(void); + int setup_gas_phase(void); + int setup_fixed_volume_gas(void); + int setup_master_rxn(const std::vector &master_ptr_list, + const std::string &pe_rxn); + int setup_pure_phases(void); + int adjust_setup_pure_phases(void); + int setup_related_surface(void); + int setup_ss_assemblage(void); + int setup_solution(void); + int adjust_setup_solution(void); + int setup_surface(void); + int setup_unknowns(void); + int store_dn(int k, LDBLE *source, int row, LDBLE coef_in, + LDBLE *gamma_source); + int store_jacob(LDBLE *source, LDBLE *target, LDBLE coef); + int store_jacob0(int row, int column, LDBLE coef); + int store_mb(LDBLE *source, LDBLE *target, LDBLE coef); + int store_mb_unknowns(class unknown *unknown_ptr, LDBLE *LDBLE_ptr, + LDBLE coef, LDBLE *gamma_ptr); + int store_sum_deltas(LDBLE *source, LDBLE *target, LDBLE coef); + int tidy_redox(void); + int write_mb_eqn_x(void); + int write_mb_for_species_list(int n); + int write_mass_action_eqn_x(int stop); - // prep.cpp ------------------------------- - int add_potential_factor(void); - int add_cd_music_factors(int n); - int add_surface_charge_balance(void); - int add_cd_music_charge_balances(int i); - int build_gas_phase(void); - int build_fixed_volume_gas(void); - int build_jacobian_sums(int k); - int build_mb_sums(void); - int build_min_exch(void); - int build_model(void); - int build_pure_phases(void); - int build_ss_assemblage(void); - int build_solution_phase_boundaries(void); - int build_species_list(int n); - int build_min_surface(void); - LDBLE calc_lk_phase(phase* p_ptr, LDBLE TK, LDBLE pa); - LDBLE calc_PR(std::vector phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m); - LDBLE calc_PR(); - int calc_vm(LDBLE tc, LDBLE pa); - LDBLE calc_vm0(const char *species_name, LDBLE tc, LDBLE pa, LDBLE mu); - int clear(void); - int convert_units(cxxSolution* solution_ptr); - class unknown* find_surface_charge_unknown(std::string& str_ptr, int plane); - std::vector get_list_master_ptrs(const char* cptr, class master* master_ptr); - int inout(void); - int is_special(class species* spec); - int mb_for_species_aq(int n); - int mb_for_species_ex(int n); - int mb_for_species_surf(int n); - int quick_setup(void); - int resetup_master(void); - int save_model(void); - int setup_exchange(void); - int setup_gas_phase(void); - int setup_fixed_volume_gas(void); - int setup_master_rxn(const std::vector& master_ptr_list, - const std::string& pe_rxn); - int setup_pure_phases(void); - int adjust_setup_pure_phases(void); - int setup_related_surface(void); - int setup_ss_assemblage(void); - int setup_solution(void); - int adjust_setup_solution(void); - int setup_surface(void); - int setup_unknowns(void); - int store_dn(int k, LDBLE* source, int row, LDBLE coef_in, - LDBLE* gamma_source); - int store_jacob(LDBLE* source, LDBLE* target, LDBLE coef); - int store_jacob0(int row, int column, LDBLE coef); - int store_mb(LDBLE* source, LDBLE* target, LDBLE coef); - int store_mb_unknowns(class unknown* unknown_ptr, LDBLE* LDBLE_ptr, - LDBLE coef, LDBLE* gamma_ptr); - int store_sum_deltas(LDBLE* source, LDBLE* target, LDBLE coef); - int tidy_redox(void); - int write_mb_eqn_x(void); - int write_mb_for_species_list(int n); - int write_mass_action_eqn_x(int stop); + int check_same_model(void); + int k_temp(LDBLE tc, LDBLE pa); + LDBLE k_calc(LDBLE *logk, LDBLE tempk, LDBLE presPa); + int prep(void); + int reprep(void); + int rewrite_master_to_secondary(class master *master_ptr1, + class master *master_ptr2); + int switch_bases(void); + int write_phase_sys_total(int n); - int check_same_model(void); - int k_temp(LDBLE tc, LDBLE pa); - LDBLE k_calc(LDBLE* logk, LDBLE tempk, LDBLE presPa); - int prep(void); - int reprep(void); - int rewrite_master_to_secondary(class master* master_ptr1, - class master* master_ptr2); - int switch_bases(void); - int write_phase_sys_total(int n); - - // print.cpp ------------------------------- - char* sformatf(const char* format, ...); - int array_print(LDBLE* array_l, int row_count, int column_count, - int max_column_count); - int set_pr_in_false(void); - int print_all(void); - int print_exchange(void); - int print_gas_phase(void); - int print_master_reactions(void); - int print_species(void); - int print_surface(void); - int print_user_print(void); - int punch_all(void); - int print_alkalinity(void); - int print_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr); - int print_eh(void); - int print_reaction(void); - int print_kinetics(void); - int print_mix(void); - int print_pp_assemblage(void); - int print_ss_assemblage(void); - int print_saturation_indices(void); - int print_surface_cd_music(void); - int print_totals(void); - int print_using(void); - int punch_gas_phase(void); - int punch_identifiers(void); - int punch_kinetics(void); - int punch_molalities(void); - int punch_activities(void); - int punch_pp_assemblage(void); - int punch_ss_assemblage(void); - int punch_saturation_indices(void); - int punch_totals(void); - int punch_user_punch(void); + // print.cpp ------------------------------- + char *sformatf(const char *format, ...); + int array_print(LDBLE *array_l, int row_count, int column_count, + int max_column_count); + int set_pr_in_false(void); + int print_all(void); + int print_exchange(void); + int print_gas_phase(void); + int print_master_reactions(void); + int print_species(void); + int print_surface(void); + int print_user_print(void); + int punch_all(void); + int print_alkalinity(void); + int print_diffuse_layer(cxxSurfaceCharge *surface_charge_ptr); + int print_eh(void); + int print_reaction(void); + int print_kinetics(void); + int print_mix(void); + int print_pp_assemblage(void); + int print_ss_assemblage(void); + int print_saturation_indices(void); + int print_surface_cd_music(void); + int print_totals(void); + int print_using(void); + int punch_gas_phase(void); + int punch_identifiers(void); + int punch_kinetics(void); + int punch_molalities(void); + int punch_activities(void); + int punch_pp_assemblage(void); + int punch_ss_assemblage(void); + int punch_saturation_indices(void); + int punch_totals(void); + int punch_user_punch(void); #if defined MULTICHART - int punch_user_graph(void); + int punch_user_graph(void); #endif - // read.cpp ------------------------------- - int read_input(void); - int* read_list_ints_range(const char** ptr, int* count_ints, int positive, - int* int_list); - int read_list_ints_range(const char** cptr, bool positive, std::vector& int_list); + // read.cpp ------------------------------- + int read_input(void); + int *read_list_ints_range(const char **ptr, int *count_ints, int positive, + int *int_list); + int read_list_ints_range(const char **cptr, bool positive, + std::vector &int_list); - int read_log_k_only(const char* cptr, LDBLE* log_k); - int read_t_c_only(const char* cptr, LDBLE* t_c); - int read_p_c_only(const char* cptr, LDBLE* p_c); - int read_omega_only(const char* cptr, LDBLE* omega); - int read_number_description(const char* cptr, int* n_user, int* n_user_end, - char** description, int allow_negative = FALSE); - int check_key(const char* str); - int check_units(std::string& tot_units, bool alkalinity, bool check_compatibility, - const char* default_units, bool print); - int find_option(const char* item, int* n, const char** list, int count_list, - int exact); - int get_option(const char** opt_list, int count_opt_list, const char** next_char); - int get_true_false(const char* string, int default_value); + int read_log_k_only(const char *cptr, LDBLE *log_k); + int read_t_c_only(const char *cptr, LDBLE *t_c); + int read_p_c_only(const char *cptr, LDBLE *p_c); + int read_omega_only(const char *cptr, LDBLE *omega); + int read_number_description(const char *cptr, int *n_user, int *n_user_end, + char **description, int allow_negative = FALSE); + int check_key(const char *str); + int check_units(std::string &tot_units, bool alkalinity, + bool check_compatibility, const char *default_units, + bool print); + int find_option(const char *item, int *n, const char **list, int count_list, + int exact); + int get_option(const char **opt_list, int count_opt_list, + const char **next_char); + int get_true_false(const char *string, int default_value); - int add_psi_master_species(char* token); - int read_advection(void); - int read_analytical_expression_only(const char* cptr, LDBLE* log_k); - /* VP: Density Start */ - int read_millero_abcdef(const char* cptr, LDBLE* abcdef); - /* VP: Density End */ - int read_viscosity_parms(const char* cptr, LDBLE* Jones_Dole); - int read_copy(void); - int read_debug(void); - int read_delta_h_only(const char* cptr, LDBLE* delta_h, - DELTA_H_UNIT* units); - int read_aq_species_vm_parms(const char* cptr, LDBLE* delta_v); - int read_vm_only(const char* cptr, LDBLE* delta_v, - DELTA_V_UNIT* units); - int read_phase_vm(const char* cptr, LDBLE* delta_v, - DELTA_V_UNIT* units); - int read_llnl_aqueous_model_parameters(void); - int read_exchange(void); - int read_exchange_master_species(void); - int read_exchange_species(void); - int read_gas_phase(void); - int read_incremental_reactions(void); - int read_inverse(void); - int read_inv_balances(class inverse* inverse_ptr, const char* next_char); - int read_inv_isotopes(class inverse* inverse_ptr, const char* cptr); - int read_inv_phases(class inverse* inverse_ptr, const char* next_char); - int read_kinetics(void); - bool read_vector_doubles(const char** ptr, std::vector& v); - bool read_vector_ints(const char** cptr, std::vector& v, int positive); - bool read_vector_t_f(const char** ptr, std::vector& v); - int read_master_species(void); - int read_rate_parameters_pk(void); - int read_rate_parameters_svd(void); - int read_rate_parameters_hermanska(void); - int read_mean_gammas(void); - int read_mix(void); - int read_entity_mix(std::map& mix_map); - //int read_solution_mix(void); - int read_named_logk(void); - int read_phases(void); - int read_print(void); - int read_pp_assemblage(void); - int read_rates(void); - int read_reaction(void); - int read_reaction_reactants(cxxReaction* reaction_ptr); - int read_reaction_steps(cxxReaction* reaction_ptr); - int read_solid_solutions(void); - int read_temperature(void); - //int read_reaction_temps(struct temperature* temperature_ptr); - int read_reaction_pressure(void); - int read_reaction_pressure_raw(void); - int read_save(void); - int read_selected_output(void); - int read_solution(void); - int read_species(void); - int read_surface(void); - int read_surface_master_species(void); - int read_surface_species(void); - int read_use(void); - int read_title(void); - int read_user_print(void); - int read_user_punch(void); + int add_psi_master_species(char *token); + int read_advection(void); + int read_analytical_expression_only(const char *cptr, LDBLE *log_k); + /* VP: Density Start */ + int read_millero_abcdef(const char *cptr, LDBLE *abcdef); + /* VP: Density End */ + int read_viscosity_parms(const char *cptr, LDBLE *Jones_Dole); + int read_copy(void); + int read_debug(void); + int read_delta_h_only(const char *cptr, LDBLE *delta_h, DELTA_H_UNIT *units); + int read_aq_species_vm_parms(const char *cptr, LDBLE *delta_v); + int read_vm_only(const char *cptr, LDBLE *delta_v, DELTA_V_UNIT *units); + int read_phase_vm(const char *cptr, LDBLE *delta_v, DELTA_V_UNIT *units); + int read_llnl_aqueous_model_parameters(void); + int read_exchange(void); + int read_exchange_master_species(void); + int read_exchange_species(void); + int read_gas_phase(void); + int read_incremental_reactions(void); + int read_inverse(void); + int read_inv_balances(class inverse *inverse_ptr, const char *next_char); + int read_inv_isotopes(class inverse *inverse_ptr, const char *cptr); + int read_inv_phases(class inverse *inverse_ptr, const char *next_char); + int read_kinetics(void); + bool read_vector_doubles(const char **ptr, std::vector &v); + bool read_vector_ints(const char **cptr, std::vector &v, int positive); + bool read_vector_t_f(const char **ptr, std::vector &v); + int read_master_species(void); + int read_rate_parameters_pk(void); + int read_rate_parameters_svd(void); + int read_rate_parameters_hermanska(void); + int read_mean_gammas(void); + int read_gas_binary_parameters(void); + int read_mix(void); + int read_entity_mix(std::map &mix_map); + // int read_solution_mix(void); + int read_named_logk(void); + int read_phases(void); + int read_print(void); + int read_pp_assemblage(void); + int read_rates(void); + int read_reaction(void); + int read_reaction_reactants(cxxReaction *reaction_ptr); + int read_reaction_steps(cxxReaction *reaction_ptr); + int read_solid_solutions(void); + int read_temperature(void); + // int read_reaction_temps(struct temperature* temperature_ptr); + int read_reaction_pressure(void); + int read_reaction_pressure_raw(void); + int read_save(void); + int read_selected_output(void); + int read_solution(void); + int read_species(void); + int read_surface(void); + int read_surface_master_species(void); + int read_surface_species(void); + int read_use(void); + int read_title(void); + int read_user_print(void); + int read_user_punch(void); #if defined MULTICHART - int read_user_graph_handler(); + int read_user_graph_handler(); #endif - int next_keyword_or_option(const char** opt_list, int count_opt_list); - int cleanup_after_parser(CParser& parser); + int next_keyword_or_option(const char **opt_list, int count_opt_list); + int cleanup_after_parser(CParser &parser); - // ReadClass.cxx - int read_dump(void); - int read_delete(void); - int read_run_cells(void); - int streamify_to_next_keyword(std::istringstream& lines); - int dump_entities(void); - int delete_entities(void); - int run_as_cells(void); - void dump_ostream(std::ostream& os); + // ReadClass.cxx + int read_dump(void); + int read_delete(void); + int read_run_cells(void); + int streamify_to_next_keyword(std::istringstream &lines); + int dump_entities(void); + int delete_entities(void); + int run_as_cells(void); + void dump_ostream(std::ostream &os); - // readtr.cpp ------------------------------- - int read_transport(void); - int dump(void); - //int dump_exchange(int k); - //int dump_gas_phase(int k); - //int dump_kinetics(int k); - //int dump_mix(int k); - //int dump_pp_assemblage(int k); - //int dump_reaction(int k); - //int dump_ss_assemblage(int k); - //int dump_solution(int k); - //int dump_surface(int k); - int dump_cpp(void); - int read_line_LDBLEs(const char* next_char, LDBLE** d, int* count_d, - int* count_alloc); + // readtr.cpp ------------------------------- + int read_transport(void); + int dump(void); + // int dump_exchange(int k); + // int dump_gas_phase(int k); + // int dump_kinetics(int k); + // int dump_mix(int k); + // int dump_pp_assemblage(int k); + // int dump_reaction(int k); + // int dump_ss_assemblage(int k); + // int dump_solution(int k); + // int dump_surface(int k); + int dump_cpp(void); + int read_line_LDBLEs(const char *next_char, LDBLE **d, int *count_d, + int *count_alloc); - // sit.cpp ------------------------------- - int gammas_sit(void); - int model_sit(void); - int sit(void); - int sit_clean_up(void); - int sit_init(void); - int sit_tidy(void); - int read_sit(void); - int set_sit(int initial); - int calc_sit_param(class pitz_param* pz_ptr, LDBLE TK, LDBLE TR); - int check_gammas_sit(void); - int sit_ISPEC(const char* name); - /*int DH_AB (LDBLE TK, LDBLE *A, LDBLE *B);*/ - int sit_initial_guesses(void); - int sit_revise_guesses(void); - int PTEMP_SIT(LDBLE tk); - void sit_make_lists(void); - int jacobian_sit(void); + // sit.cpp ------------------------------- + int gammas_sit(void); + int model_sit(void); + int sit(void); + int sit_clean_up(void); + int sit_init(void); + int sit_tidy(void); + int read_sit(void); + int set_sit(int initial); + int calc_sit_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR); + int check_gammas_sit(void); + int sit_ISPEC(const char *name); + /*int DH_AB (LDBLE TK, LDBLE *A, LDBLE *B);*/ + int sit_initial_guesses(void); + int sit_revise_guesses(void); + int PTEMP_SIT(LDBLE tk); + void sit_make_lists(void); + int jacobian_sit(void); - // spread.cpp ------------------------------- - int read_solution_spread(void); - int copy_token_tab(std::string& token, const char** cptr); - int get_option_string(const char** opt_list, int count_opt_list, - const char** next_char); - int spread_row_free(class spread_row* spread_row_ptr); - int spread_row_to_solution(class spread_row* heading, - class spread_row* units, - class spread_row* data, - class defaults defaults); - class spread_row* string_to_spread_row(char* string); + // spread.cpp ------------------------------- + int read_solution_spread(void); + int copy_token_tab(std::string &token, const char **cptr); + int get_option_string(const char **opt_list, int count_opt_list, + const char **next_char); + int spread_row_free(class spread_row *spread_row_ptr); + int spread_row_to_solution(class spread_row *heading, class spread_row *units, + class spread_row *data, class defaults defaults); + class spread_row *string_to_spread_row(char *string); #ifdef PHREEQCI_GUI - void add_row(class spread_row* spread_row_ptr); - void free_spread(void); - class spread_row* copy_row(class spread_row* spread_row_ptr); + void add_row(class spread_row *spread_row_ptr); + void free_spread(void); + class spread_row *copy_row(class spread_row *spread_row_ptr); #endif - // step.cpp ------------------------------- - int step(LDBLE step_fraction); - int xsolution_zero(void); - int add_exchange(cxxExchange* exchange_ptr); - int add_gas_phase(cxxGasPhase* gas_phase_ptr); - int add_kinetics(cxxKinetics* kinetics_ptr); - int add_mix(cxxMix* mix_ptr); - int add_pp_assemblage(cxxPPassemblage* pp_assemblage_ptr); - int add_reaction(cxxReaction* reaction_ptr, int step_number, LDBLE step_fraction); - int add_ss_assemblage(cxxSSassemblage* ss_assemblage_ptr); - int add_solution(cxxSolution* solution_ptr, LDBLE extensive, - LDBLE intensive); - int add_surface(cxxSurface* surface_ptr); - int check_pp_assemblage(cxxPPassemblage* pp_assemblage_ptr); - int gas_phase_check(cxxGasPhase* gas_phase_ptr); - int pp_assemblage_check(cxxPPassemblage* pp_assemblage_ptr); - int reaction_calc(cxxReaction* reaction_ptr); - int solution_check(void); - int ss_assemblage_check(cxxSSassemblage* ss_assemblage_ptr); + // step.cpp ------------------------------- + int step(LDBLE step_fraction); + int xsolution_zero(void); + int add_exchange(cxxExchange *exchange_ptr); + int add_gas_phase(cxxGasPhase *gas_phase_ptr); + int add_kinetics(cxxKinetics *kinetics_ptr); + int add_mix(cxxMix *mix_ptr); + int add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr); + int add_reaction(cxxReaction *reaction_ptr, int step_number, + LDBLE step_fraction); + int add_ss_assemblage(cxxSSassemblage *ss_assemblage_ptr); + int add_solution(cxxSolution *solution_ptr, LDBLE extensive, LDBLE intensive); + int add_surface(cxxSurface *surface_ptr); + int check_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr); + int gas_phase_check(cxxGasPhase *gas_phase_ptr); + int pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr); + int reaction_calc(cxxReaction *reaction_ptr); + int solution_check(void); + int ss_assemblage_check(cxxSSassemblage *ss_assemblage_ptr); - // structures.cpp ------------------------------- - int clean_up(void); - int reinitialize(void); + // structures.cpp ------------------------------- + int clean_up(void); + int reinitialize(void); - int copier_add(class copier* copier_ptr, int n_user, int start, int end); - int copier_clear(class copier* copier_ptr); - // - CReaction CReaction_internal_copy(CReaction& rxn_ref); - double rxn_find_coef(CReaction& r_ptr, const char* str); - // - static int element_compare(const void* ptr1, const void* ptr2); - class element* element_store(const char* element); - // - int add_elt_list(const cxxNameDouble& nd, LDBLE coef); - int add_elt_list(const std::vector& el, double coef); - int change_hydrogen_in_elt_list(LDBLE charge); - int elt_list_combine(void); - static int elt_list_compare(const void* ptr1, const void* ptr2); - std::vector elt_list_internal_copy(const std::vector& el); - std::vector elt_list_vsave(void); - cxxNameDouble elt_list_NameDouble(void); - // - enum entity_type get_entity_enum(char* name); - // - class inverse* inverse_alloc(void); - int inverse_delete(int i); - static int inverse_isotope_compare(const void* ptr1, const void* ptr2); - class inverse* inverse_search(int n_user, int* n); - int inverse_sort(void); - // - class logk* logk_alloc(void); - int logk_copy2orig(class logk* logk_ptr); - class logk* logk_store(const char* name, int replace_if_found); - class logk* logk_search(const char* name); - // - class master* master_alloc(void); - static int master_compare(const void* ptr1, const void* ptr2); - int master_delete(const char* cptr); - class master* master_bsearch(const char* cptr); - class master* master_bsearch_primary(const char* cptr); - class master* master_bsearch_secondary(const char* cptr); - class master* master_search(const char* cptr, int* n); - class master* surface_get_psi_master(const char* name, int plane); - // - class phase* phase_bsearch(const char* cptr, int* j, int print); + int copier_add(class copier *copier_ptr, int n_user, int start, int end); + int copier_clear(class copier *copier_ptr); + // + CReaction CReaction_internal_copy(CReaction &rxn_ref); + double rxn_find_coef(CReaction &r_ptr, const char *str); + // + static int element_compare(const void *ptr1, const void *ptr2); + class element *element_store(const char *element); + // + int add_elt_list(const cxxNameDouble &nd, LDBLE coef); + int add_elt_list(const std::vector &el, double coef); + int change_hydrogen_in_elt_list(LDBLE charge); + int elt_list_combine(void); + static int elt_list_compare(const void *ptr1, const void *ptr2); + std::vector + elt_list_internal_copy(const std::vector &el); + std::vector elt_list_vsave(void); + cxxNameDouble elt_list_NameDouble(void); + // + enum entity_type get_entity_enum(char *name); + // + class inverse *inverse_alloc(void); + int inverse_delete(int i); + static int inverse_isotope_compare(const void *ptr1, const void *ptr2); + class inverse *inverse_search(int n_user, int *n); + int inverse_sort(void); + // + class logk *logk_alloc(void); + int logk_copy2orig(class logk *logk_ptr); + class logk *logk_store(const char *name, int replace_if_found); + class logk *logk_search(const char *name); + // + class master *master_alloc(void); + static int master_compare(const void *ptr1, const void *ptr2); + int master_delete(const char *cptr); + class master *master_bsearch(const char *cptr); + class master *master_bsearch_primary(const char *cptr); + class master *master_bsearch_secondary(const char *cptr); + class master *master_search(const char *cptr, int *n); + class master *surface_get_psi_master(const char *name, int plane); + // + class phase *phase_bsearch(const char *cptr, int *j, int print); #ifdef OBSOLETE - static int phase_compare(const void* ptr1, const void* ptr2); + static int phase_compare(const void *ptr1, const void *ptr2); #endif - int phase_delete(int i); - class phase* phase_store(const char* name); - // - class rate* rate_bsearch(const char* cptr, int* j); - int rate_free(class rate* rate_ptr); - class rate* rate_copy(const class rate* rate_ptr); - class rate* rate_search(const char* name, int* n); - int rate_sort(void); - // - static int s_compare(const void* ptr1, const void* ptr2); - int s_delete(int i); - class species* s_search(const char* name); - class species* s_store(const char* name, LDBLE z, int replace_if_found); - // - static int isotope_compare(const void* ptr1, const void* ptr2); - // - static int species_list_compare_alk(const void* ptr1, const void* ptr2); - static int species_list_compare_master(const void* ptr1, const void* ptr2); - int species_list_sort(void); - // - struct Change_Surf* change_surf_alloc(int count); - // - int system_duplicate(int i, int save_old); - // - // - bool phase_rxn_to_trxn(class phase* phase_ptr, CReaction& rxn_ptr); - bool trxn_add(CReaction& r_ptr, double coef, bool combine); - bool trxn_add_phase(CReaction& r_ref, double coef, bool combine); - int trxn_combine(void); - static int trxn_compare(const void* ptr1, const void* ptr2); - bool trxn_copy(CReaction& rxn_ref); - LDBLE trxn_find_coef(const char* str, int start); - int trxn_multiply(LDBLE coef); - int trxn_print(void); - int trxn_reverse_k(void); - int trxn_sort(void); - int trxn_swap(const char* token); + int phase_delete(int i); + class phase *phase_store(const char *name); + // + class rate *rate_bsearch(const char *cptr, int *j); + int rate_free(class rate *rate_ptr); + class rate *rate_copy(const class rate *rate_ptr); + class rate *rate_search(const char *name, int *n); + int rate_sort(void); + // + static int s_compare(const void *ptr1, const void *ptr2); + int s_delete(int i); + class species *s_search(const char *name); + class species *s_store(const char *name, LDBLE z, int replace_if_found); + // + static int isotope_compare(const void *ptr1, const void *ptr2); + // + static int species_list_compare_alk(const void *ptr1, const void *ptr2); + static int species_list_compare_master(const void *ptr1, const void *ptr2); + int species_list_sort(void); + // + struct Change_Surf *change_surf_alloc(int count); + // + int system_duplicate(int i, int save_old); + // + // + bool phase_rxn_to_trxn(class phase *phase_ptr, CReaction &rxn_ptr); + bool trxn_add(CReaction &r_ptr, double coef, bool combine); + bool trxn_add_phase(CReaction &r_ref, double coef, bool combine); + int trxn_combine(void); + static int trxn_compare(const void *ptr1, const void *ptr2); + bool trxn_copy(CReaction &rxn_ref); + LDBLE trxn_find_coef(const char *str, int start); + int trxn_multiply(LDBLE coef); + int trxn_print(void); + int trxn_reverse_k(void); + int trxn_sort(void); + int trxn_swap(const char *token); - class unknown* unknown_alloc(void); - int unknown_delete(int i); - int unknown_free(class unknown* unknown_ptr); - int entity_exists(const char* name, int n_user); - static int inverse_compare(const void* ptr1, const void* ptr2); - int inverse_free(class inverse* inverse_ptr); - int logk_init(class logk* logk_ptr); - static int master_compare_string(const void* ptr1, const void* ptr2); - int master_free(class master* master_ptr); - class phase* phase_alloc(void); - static int phase_compare_string(const void* ptr1, const void* ptr2); - int phase_free(class phase* phase_ptr); - int phase_init(class phase* phase_ptr); - static int rate_compare(const void* ptr1, const void* ptr2); - static int rate_compare_string(const void* ptr1, const void* ptr2); - class species* s_alloc(void); - int s_free(class species* s_ptr); - int s_init(class species* s_ptr); - static int species_list_compare(const void* ptr1, const void* ptr2); + class unknown *unknown_alloc(void); + int unknown_delete(int i); + int unknown_free(class unknown *unknown_ptr); + int entity_exists(const char *name, int n_user); + static int inverse_compare(const void *ptr1, const void *ptr2); + int inverse_free(class inverse *inverse_ptr); + int logk_init(class logk *logk_ptr); + static int master_compare_string(const void *ptr1, const void *ptr2); + int master_free(class master *master_ptr); + class phase *phase_alloc(void); + static int phase_compare_string(const void *ptr1, const void *ptr2); + int phase_free(class phase *phase_ptr); + int phase_init(class phase *phase_ptr); + static int rate_compare(const void *ptr1, const void *ptr2); + static int rate_compare_string(const void *ptr1, const void *ptr2); + class species *s_alloc(void); + int s_free(class species *s_ptr); + int s_init(class species *s_ptr); + static int species_list_compare(const void *ptr1, const void *ptr2); - void Use2cxxStorageBin(cxxStorageBin& sb); - void phreeqc2cxxStorageBin(cxxStorageBin& sb); - void phreeqc2cxxStorageBin(cxxStorageBin& sb, int n); - void cxxStorageBin2phreeqc(cxxStorageBin& sb, int n); - void cxxStorageBin2phreeqc(cxxStorageBin& sb); + void Use2cxxStorageBin(cxxStorageBin &sb); + void phreeqc2cxxStorageBin(cxxStorageBin &sb); + void phreeqc2cxxStorageBin(cxxStorageBin &sb, int n); + void cxxStorageBin2phreeqc(cxxStorageBin &sb, int n); + void cxxStorageBin2phreeqc(cxxStorageBin &sb); - /* tally.cpp */ - void add_all_components_tally(void); - int build_tally_table(void); - int calc_dummy_kinetic_reaction_tally(cxxKinetics* kinetics_ptr); - int diff_tally_table(void); - int extend_tally_table(void); - int free_tally_table(void); - int fill_tally_table(int* n_user, int index_conservative, int n_buffer); - int get_tally_table_rows_columns(int* rows, int* columns); - int get_tally_table_column_heading(int column, int* type, char* string); - int get_tally_table_row_heading(int column, char* string); - int store_tally_table(LDBLE* array, int row_dim, int col_dim, - LDBLE fill_factor); - int zero_tally_table(void); - int elt_list_to_tally_table(class tally_buffer* buffer_ptr); - int master_to_tally_table(class tally_buffer* buffer_ptr); - int get_all_components(void); - int print_tally_table(void); - int set_reaction_moles(int n_user, LDBLE moles); - int set_reaction_temperature(int n_user, LDBLE tc); - int set_kinetics_time(int n_user, LDBLE step); + /* tally.cpp */ + void add_all_components_tally(void); + int build_tally_table(void); + int calc_dummy_kinetic_reaction_tally(cxxKinetics *kinetics_ptr); + int diff_tally_table(void); + int extend_tally_table(void); + int free_tally_table(void); + int fill_tally_table(int *n_user, int index_conservative, int n_buffer); + int get_tally_table_rows_columns(int *rows, int *columns); + int get_tally_table_column_heading(int column, int *type, char *string); + int get_tally_table_row_heading(int column, char *string); + int store_tally_table(LDBLE *array, int row_dim, int col_dim, + LDBLE fill_factor); + int zero_tally_table(void); + int elt_list_to_tally_table(class tally_buffer *buffer_ptr); + int master_to_tally_table(class tally_buffer *buffer_ptr); + int get_all_components(void); + int print_tally_table(void); + int set_reaction_moles(int n_user, LDBLE moles); + int set_reaction_temperature(int n_user, LDBLE tc); + int set_kinetics_time(int n_user, LDBLE step); + + // tidy.cpp ------------------------------- + int add_other_logk(LDBLE *source_k, std::vector &add_logk); + int add_logks(class logk *logk_ptr, int repeats); + LDBLE halve(LDBLE f(LDBLE x, void *), LDBLE x0, LDBLE x1, LDBLE tol); + int replace_solids_gases(void); + int ss_prep(LDBLE t, cxxSS *ss_ptr, int print); + int select_log_k_expression(LDBLE *source_k, LDBLE *target_k); + int slnq(int n, LDBLE *a, LDBLE *delta, int ncols, int print); - // tidy.cpp ------------------------------- - int add_other_logk(LDBLE* source_k, std::vector& add_logk); - int add_logks(class logk* logk_ptr, int repeats); - LDBLE halve(LDBLE f(LDBLE x, void*), LDBLE x0, LDBLE x1, LDBLE tol); - int replace_solids_gases(void); - int ss_prep(LDBLE t, cxxSS* ss_ptr, int print); - int select_log_k_expression(LDBLE* source_k, LDBLE* target_k); - int slnq(int n, LDBLE* a, LDBLE* delta, int ncols, int print); public: - int tidy_punch(void); - int tidy_model(void); - int check_species_input(void); - LDBLE coef_in_master(class master* master_ptr); - int reset_last_model(void); - int rewrite_eqn_to_primary(void); - int rewrite_eqn_to_secondary(void); - int species_rxn_to_trxn(class species* s_ptr); - int tidy_logk(void); - int tidy_exchange(void); - int tidy_min_exchange(void); - int update_min_exchange(void); - int tidy_kin_exchange(void); - int update_kin_exchange(void); - int tidy_gas_phase(void); - int tidy_inverse(void); - int tidy_isotopes(void); - int tidy_isotope_ratios(void); - int tidy_isotope_alphas(void); - int tidy_kin_surface(void); - int update_kin_surface(void); - int tidy_master_isotope(void); - int tidy_min_surface(void); - int update_min_surface(void); - int tidy_phases(void); - int tidy_pp_assemblage(void); - int tidy_solutions(void); - int tidy_ss_assemblage(void); - int tidy_species(void); - int tidy_surface(void); - int scan(LDBLE f(LDBLE x, void*), LDBLE* xx0, LDBLE* xx1); - static LDBLE f_spinodal(LDBLE x, void*); - int solve_misc(LDBLE* xxc1, LDBLE* xxc2, LDBLE tol); - int ss_calc_a0_a1(cxxSS* ss_ptr); + int tidy_punch(void); + int tidy_model(void); + int check_species_input(void); + LDBLE coef_in_master(class master *master_ptr); + int reset_last_model(void); + int rewrite_eqn_to_primary(void); + int rewrite_eqn_to_secondary(void); + int species_rxn_to_trxn(class species *s_ptr); + int tidy_logk(void); + int tidy_exchange(void); + int tidy_min_exchange(void); + int update_min_exchange(void); + int tidy_kin_exchange(void); + int update_kin_exchange(void); + int tidy_gas_phase(void); + int tidy_inverse(void); + int tidy_isotopes(void); + int tidy_isotope_ratios(void); + int tidy_isotope_alphas(void); + int tidy_kin_surface(void); + int update_kin_surface(void); + int tidy_master_isotope(void); + int tidy_min_surface(void); + int update_min_surface(void); + int tidy_phases(void); + int tidy_pp_assemblage(void); + int tidy_solutions(void); + int tidy_ss_assemblage(void); + int tidy_species(void); + int tidy_surface(void); + int scan(LDBLE f(LDBLE x, void *), LDBLE *xx0, LDBLE *xx1); + static LDBLE f_spinodal(LDBLE x, void *); + int solve_misc(LDBLE *xxc1, LDBLE *xxc2, LDBLE tol); + int ss_calc_a0_a1(cxxSS *ss_ptr); - // transport.cpp ------------------------------- - int transport(void); - void print_punch(int i, boolean active); - int set_initial_moles(int i); - cxxSurface sum_surface_comp(cxxSurface* source1, LDBLE f1, - cxxSurface* source2, std::string charge_name, LDBLE f2, - LDBLE new_Dw); - int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name, - LDBLE new_Dw, int cell); - LDBLE viscosity(cxxSurface *surf_ptr); - LDBLE calc_f_visc(const char *name); - LDBLE calc_vm_Cl(void); - int multi_D(LDBLE DDt, int mobile_cell, int stagnant); - LDBLE find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant); - void calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant); - void diffuse_implicit(LDBLE DDt, int stagnant); - int fill_spec(int cell_no, int ref_cell); - LDBLE moles_from_redox_states(cxxSolution* sptr, const char* name); - LDBLE moles_from_donnan_layer(cxxSurface* sptr, const char* name, LDBLE moles_needed); - LDBLE add_MCD_moles(LDBLE moles, LDBLE min_mol, int i, cxxSolution* sptr, const char* name); - int fill_m_s(class J_ij* J_ij, int J_ij_count_spec, int i, int stagnant); - static int sort_species_name(const void* ptr1, const void* ptr2); - int disp_surf(LDBLE stagkin_time); - int diff_stag_surf(int mobile_cell); - int check_surfaces(cxxSurface* surface_ptr1, cxxSurface* surface_ptr2); - cxxSurface mobile_surface_copy(cxxSurface* surface_old_ptr, - int n_user_new, - bool move_old); - void transport_cleanup(void); - int init_mix(void); - int init_heat_mix(int nmix); - int heat_mix(int heat_nmix); - int mix_stag(int i, LDBLE stagkin_time, int punch, - LDBLE step_fraction_kin); + // transport.cpp ------------------------------- + int transport(void); + void print_punch(int i, boolean active); + int set_initial_moles(int i); + cxxSurface sum_surface_comp(cxxSurface *source1, LDBLE f1, + cxxSurface *source2, std::string charge_name, + LDBLE f2, LDBLE new_Dw); + int reformat_surf(const char *comp_name, LDBLE fraction, + const char *new_comp_name, LDBLE new_Dw, int cell); + LDBLE viscosity(cxxSurface *surf_ptr); + LDBLE calc_f_visc(const char *name); + LDBLE calc_vm_Cl(void); + int multi_D(LDBLE DDt, int mobile_cell, int stagnant); + LDBLE find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant); + void calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, + LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant); + void diffuse_implicit(LDBLE DDt, int stagnant); + int fill_spec(int cell_no, int ref_cell); + LDBLE moles_from_redox_states(cxxSolution *sptr, const char *name); + LDBLE moles_from_donnan_layer(cxxSurface *sptr, const char *name, + LDBLE moles_needed); + LDBLE add_MCD_moles(LDBLE moles, LDBLE min_mol, int i, cxxSolution *sptr, + const char *name); + int fill_m_s(class J_ij *J_ij, int J_ij_count_spec, int i, int stagnant); + static int sort_species_name(const void *ptr1, const void *ptr2); + int disp_surf(LDBLE stagkin_time); + int diff_stag_surf(int mobile_cell); + int check_surfaces(cxxSurface *surface_ptr1, cxxSurface *surface_ptr2); + cxxSurface mobile_surface_copy(cxxSurface *surface_old_ptr, int n_user_new, + bool move_old); + void transport_cleanup(void); + int init_mix(void); + int init_heat_mix(int nmix); + int heat_mix(int heat_nmix); + int mix_stag(int i, LDBLE stagkin_time, int punch, LDBLE step_fraction_kin); - // utilities.cpp ------------------------------- + // utilities.cpp ------------------------------- public: - double calc_alk(CReaction& rxn_ptr); - double calc_delta_v(CReaction& r_ref, bool phase); - LDBLE calc_dielectrics(LDBLE tc, LDBLE pa); - LDBLE calc_rho_0(LDBLE tc, LDBLE pa); - int compute_gfw(const char* string, LDBLE* gfw); - static int copy_token(char* token_ptr, const char** ptr, int* length); - static int copy_token(std::string& token, const char** ptr); - int dup_print(const char* cptr, int emphasis); - int equal(LDBLE a, LDBLE b, LDBLE eps); - void* free_check_null(void* ptr); - int get_token(const char** eqnaddr, std::string& string, LDBLE* z, int* l); - int islegit(const char c); - void malloc_error(void); - int print_centered(const char* string); - static int replace(const char* str1, const char* str2, char* str); - static void replace(std::string &stds, const char* str1, const char* str2); - static bool replace(const char* str1, const char* str2, std::string& str); - static int strcmp_nocase(const char* str1, const char* str2); - static int strcmp_nocase_arg1(const char* str1, const char* str2); - static void str_tolower(std::string& name); - void space(void** ptr, int i, int* max, int struct_size); - void squeeze_white(char* s_l); - int status(int count, const char* str, bool kinetics = false); - void str_tolower(char* str); - void str_toupper(char* str); + double calc_alk(CReaction &rxn_ptr); + double calc_delta_v(CReaction &r_ref, bool phase); + LDBLE calc_dielectrics(LDBLE tc, LDBLE pa); + LDBLE calc_rho_0(LDBLE tc, LDBLE pa); + int compute_gfw(const char *string, LDBLE *gfw); + static int copy_token(char *token_ptr, const char **ptr, int *length); + static int copy_token(std::string &token, const char **ptr); + int dup_print(const char *cptr, int emphasis); + int equal(LDBLE a, LDBLE b, LDBLE eps); + void *free_check_null(void *ptr); + int get_token(const char **eqnaddr, std::string &string, LDBLE *z, int *l); + int islegit(const char c); + void malloc_error(void); + int print_centered(const char *string); + static int replace(const char *str1, const char *str2, char *str); + static void replace(std::string &stds, const char *str1, const char *str2); + static bool replace(const char *str1, const char *str2, std::string &str); + static int strcmp_nocase(const char *str1, const char *str2); + static int strcmp_nocase_arg1(const char *str1, const char *str2); + static void str_tolower(std::string &name); + void space(void **ptr, int i, int *max, int struct_size); + void squeeze_white(char *s_l); + int status(int count, const char *str, bool kinetics = false); + void str_tolower(char *str); + void str_toupper(char *str); #if !defined(NDEBUG) && defined(WIN32_MEMORY_DEBUG) - char* _string_duplicate(const char* token, const char* szFileName, int nLine); + char *_string_duplicate(const char *token, const char *szFileName, int nLine); #else - char* string_duplicate(const char* token); + char *string_duplicate(const char *token); #endif - const char* string_hsave(const char* str); - void strings_map_clear(); + const char *string_hsave(const char *str); + void strings_map_clear(); + protected: - char* string_pad(const char* str, int i); - static int string_trim(char* str); - static int string_trim_right(char* str); - static int string_trim_left(char* str); - static void string_trim(std::string& str); - static void string_trim_left(std::string& str); - static void string_trim_right(std::string& str); - static LDBLE under(LDBLE xval); - int get_input_errors(void); - int isamong(char c, const char* s_l); + char *string_pad(const char *str, int i); + static int string_trim(char *str); + static int string_trim_right(char *str); + static int string_trim_left(char *str); + static void string_trim(std::string &str); + static void string_trim_left(std::string &str); + static void string_trim_right(std::string &str); + static LDBLE under(LDBLE xval); + int get_input_errors(void); + int isamong(char c, const char *s_l); + public: - int main_method(int argc, char* argv[]); - void set_phast(int); - int next_user_number(Keywords::KEYWORDS key); - size_t list_components(std::list& list_c); - size_t list_EquilibriumPhases(std::list& list_pp); - size_t list_GasComponents(std::list& list_gc); - size_t list_KineticReactions(std::list& list_kr); - size_t list_SolidSolutions(std::list& list_comps, std::list& list_names); - size_t list_Surfaces(std::list& surftype, std::list& surf); - size_t list_Exchangers(std::list& ex); - PHRQ_io* Get_phrq_io(void) { return this->phrq_io; } - void Set_run_cells_one_step(const bool tf) { this->run_cells_one_step = tf; } + int main_method(int argc, char *argv[]); + void set_phast(int); + int next_user_number(Keywords::KEYWORDS key); + size_t list_components(std::list &list_c); + size_t list_EquilibriumPhases(std::list &list_pp); + size_t list_GasComponents(std::list &list_gc); + size_t list_KineticReactions(std::list &list_kr); + size_t list_SolidSolutions(std::list &list_comps, + std::list &list_names); + size_t list_Surfaces(std::list &surftype, + std::list &surf); + size_t list_Exchangers(std::list &ex); + PHRQ_io *Get_phrq_io(void) { return this->phrq_io; } + void Set_run_cells_one_step(const bool tf) { this->run_cells_one_step = tf; } - - std::map& Get_Rxn_solution_map() { return this->Rxn_solution_map; } - std::map& Get_Rxn_exchange_map() { return this->Rxn_exchange_map; } - std::map& Get_Rxn_gas_phase_map() { return this->Rxn_gas_phase_map; } - std::map& Get_Rxn_kinetics_map() { return this->Rxn_kinetics_map; } - std::map& Get_Rxn_pp_assemblage_map() { return this->Rxn_pp_assemblage_map; } - std::map& Get_Rxn_ss_assemblage_map() { return this->Rxn_ss_assemblage_map; } - std::map& Get_Rxn_surface_map() { return this->Rxn_surface_map; } - std::map& Get_Rxn_mix_map() { return this->Rxn_mix_map; } - std::map& Get_Rxn_reaction_map() { return this->Rxn_reaction_map; } - std::map& Get_Rxn_temperature_map() { return this->Rxn_temperature_map; } - std::map& Get_Rxn_pressure_map() { return this->Rxn_pressure_map; } + std::map &Get_Rxn_solution_map() { + return this->Rxn_solution_map; + } + std::map &Get_Rxn_exchange_map() { + return this->Rxn_exchange_map; + } + std::map &Get_Rxn_gas_phase_map() { + return this->Rxn_gas_phase_map; + } + std::map &Get_Rxn_kinetics_map() { + return this->Rxn_kinetics_map; + } + std::map &Get_Rxn_pp_assemblage_map() { + return this->Rxn_pp_assemblage_map; + } + std::map &Get_Rxn_ss_assemblage_map() { + return this->Rxn_ss_assemblage_map; + } + std::map &Get_Rxn_surface_map() { + return this->Rxn_surface_map; + } + std::map &Get_Rxn_mix_map() { return this->Rxn_mix_map; } + std::map &Get_Rxn_reaction_map() { + return this->Rxn_reaction_map; + } + std::map &Get_Rxn_temperature_map() { + return this->Rxn_temperature_map; + } + std::map &Get_Rxn_pressure_map() { + return this->Rxn_pressure_map; + } protected: - void init(void); + void init(void); - // - //Data members - // + // + // Data members + // protected: - PHRQ_io* phrq_io; - PHRQ_io ioInstance; - int same_model; + PHRQ_io *phrq_io; + PHRQ_io ioInstance; + int same_model; - LDBLE current_tc; - LDBLE current_pa; - LDBLE current_mu; - bool mu_terms_in_logk; + LDBLE current_tc; + LDBLE current_pa; + LDBLE current_mu; + bool mu_terms_in_logk; - /* ---------------------------------------------------------------------- - * STRUCTURES - * ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- + * STRUCTURES + * ---------------------------------------------------------------------- */ - Model last_model; - //struct punch punch; - bool high_precision; + Model last_model; + // struct punch punch; + bool high_precision; - /* ---------------------------------------------------------------------- - * Temperatures - * ---------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- + * Temperatures + * ---------------------------------------------------------------------- */ - std::map Rxn_temperature_map; + std::map Rxn_temperature_map; - /* ---------------------------------------------------------------------- - * Pressures - * ---------------------------------------------------------------------- */ - std::map Rxn_pressure_map; + /* ---------------------------------------------------------------------- + * Pressures + * ---------------------------------------------------------------------- */ + std::map Rxn_pressure_map; - /* ---------------------------------------------------------------------- - * Surface - * --------------------------------------------------------------------- */ + /* ---------------------------------------------------------------------- + * Surface + * --------------------------------------------------------------------- */ - int g_iterations; - LDBLE G_TOL; - std::map Rxn_surface_map; - std::map charge_group_map; - int change_surf_count; - struct Change_Surf* change_surf; + int g_iterations; + LDBLE G_TOL; + std::map Rxn_surface_map; + std::map charge_group_map; + int change_surf_count; + struct Change_Surf *change_surf; - /* ---------------------------------------------------------------------- - * Exchange - * ---------------------------------------------------------------------- */ - std::map Rxn_exchange_map; + /* ---------------------------------------------------------------------- + * Exchange + * ---------------------------------------------------------------------- */ + std::map Rxn_exchange_map; - /* ---------------------------------------------------------------------- - * Kinetics - * ---------------------------------------------------------------------- */ - std::map Rxn_kinetics_map; - bool use_kinetics_limiter; + /* ---------------------------------------------------------------------- + * Kinetics + * ---------------------------------------------------------------------- */ + std::map Rxn_kinetics_map; + bool use_kinetics_limiter; - /*---------------------------------------------------------------------- - * Save - *---------------------------------------------------------------------- */ - std::map save_values; - std::map save_strings; - class save save; + /*---------------------------------------------------------------------- + * Save + *---------------------------------------------------------------------- */ + std::map save_values; + std::map save_strings; + class save save; - /*---------------------------------------------------------------------- - * Use - *---------------------------------------------------------------------- */ - cxxUse use; + /*---------------------------------------------------------------------- + * Use + *---------------------------------------------------------------------- */ + cxxUse use; - /*---------------------------------------------------------------------- - * Copy - *---------------------------------------------------------------------- */ - class copier copy_solution; - class copier copy_pp_assemblage; - class copier copy_exchange; - class copier copy_surface; - class copier copy_ss_assemblage; - class copier copy_gas_phase; - class copier copy_kinetics; - class copier copy_mix; - class copier copy_reaction; - class copier copy_temperature; - class copier copy_pressure; + /*---------------------------------------------------------------------- + * Copy + *---------------------------------------------------------------------- */ + class copier copy_solution; + class copier copy_pp_assemblage; + class copier copy_exchange; + class copier copy_surface; + class copier copy_ss_assemblage; + class copier copy_gas_phase; + class copier copy_kinetics; + class copier copy_mix; + class copier copy_reaction; + class copier copy_temperature; + class copier copy_pressure; - /*---------------------------------------------------------------------- - * Inverse - *---------------------------------------------------------------------- */ - std::vector inverse; - int count_inverse; - /*---------------------------------------------------------------------- - * Rates - *---------------------------------------------------------------------- */ - std::map > rate_parameters_pk; - std::map > rate_parameters_svd; - std::map > rate_parameters_hermanska; - /*---------------------------------------------------------------------- - * Mean gammas - *---------------------------------------------------------------------- */ - std::map mean_gammas; - /*---------------------------------------------------------------------- - * Mix - *---------------------------------------------------------------------- */ - std::map Rxn_mix_map; - std::map Dispersion_mix_map; - std::map Rxn_solution_mix_map; - std::map Rxn_exchange_mix_map; - std::map Rxn_gas_phase_mix_map; - std::map Rxn_kinetics_mix_map; - std::map Rxn_pp_assemblage_mix_map; - std::map Rxn_ss_assemblage_mix_map; - std::map Rxn_surface_mix_map; - /* - * List new definitions - */ - std::set Rxn_new_exchange; - std::set Rxn_new_gas_phase; - std::set Rxn_new_kinetics; // not used - std::set Rxn_new_mix; // not used - std::set Rxn_new_pp_assemblage; - std::set Rxn_new_pressure; // not used - std::set Rxn_new_reaction; // not used - std::set Rxn_new_solution; - std::set Rxn_new_ss_assemblage; - std::set Rxn_new_surface; - std::set Rxn_new_temperature; // not used - /*---------------------------------------------------------------------- - * Irreversible reaction - *---------------------------------------------------------------------- */ - std::map Rxn_reaction_map; + /*---------------------------------------------------------------------- + * Inverse + *---------------------------------------------------------------------- */ + std::vector inverse; + int count_inverse; + /*---------------------------------------------------------------------- + * Rates + *---------------------------------------------------------------------- */ + std::map> rate_parameters_pk; + std::map> rate_parameters_svd; + std::map> rate_parameters_hermanska; + /*---------------------------------------------------------------------- + * Mean gammas + *---------------------------------------------------------------------- */ + std::map mean_gammas; + /*---------------------------------------------------------------------- + * Mix + *---------------------------------------------------------------------- */ + std::map Rxn_mix_map; + std::map Dispersion_mix_map; + std::map Rxn_solution_mix_map; + std::map Rxn_exchange_mix_map; + std::map Rxn_gas_phase_mix_map; + std::map Rxn_kinetics_mix_map; + std::map Rxn_pp_assemblage_mix_map; + std::map Rxn_ss_assemblage_mix_map; + std::map Rxn_surface_mix_map; + /* + * List new definitions + */ + std::set Rxn_new_exchange; + std::set Rxn_new_gas_phase; + std::set Rxn_new_kinetics; // not used + std::set Rxn_new_mix; // not used + std::set Rxn_new_pp_assemblage; + std::set Rxn_new_pressure; // not used + std::set Rxn_new_reaction; // not used + std::set Rxn_new_solution; + std::set Rxn_new_ss_assemblage; + std::set Rxn_new_surface; + std::set Rxn_new_temperature; // not used + /*---------------------------------------------------------------------- + * Irreversible reaction + *---------------------------------------------------------------------- */ + std::map Rxn_reaction_map; - /*---------------------------------------------------------------------- - * Gas phase - *---------------------------------------------------------------------- */ - std::map Rxn_gas_phase_map; + /*---------------------------------------------------------------------- + * Gas phase + *---------------------------------------------------------------------- */ + std::map Rxn_gas_phase_map; - /*---------------------------------------------------------------------- - * Solid solution - *---------------------------------------------------------------------- */ - std::map Rxn_ss_assemblage_map; + /*---------------------------------------------------------------------- + * Solid solution + *---------------------------------------------------------------------- */ + std::map Rxn_ss_assemblage_map; - /*---------------------------------------------------------------------- - * Pure-phase assemblage - *---------------------------------------------------------------------- */ - std::map Rxn_pp_assemblage_map; + /*---------------------------------------------------------------------- + * Pure-phase assemblage + *---------------------------------------------------------------------- */ + std::map Rxn_pp_assemblage_map; - /*---------------------------------------------------------------------- - * Species_list - *---------------------------------------------------------------------- */ - std::vector species_list; + /*---------------------------------------------------------------------- + * Species_list + *---------------------------------------------------------------------- */ + std::vector species_list; - public: - std::vector &Get_species_list() { - return this->species_list; - } +public: + std::vector &Get_species_list() { + return this->species_list; + } - protected: - /*---------------------------------------------------------------------- - * Jacobian and Mass balance lists - *---------------------------------------------------------------------- - */ - std::vector sum_jacob0; /* array of pointers to targets and coefficients for array */ +protected: + /*---------------------------------------------------------------------- + * Jacobian and Mass balance lists + *---------------------------------------------------------------------- + */ + std::vector + sum_jacob0; /* array of pointers to targets and coefficients for array */ - std::vector sum_mb1; /* array of pointers to sources and targets for mass - balance summations with coef = 1.0 */ - std::vector sum_jacob1; /* array of pointers to sources and targets for array - equations with coef = 1.0 */ - std::vector sum_mb2; /* array of coefficients and pointers to sources and - targets for mass balance summations with coef != 1.0 */ - std::vector sum_jacob2; /* array of coefficients and pointers to sources and - targets, coef != 1.0 */ - std::vector sum_delta; /* array of pointers to sources, targets and coefficients for - summing deltas for mass balance equations */ - /*---------------------------------------------------------------------- - * Solution - *---------------------------------------------------------------------- */ - std::map Rxn_solution_map; - std::vector unnumbered_solutions; - bool save_species; + std::vector sum_mb1; /* array of pointers to sources and targets + for mass balance summations with coef + = 1.0 */ + std::vector sum_jacob1; /* array of pointers to sources and + targets for array equations with coef + = 1.0 */ + std::vector sum_mb2; /* array of coefficients and pointers to + sources and targets for mass balance + summations with coef != 1.0 */ + std::vector sum_jacob2; /* array of coefficients and pointers to + sources and targets, coef != 1.0 */ + std::vector sum_delta; /* array of pointers to sources, targets + and coefficients for summing deltas for + mass balance equations */ + /*---------------------------------------------------------------------- + * Solution + *---------------------------------------------------------------------- */ + std::map Rxn_solution_map; + std::vector unnumbered_solutions; + bool save_species; - /*---------------------------------------------------------------------- - * Global solution - *---------------------------------------------------------------------- */ - std::string title_x; - std::string last_title_x; - int new_x; - std::string description_x; - LDBLE tc_x; - LDBLE tk_x; - LDBLE patm_x; - LDBLE last_patm_x; - LDBLE potV_x; - bool numerical_fixed_volume; - bool force_numerical_fixed_volume; - //bool switch_numerical; - LDBLE ph_x; - LDBLE solution_pe_x; - LDBLE mu_x; - LDBLE ah2o_x; - LDBLE total_h_x; - LDBLE total_o_x; - LDBLE cb_x; - LDBLE total_ions_x; - LDBLE mass_water_aq_x; - LDBLE mass_water_surfaces_x; - LDBLE mass_water_bulk_x; - std::string units_x; - std::map < std::string, CReaction > pe_x; - std::map isotopes_x; - std::string default_pe_x; - cxxSurface::DIFFUSE_LAYER_TYPE dl_type_x; - LDBLE total_carbon; - LDBLE total_co2; - LDBLE total_alkalinity; - LDBLE gfw_water; - LDBLE step_x; - LDBLE kin_time_x; + /*---------------------------------------------------------------------- + * Global solution + *---------------------------------------------------------------------- */ + std::string title_x; + std::string last_title_x; + int new_x; + std::string description_x; + LDBLE tc_x; + LDBLE tk_x; + LDBLE patm_x; + LDBLE last_patm_x; + LDBLE potV_x; + bool numerical_fixed_volume; + bool force_numerical_fixed_volume; + // bool switch_numerical; + LDBLE ph_x; + LDBLE solution_pe_x; + LDBLE mu_x; + LDBLE ah2o_x; + LDBLE total_h_x; + LDBLE total_o_x; + LDBLE cb_x; + LDBLE total_ions_x; + LDBLE mass_water_aq_x; + LDBLE mass_water_surfaces_x; + LDBLE mass_water_bulk_x; + std::string units_x; + std::map pe_x; + std::map isotopes_x; + std::string default_pe_x; + cxxSurface::DIFFUSE_LAYER_TYPE dl_type_x; + LDBLE total_carbon; + LDBLE total_co2; + LDBLE total_alkalinity; + LDBLE gfw_water; + LDBLE step_x; + LDBLE kin_time_x; - /*---------------------------------------------------------------------- - * Transport data - *---------------------------------------------------------------------- */ - int count_cells; - int count_shifts; - int ishift; - int bcon_first; - int bcon_last; - int correct_disp; - LDBLE tempr; - LDBLE timest; - int simul_tr; - LDBLE diffc; - LDBLE heat_diffc; - int cell; - LDBLE mcd_substeps; - class stag_data stag_data; - int print_modulus; - int punch_modulus; - int dump_in; - int dump_modulus; - int transport_warnings; - std::vector cell_data; - int old_cells, max_cells, all_cells; - int multi_Dflag; /* signals calc'n of multicomponent diffusion */ - int interlayer_Dflag; /* multicomponent diffusion and diffusion through interlayer porosity */ - int implicit; /* implicit calculation of diffusion */ - LDBLE max_mixf; /* the maximum value of the implicit mixfactor = De * Dt / (Dx^2) */ - LDBLE min_dif_LM; /* the minimal log10(molality) for including a species in multicomponent diffusion */ - LDBLE default_Dw; /* default species diffusion coefficient in water at 25oC, m2/s */ - int correct_Dw; /* if true, Dw is adapted in calc_SC */ - LDBLE multi_Dpor; /* uniform porosity of free porewater in solid medium */ - LDBLE interlayer_Dpor; /* uniform porosity of interlayer space of montmorillonite in solid medium */ - LDBLE multi_Dpor_lim; /* limiting free porewater porosity where transport stops */ - LDBLE interlayer_Dpor_lim; /* limiting interlayer porosity where transport stops */ - LDBLE multi_Dn; /* exponent to calculate pore water diffusion coefficient, - Dp = Dw * (multi_Dpor)^multi_Dn */ - LDBLE interlayer_tortf; /* tortuosity_factor in interlayer porosity, - Dpil = Dw / interlayer_tortf */ + /*---------------------------------------------------------------------- + * Transport data + *---------------------------------------------------------------------- */ + int count_cells; + int count_shifts; + int ishift; + int bcon_first; + int bcon_last; + int correct_disp; + LDBLE tempr; + LDBLE timest; + int simul_tr; + LDBLE diffc; + LDBLE heat_diffc; + int cell; + LDBLE mcd_substeps; + class stag_data stag_data; + int print_modulus; + int punch_modulus; + int dump_in; + int dump_modulus; + int transport_warnings; + std::vector cell_data; + int old_cells, max_cells, all_cells; + int multi_Dflag; /* signals calc'n of multicomponent diffusion */ + int interlayer_Dflag; /* multicomponent diffusion and diffusion through + interlayer porosity */ + int implicit; /* implicit calculation of diffusion */ + LDBLE max_mixf; /* the maximum value of the implicit mixfactor = De * Dt / + (Dx^2) */ + LDBLE min_dif_LM; /* the minimal log10(molality) for including a species in + multicomponent diffusion */ + LDBLE default_Dw; /* default species diffusion coefficient in water at 25oC, + m2/s */ + int correct_Dw; /* if true, Dw is adapted in calc_SC */ + LDBLE multi_Dpor; /* uniform porosity of free porewater in solid medium */ + LDBLE interlayer_Dpor; /* uniform porosity of interlayer space of + montmorillonite in solid medium */ + LDBLE multi_Dpor_lim; /* limiting free porewater porosity where transport + stops */ + LDBLE interlayer_Dpor_lim; /* limiting interlayer porosity where transport + stops */ + LDBLE multi_Dn; /* exponent to calculate pore water diffusion coefficient, + Dp = Dw * (multi_Dpor)^multi_Dn */ + LDBLE + interlayer_tortf; /* tortuosity_factor in interlayer porosity, + Dpil = Dw / interlayer_tortf */ - int cell_no, mixrun; - /*---------------------------------------------------------------------- - * Advection data - *---------------------------------------------------------------------- */ - int count_ad_cells; - int count_ad_shifts; - int print_ad_modulus; - int punch_ad_modulus; - std::vector advection_print, advection_punch; - LDBLE advection_kin_time; - LDBLE advection_kin_time_defined; - int advection_warnings; + int cell_no, mixrun; + /*---------------------------------------------------------------------- + * Advection data + *---------------------------------------------------------------------- */ + int count_ad_cells; + int count_ad_shifts; + int print_ad_modulus; + int punch_ad_modulus; + std::vector advection_print, advection_punch; + LDBLE advection_kin_time; + LDBLE advection_kin_time_defined; + int advection_warnings; - /*---------------------------------------------------------------------- - * Tidy data - *---------------------------------------------------------------------- */ - int new_model, new_exchange, new_pp_assemblage, new_surface, - new_reaction, new_temperature, new_mix, new_solution, new_gas_phase, - new_inverse, new_punch, new_ss_assemblage, new_kinetics, new_copy, - new_pitzer; + /*---------------------------------------------------------------------- + * Tidy data + *---------------------------------------------------------------------- */ + int new_model, new_exchange, new_pp_assemblage, new_surface, new_reaction, + new_temperature, new_mix, new_solution, new_gas_phase, new_inverse, + new_punch, new_ss_assemblage, new_kinetics, new_copy, new_pitzer; - /*---------------------------------------------------------------------- - * Elements - *---------------------------------------------------------------------- */ - std::vector elements; - class element* element_h_one; + /*---------------------------------------------------------------------- + * Elements + *---------------------------------------------------------------------- */ + std::vector elements; + class element *element_h_one; - /*---------------------------------------------------------------------- - * Element List - *---------------------------------------------------------------------- */ - std::vector elt_list; - size_t count_elts; /* number of elements in elt_list = position of next */ - /*---------------------------------------------------------------------- - * Reaction - *---------------------------------------------------------------------- */ - bool run_cells_one_step; - /*---------------------------------------------------------------------- - * Species - *---------------------------------------------------------------------- */ - std::vector logk; + /*---------------------------------------------------------------------- + * Element List + *---------------------------------------------------------------------- */ + std::vector elt_list; + size_t count_elts; /* number of elements in elt_list = position of next */ + /*---------------------------------------------------------------------- + * Reaction + *---------------------------------------------------------------------- */ + bool run_cells_one_step; + /*---------------------------------------------------------------------- + * Species + *---------------------------------------------------------------------- */ + std::vector logk; - std::string moles_per_kilogram_string; + std::string moles_per_kilogram_string; - std::vector s; - std::vector< std::map < std::string, cxxSpeciesDL > > s_diff_layer; - std::vector s_x; + std::vector s; + std::vector> s_diff_layer; + std::vector s_x; - class species* s_h2o; - class species* s_hplus; - class species* s_h3oplus; - class species* s_eminus; - class species* s_co3; - class species* s_h2; - class species* s_o2; + class species *s_h2o; + class species *s_hplus; + class species *s_h3oplus; + class species *s_eminus; + class species *s_co3; + class species *s_h2; + class species *s_o2; - /*---------------------------------------------------------------------- - * Phases - *---------------------------------------------------------------------- */ - std::vector phases; + /*---------------------------------------------------------------------- + * Phases + *---------------------------------------------------------------------- */ + std::vector phases; - /*---------------------------------------------------------------------- - * Master species - *---------------------------------------------------------------------- */ - std::vector master; + /*---------------------------------------------------------------------- + * Master species + *---------------------------------------------------------------------- */ + std::vector master; - /*---------------------------------------------------------------------- - * Unknowns - *---------------------------------------------------------------------- */ - std::vector x; - size_t count_unknowns; - size_t sit_aqueous_unknowns; - size_t max_unknowns; + /*---------------------------------------------------------------------- + * Unknowns + *---------------------------------------------------------------------- */ + std::vector x; + size_t count_unknowns; + size_t sit_aqueous_unknowns; + size_t max_unknowns; - class unknown* ah2o_unknown; - class unknown* alkalinity_unknown; - class unknown* carbon_unknown; - class unknown* charge_balance_unknown; - class unknown* exchange_unknown; - class unknown* mass_hydrogen_unknown; - class unknown* mass_oxygen_unknown; - class unknown* mb_unknown; - class unknown* mu_unknown; - class unknown* pe_unknown; - class unknown* ph_unknown; - class unknown* pure_phase_unknown; - class unknown* solution_phase_boundary_unknown; - class unknown* surface_unknown; - class unknown* gas_unknown; - class unknown* ss_unknown; - std::vector gas_unknowns; + class unknown *ah2o_unknown; + class unknown *alkalinity_unknown; + class unknown *carbon_unknown; + class unknown *charge_balance_unknown; + class unknown *exchange_unknown; + class unknown *mass_hydrogen_unknown; + class unknown *mass_oxygen_unknown; + class unknown *mb_unknown; + class unknown *mu_unknown; + class unknown *pe_unknown; + class unknown *ph_unknown; + class unknown *pure_phase_unknown; + class unknown *solution_phase_boundary_unknown; + class unknown *surface_unknown; + class unknown *gas_unknown; + class unknown *ss_unknown; + std::vector gas_unknowns; - /*---------------------------------------------------------------------- - * Reaction work space - *---------------------------------------------------------------------- */ - class reaction_temp trxn; /* structure array of working space while reading equations - species names are in "temp_strings" */ - size_t count_trxn; /* number of reactants in trxn = position of next */ + /*---------------------------------------------------------------------- + * Reaction work space + *---------------------------------------------------------------------- */ + class reaction_temp trxn; /* structure array of working space while reading + equations species names are in "temp_strings" */ + size_t count_trxn; /* number of reactants in trxn = position of next */ - std::vector mb_unknowns; + std::vector mb_unknowns; - /* ---------------------------------------------------------------------- - * Print - * ---------------------------------------------------------------------- */ - class prints pr; - bool status_on; - clock_t status_interval; - clock_t status_timer; - std::string status_string; - int count_warnings; + /* ---------------------------------------------------------------------- + * Print + * ---------------------------------------------------------------------- */ + class prints pr; + bool status_on; + clock_t status_interval; + clock_t status_timer; + std::string status_string; + int count_warnings; - /* ---------------------------------------------------------------------- - * RATES - * ---------------------------------------------------------------------- */ - std::vector rates; - LDBLE rate_m, rate_m0, rate_time, rate_kin_time, rate_sim_time_start, - rate_sim_time_end, rate_sim_time, rate_moles, initial_total_time; - std::vector rate_p; - int count_rate_p; + /* ---------------------------------------------------------------------- + * RATES + * ---------------------------------------------------------------------- */ + std::vector rates; + LDBLE rate_m, rate_m0, rate_time, rate_kin_time, rate_sim_time_start, + rate_sim_time_end, rate_sim_time, rate_moles, initial_total_time; + std::vector rate_p; + int count_rate_p; - /* ---------------------------------------------------------------------- - * USER PRINT COMMANDS - * ---------------------------------------------------------------------- */ - class rate* user_print; - int n_user_punch_index; + /* ---------------------------------------------------------------------- + * USER PRINT COMMANDS + * ---------------------------------------------------------------------- */ + class rate *user_print; + int n_user_punch_index; - int fpunchf_user_s_warning; - char fpunchf_user_buffer[80]; + int fpunchf_user_s_warning; + char fpunchf_user_buffer[80]; #if defined MULTICHART - ChartHandler chart_handler; + ChartHandler chart_handler; + public: - ChartHandler& Get_chart_handler(void) - { - return chart_handler; - } - const ChartHandler& Get_chart_handler(void)const - { - return chart_handler; - } + ChartHandler &Get_chart_handler(void) { return chart_handler; } + const ChartHandler &Get_chart_handler(void) const { return chart_handler; } + protected: #endif - /* ---------------------------------------------------------------------- - * GLOBAL DECLARATIONS - * ---------------------------------------------------------------------- */ - const char* error_string; - int simulation; - int state; - int reaction_step; - int transport_step; - int transport_start; - int advection_step; - int stop_program; - int incremental_reactions; + /* ---------------------------------------------------------------------- + * GLOBAL DECLARATIONS + * ---------------------------------------------------------------------- */ + const char *error_string; + int simulation; + int state; + int reaction_step; + int transport_step; + int transport_start; + int advection_step; + int stop_program; + int incremental_reactions; - double MIN_LM; - double LOG_ZERO_MOLALITY; - double MIN_TOTAL; - double MIN_TOTAL_SS; - double MIN_RELATED_SURFACE; - double MIN_RELATED_LOG_ACTIVITY; + double MIN_LM; + double LOG_ZERO_MOLALITY; + double MIN_TOTAL; + double MIN_TOTAL_SS; + double MIN_RELATED_SURFACE; + double MIN_RELATED_LOG_ACTIVITY; - int count_strings; - int max_strings; + int count_strings; + int max_strings; - std::vector my_array, delta, residual; + std::vector my_array, delta, residual; - int input_error; + int input_error; - Keywords::KEYWORDS next_keyword; - int parse_error; - int paren_count; - int iterations; - int gamma_iterations; - size_t density_iterations; - LDBLE kgw_kgs; - int run_reactions_iterations; - int overall_iterations; + Keywords::KEYWORDS next_keyword; + int parse_error; + int paren_count; + int iterations; + int gamma_iterations; + size_t density_iterations; + LDBLE kgw_kgs; + int run_reactions_iterations; + int overall_iterations; - int max_line; - char* line; - char* line_save; + int max_line; + char *line; + char *line_save; - LDBLE LOG_10; + LDBLE LOG_10; - int debug_model; - int debug_prep; - int debug_mass_action; - int debug_mass_balance; - int debug_set; - int debug_diffuse_layer; - int debug_inverse; + int debug_model; + int debug_prep; + int debug_mass_action; + int debug_mass_balance; + int debug_set; + int debug_diffuse_layer; + int debug_inverse; - LDBLE inv_tol_default; - int itmax; - int max_tries; - LDBLE ineq_tol; - LDBLE convergence_tolerance; - LDBLE step_size; - LDBLE pe_step_size; - LDBLE step_size_now; - LDBLE pe_step_size_now; - LDBLE pp_scale; - LDBLE pp_column_scale; - int diagonal_scale; /* 0 not used, 1 used */ - int mass_water_switch; - int delay_mass_water; - int equi_delay; - bool dampen_ah2o; - LDBLE censor; - int aqueous_only; - int negative_concentrations; - int calculating_deriv; - int numerical_deriv; + LDBLE inv_tol_default; + int itmax; + int max_tries; + LDBLE ineq_tol; + LDBLE convergence_tolerance; + LDBLE step_size; + LDBLE pe_step_size; + LDBLE step_size_now; + LDBLE pe_step_size_now; + LDBLE pp_scale; + LDBLE pp_column_scale; + int diagonal_scale; /* 0 not used, 1 used */ + int mass_water_switch; + int delay_mass_water; + int equi_delay; + bool dampen_ah2o; + LDBLE censor; + int aqueous_only; + int negative_concentrations; + int calculating_deriv; + int numerical_deriv; - int count_total_steps; - int phast; - bool output_newline; - inline void Set_output_newline(bool tf) { this->output_newline = tf; } - inline bool Get_output_newline() { return this->output_newline; } - double a_llnl, b_llnl, bdot_llnl; - std::vector llnl_temp, llnl_adh, llnl_bdh, llnl_bdot, llnl_co2_coefs; + int count_total_steps; + int phast; + bool output_newline; + inline void Set_output_newline(bool tf) { this->output_newline = tf; } + inline bool Get_output_newline() { return this->output_newline; } + double a_llnl, b_llnl, bdot_llnl; + std::vector llnl_temp, llnl_adh, llnl_bdh, llnl_bdot, llnl_co2_coefs; - //char *selected_output_file_name; - std::map SelectedOutput_map; - SelectedOutput* current_selected_output; + // char *selected_output_file_name; + std::map SelectedOutput_map; + SelectedOutput *current_selected_output; - std::map UserPunch_map; - UserPunch* current_user_punch; + std::map UserPunch_map; + UserPunch *current_user_punch; - char* dump_file_name; - int remove_unstable_phases; - std::string screen_string; + char *dump_file_name; + int remove_unstable_phases; + std::string screen_string; #ifdef PHREEQCI_GUI - class spread_sheet g_spread_sheet; + class spread_sheet g_spread_sheet; #endif - int spread_length; + int spread_length; - /* ---------------------------------------------------------------------- */ - /* - * Map definitions - */ + /* ---------------------------------------------------------------------- */ + /* + * Map definitions + */ - std::map strings_map; - std::map elements_map; - std::map species_map; - std::map phases_map; - std::map logk_map; - std::map master_isotope_map; + std::map strings_map; + std::map elements_map; + std::map species_map; + std::map phases_map; + std::map logk_map; + std::map master_isotope_map; #if defined(PHREEQCI_GUI) #include "../../phreeqci_gui.h" #endif /* defined(PHREEQCI_GUI) */ - /* ---------------------------------------------------------------------- - * ISOTOPES - * ---------------------------------------------------------------------- */ - std::vector master_isotope; - int initial_solution_isotopes; - std::vector calculate_value; - std::map calculate_value_map; + /* ---------------------------------------------------------------------- + * ISOTOPES + * ---------------------------------------------------------------------- */ + std::vector master_isotope; + int initial_solution_isotopes; + std::vector calculate_value; + std::map calculate_value_map; + public: - std::map& GetCalculateValueMap() - { - return this->calculate_value_map; - } + std::map &GetCalculateValueMap() { + return this->calculate_value_map; + } + protected: - std::vector isotope_ratio; - std::map isotope_ratio_map; - std::vector isotope_alpha; - std::map isotope_alpha_map; - int phreeqc_mpi_myself; - int first_read_input; - std::string user_database; + std::vector isotope_ratio; + std::map isotope_ratio_map; + std::vector isotope_alpha; + std::map isotope_alpha_map; + int phreeqc_mpi_myself; + int first_read_input; + std::string user_database; - //int have_punch_name; - /* VP: Density Start */ - int print_density; - /* VP: Density End */ + // int have_punch_name; + /* VP: Density Start */ + int print_density; + /* VP: Density End */ - int print_viscosity; - LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C - LDBLE density_x; - LDBLE solution_volume_x; - LDBLE solution_mass_x; - LDBLE cell_pore_volume; - LDBLE cell_porosity; - LDBLE cell_volume; - LDBLE cell_saturation; - std::vector sys; - LDBLE sys_tot; + int print_viscosity; + LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure + // water, of pure water at 25 C + LDBLE density_x; + LDBLE solution_volume_x; + LDBLE solution_mass_x; + LDBLE cell_pore_volume; + LDBLE cell_porosity; + LDBLE cell_volume; + LDBLE cell_saturation; + std::vector sys; + LDBLE sys_tot; - LDBLE V_solutes, rho_0, rho_0_sat, kappa_0, p_sat/*, ah2o_x0*/; - LDBLE SC; // specific conductance mS/cm - LDBLE eps_r; // relative dielectric permittivity - LDBLE DH_A, DH_B, DH_Av; // Debye-Hueckel A, B and Av - LDBLE QBrn; // Born function d(ln(eps_r))/dP / eps_r * 41.84004, for supcrt calc'n of molal volume - LDBLE ZBrn; // Born function (-1/eps_r + 1) * 41.84004, for supcrt calc'n of molal volume - LDBLE dgdP; // dg / dP, pressure derivative of g-function, for supcrt calc'n of molal volume + LDBLE V_solutes, rho_0, rho_0_sat, kappa_0, p_sat /*, ah2o_x0*/; + LDBLE SC; // specific conductance mS/cm + LDBLE eps_r; // relative dielectric permittivity + LDBLE DH_A, DH_B, DH_Av; // Debye-Hueckel A, B and Av + LDBLE QBrn; // Born function d(ln(eps_r))/dP / eps_r * 41.84004, for supcrt + // calc'n of molal volume + LDBLE ZBrn; // Born function (-1/eps_r + 1) * 41.84004, for supcrt calc'n of + // molal volume + LDBLE dgdP; // dg / dP, pressure derivative of g-function, for supcrt calc'n + // of molal volume - int need_temp_msg; - LDBLE solution_mass, solution_volume; + int need_temp_msg; + LDBLE solution_mass, solution_volume; - /* phqalloc.cpp ------------------------------- */ - PHRQMemHeader* s_pTail; + /* phqalloc.cpp ------------------------------- */ + PHRQMemHeader *s_pTail; - /* Basic */ - PBasic* basic_interpreter; + /* Basic */ + PBasic *basic_interpreter; - double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie); - void* basic_callback_cookie; + double (*basic_callback_ptr)(double x1, double x2, const char *str, + void *cookie); + void *basic_callback_cookie; #ifdef IPHREEQC_NO_FORTRAN_MODULE - double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, size_t l); + double (*basic_fortran_callback_ptr)(double *x1, double *x2, const char *str, + size_t l); #else - double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l); + double (*basic_fortran_callback_ptr)(double *x1, double *x2, const char *str, + int l); #endif #if defined(SWIG) || defined(SWIG_IPHREEQC) - class BasicCallback* basicCallback; - void SetCallback(BasicCallback* cb) { basicCallback = cb; } + class BasicCallback *basicCallback; + void SetCallback(BasicCallback *cb) { basicCallback = cb; } #endif - /* cl1.cpp ------------------------------- */ - std::vector x_arg, res_arg, scratch; - /* gases.cpp ------------------------------- */ - LDBLE a_aa_sum, b2, b_sum, R_TK; + /* cl1.cpp ------------------------------- */ + std::vector x_arg, res_arg, scratch; + /* gases.cpp ------------------------------- */ + LDBLE a_aa_sum, b2, b_sum, R_TK; + std::map, double> gas_binary_parameters; - /* input.cpp ------------------------------- */ - int check_line_return; - int reading_db; + /* input.cpp ------------------------------- */ + int check_line_return; + int reading_db; - /* integrate.cpp ------------------------------- */ - LDBLE midpoint_sv; - LDBLE z_global, xd_global, alpha_global; + /* integrate.cpp ------------------------------- */ + LDBLE midpoint_sv; + LDBLE z_global, xd_global, alpha_global; - /* inverse.cpp ------------------------------- */ - size_t max_row_count, max_column_count; - int carbon; - std::vector col_name, row_name; - size_t count_rows, count_optimize; - size_t col_phases, col_redox, col_epsilon, col_ph, col_water, - col_isotopes, col_phase_isotopes; - size_t row_mb, row_fract, row_charge, row_carbon, row_isotopes, - row_epsilon, row_isotope_epsilon, row_water; - std::vector inv_zero, array1, inv_res, inv_delta1, delta2, - delta3, inv_cu, delta_save; - std::vector min_delta, max_delta; - std::vector inv_iu, inv_is; - size_t klmd, nklmd, n2d; - int kode, iter; - LDBLE toler, error, max_pct, scaled_error; - class master* master_alk; - std::vector row_back, col_back; - std::vector good, bad, minimal; - size_t max_good, max_bad, max_minimal; - int count_good, count_bad, count_minimal, count_calls; - unsigned long soln_bits, phase_bits, current_bits, temp_bits; - FILE* netpath_file; - int count_inverse_models, count_pat_solutions; - int min_position[32], max_position[32], now[32]; - std::vector inverse_heading_names; + /* inverse.cpp ------------------------------- */ + size_t max_row_count, max_column_count; + int carbon; + std::vector col_name, row_name; + size_t count_rows, count_optimize; + size_t col_phases, col_redox, col_epsilon, col_ph, col_water, col_isotopes, + col_phase_isotopes; + size_t row_mb, row_fract, row_charge, row_carbon, row_isotopes, row_epsilon, + row_isotope_epsilon, row_water; + std::vector inv_zero, array1, inv_res, inv_delta1, delta2, delta3, + inv_cu, delta_save; + std::vector min_delta, max_delta; + std::vector inv_iu, inv_is; + size_t klmd, nklmd, n2d; + int kode, iter; + LDBLE toler, error, max_pct, scaled_error; + class master *master_alk; + std::vector row_back, col_back; + std::vector good, bad, minimal; + size_t max_good, max_bad, max_minimal; + int count_good, count_bad, count_minimal, count_calls; + unsigned long soln_bits, phase_bits, current_bits, temp_bits; + FILE *netpath_file; + int count_inverse_models, count_pat_solutions; + int min_position[32], max_position[32], now[32]; + std::vector inverse_heading_names; - /* kinetics.cpp ------------------------------- */ + /* kinetics.cpp ------------------------------- */ public: - int count_pp, count_pg, count_ss; - void* cvode_kinetics_ptr; - int cvode_test; - int cvode_error; - int cvode_n_user; - int cvode_n_reactions; - realtype cvode_step_fraction; - realtype cvode_rate_sim_time; - realtype cvode_rate_sim_time_start; - realtype cvode_last_good_time; - realtype cvode_prev_good_time; - N_Vector cvode_last_good_y; - N_Vector cvode_prev_good_y; - M_Env kinetics_machEnv; - N_Vector kinetics_y, kinetics_abstol; - void* kinetics_cvode_mem; - cxxSSassemblage* cvode_ss_assemblage_save; - cxxPPassemblage* cvode_pp_assemblage_save; + int count_pp, count_pg, count_ss; + void *cvode_kinetics_ptr; + int cvode_test; + int cvode_error; + int cvode_n_user; + int cvode_n_reactions; + realtype cvode_step_fraction; + realtype cvode_rate_sim_time; + realtype cvode_rate_sim_time_start; + realtype cvode_last_good_time; + realtype cvode_prev_good_time; + N_Vector cvode_last_good_y; + N_Vector cvode_prev_good_y; + M_Env kinetics_machEnv; + N_Vector kinetics_y, kinetics_abstol; + void *kinetics_cvode_mem; + cxxSSassemblage *cvode_ss_assemblage_save; + cxxPPassemblage *cvode_pp_assemblage_save; + protected: - std::vector m_temp, m_original, rk_moles, x0_moles; - int set_and_run_attempt; + std::vector m_temp, m_original, rk_moles, x0_moles; + int set_and_run_attempt; - /* model.cpp ------------------------------- */ - int gas_in; - LDBLE min_value; - std::vector normal, ineq_array, res, cu, zero, delta1; - std::vector iu, is, back_eq; + /* model.cpp ------------------------------- */ + int gas_in; + LDBLE min_value; + std::vector normal, ineq_array, res, cu, zero, delta1; + std::vector iu, is, back_eq; - /* phrq_io_output.cpp ------------------------------- */ - int forward_output_to_log; + /* phrq_io_output.cpp ------------------------------- */ + int forward_output_to_log; - /* phreeqc_files.cpp ------------------------------- */ - std::string default_data_base; - /* Pitzer */ - int pitzer_model, sit_model, pitzer_pe; - int full_pitzer, always_full_pitzer, ICON, IC; - LDBLE COSMOT; - LDBLE AW; - LDBLE VP, DW0; - std::vector pitz_params; - std::map< std::string, size_t > pitz_param_map; - std::vector theta_params; - int use_etheta; - LDBLE OTEMP, OPRESS; - LDBLE A0; - class pitz_param* aphi/* = NULL*/; - std::vector spec; - class species** cations, ** anions, ** neutrals; // pointers to spec - int count_cations, count_anions, count_neutrals; - int MAXCATIONS, FIRSTANION, MAXNEUTRAL; - class pitz_param* mcb0, * mcb1, * mcc0; - std::vector IPRSNT; - std::vector M, LGAMMA; - LDBLE BK[23], DK[23]; + /* phreeqc_files.cpp ------------------------------- */ + std::string default_data_base; + /* Pitzer */ + int pitzer_model, sit_model, pitzer_pe; + int full_pitzer, always_full_pitzer, ICON, IC; + LDBLE COSMOT; + LDBLE AW; + LDBLE VP, DW0; + std::vector pitz_params; + std::map pitz_param_map; + std::vector theta_params; + int use_etheta; + LDBLE OTEMP, OPRESS; + LDBLE A0; + class pitz_param *aphi /* = NULL*/; + std::vector spec; + class species **cations, **anions, **neutrals; // pointers to spec + int count_cations, count_anions, count_neutrals; + int MAXCATIONS, FIRSTANION, MAXNEUTRAL; + class pitz_param *mcb0, *mcb1, *mcc0; + std::vector IPRSNT; + std::vector M, LGAMMA; + LDBLE BK[23], DK[23]; - LDBLE dummy; + LDBLE dummy; - /* print.cpp ------------------------------- */ + /* print.cpp ------------------------------- */ - /* read.cpp */ - const char* prev_next_char; -#if defined PHREEQ98 - int shifts_as_points; + /* read.cpp */ + const char *prev_next_char; +#if defined PHREEQ98 + int shifts_as_points; #endif - /* read_class.cxx */ - dumper dump_info; - StorageBinList delete_info; - runner run_info; - char* sformatf_buffer; - size_t sformatf_buffer_size; + /* read_class.cxx */ + dumper dump_info; + StorageBinList delete_info; + runner run_info; + char *sformatf_buffer; + size_t sformatf_buffer_size; - /* readtr.cpp */ - std::string dump_file_name_cpp; + /* readtr.cpp */ + std::string dump_file_name_cpp; - /* sit.cpp ------------------------------- */ - std::vector sit_params; - std::map< std::string, size_t > sit_param_map; - LDBLE sit_A0; - int sit_count_cations, sit_count_anions, sit_count_neutrals; - int sit_MAXCATIONS, sit_FIRSTANION, sit_MAXNEUTRAL; - std::vector sit_IPRSNT; - std::vector sit_M, sit_LGAMMA; - std::vector s_list, cation_list, neutral_list, anion_list, ion_list, param_list; + /* sit.cpp ------------------------------- */ + std::vector sit_params; + std::map sit_param_map; + LDBLE sit_A0; + int sit_count_cations, sit_count_anions, sit_count_neutrals; + int sit_MAXCATIONS, sit_FIRSTANION, sit_MAXNEUTRAL; + std::vector sit_IPRSNT; + std::vector sit_M, sit_LGAMMA; + std::vector s_list, cation_list, neutral_list, anion_list, ion_list, + param_list; - /* tidy.cpp ------------------------------- */ - LDBLE a0, a1, kc, kb; + /* tidy.cpp ------------------------------- */ + LDBLE a0, a1, kc, kb; - /* tally.cpp ------------------------------- */ - class tally_buffer* t_buffer; - size_t tally_count_component; - //class tally* tally_table; - std::vector tally_table; - size_t count_tally_table_columns; - size_t count_tally_table_rows; + /* tally.cpp ------------------------------- */ + class tally_buffer *t_buffer; + size_t tally_count_component; + // class tally* tally_table; + std::vector tally_table; + size_t count_tally_table_columns; + size_t count_tally_table_rows; - /* transport.cpp ------------------------------- */ - class sol_D* sol_D; - class sol_D* sol_D_dbg; - class J_ij* J_ij, * J_ij_il; - int J_ij_count_spec; + /* transport.cpp ------------------------------- */ + class sol_D *sol_D; + class sol_D *sol_D_dbg; + class J_ij *J_ij, *J_ij_il; + int J_ij_count_spec; - class M_S* m_s; - int count_m_s; - LDBLE tot1_h, tot1_o, tot2_h, tot2_o; - LDBLE diffc_max, diffc_tr, J_ij_sum; - int transp_surf; - LDBLE* heat_mix_array; - LDBLE* temp1, * temp2; - int nmix, heat_nmix; - LDBLE heat_mix_f_imm, heat_mix_f_m; - int warn_MCD_X, warn_fixed_Surf; - LDBLE current_x, current_A, fix_current; // current: coulomb / s, Ampere, fixed current (Ampere) + class M_S *m_s; + int count_m_s; + LDBLE tot1_h, tot1_o, tot2_h, tot2_o; + LDBLE diffc_max, diffc_tr, J_ij_sum; + int transp_surf; + LDBLE *heat_mix_array; + LDBLE *temp1, *temp2; + int nmix, heat_nmix; + LDBLE heat_mix_f_imm, heat_mix_f_m; + int warn_MCD_X, warn_fixed_Surf; + LDBLE current_x, current_A, + fix_current; // current: coulomb / s, Ampere, fixed current (Ampere) - /* utilities.cpp ------------------------------- */ - int spinner; - std::map gfw_map; - std::map rates_map; + /* utilities.cpp ------------------------------- */ + int spinner; + std::map gfw_map; + std::map rates_map; - /* new after release of Version 3 */ - std::map > sum_species_map; - std::map > sum_species_map_db; + /* new after release of Version 3 */ + std::map> sum_species_map; + std::map> sum_species_map_db; - friend class PBasic; - friend class ChartObject; - friend class IPhreeqc; - friend class TestIPhreeqc; - friend class TestSelectedOutput; - friend class IPhreeqcMMS; - friend class IPhreeqcPhast; - friend class PhreeqcRM; - friend class PhreeqcKnobs; + friend class PBasic; + friend class ChartObject; + friend class IPhreeqc; + friend class TestIPhreeqc; + friend class TestSelectedOutput; + friend class IPhreeqcMMS; + friend class IPhreeqcPhast; + friend class PhreeqcRM; + friend class PhreeqcKnobs; - std::vector keycount; // used to mark keywords that have been read + std::vector keycount; // used to mark keywords that have been read int lol; @@ -1873,252 +1927,230 @@ isfinite handling (Note: Should NOT be guarded) **********************************/ -#if defined (PHREEQ98) || defined (_MSC_VER) -# define HAVE_FINITE -# define finite _finite -#else /*defined (PHREEQ98) || defined (_MSC_VER)*/ -# if defined(DJGPP) -# define HAVE_FINITE -# endif +#if defined(PHREEQ98) || defined(_MSC_VER) +#define HAVE_FINITE +#define finite _finite +#else /*defined (PHREEQ98) || defined (_MSC_VER)*/ +#if defined(DJGPP) +#define HAVE_FINITE +#endif #endif /*defined (PHREEQ98) || defined (_MSC_VER)*/ #if defined(HAVE_ISFINITE) -# if __GNUC__ && (__cplusplus >= 201103L) -# define PHR_ISFINITE(x) std::isfinite(x) -# else -# define PHR_ISFINITE(x) std::isfinite(x) /* changed when was changed to */ -# endif -#elif defined(HAVE_FINITE) -# define PHR_ISFINITE(x) finite(x) -#elif defined(HAVE_ISNAN) -# define PHR_ISFINITE(x) ( ((x) == 0.0) || ((!std::isnan(x)) && ((x) != (2.0 * (x)))) ) +#if __GNUC__ && (__cplusplus >= 201103L) +#define PHR_ISFINITE(x) std::isfinite(x) #else -# define PHR_ISFINITE(x) ( ((x) == 0.0) || (((x) == (x)) && ((x) != (2.0 * (x)))) ) +#define PHR_ISFINITE(x) \ + std::isfinite(x) /* changed when was changed to */ +#endif +#elif defined(HAVE_FINITE) +#define PHR_ISFINITE(x) finite(x) +#elif defined(HAVE_ISNAN) +#define PHR_ISFINITE(x) \ + (((x) == 0.0) || ((!std::isnan(x)) && ((x) != (2.0 * (x))))) +#else +#define PHR_ISFINITE(x) (((x) == 0.0) || (((x) == (x)) && ((x) != (2.0 * (x))))) #endif #endif // _INC_ISFINITE_H #ifndef _INC_UTILITIES_NAMESPACE_H #define _INC_UTILITIES_NAMESPACE_H -namespace Utilities -{ - LDBLE get_nan(void); +namespace Utilities { +LDBLE get_nan(void); - // operations on maps of entities (Solution, Exchange, ...) - template < typename T > - void Rxn_dump_raw(const T& b, std::ostream& s_oss, unsigned int indent) - { - typename T::const_iterator it; - for (it = b.begin(); it != b.end(); ++it) - { - // Adding logic to dump only non-negative entities - //if (it->second.Get_n_user() >= 0) - if (it->first >= 0 && it->second.Get_n_user() >= 0) - { - it->second.dump_raw(s_oss, indent); - } - } - return; - } +// operations on maps of entities (Solution, Exchange, ...) +template +void Rxn_dump_raw(const T &b, std::ostream &s_oss, unsigned int indent) { + typename T::const_iterator it; + for (it = b.begin(); it != b.end(); ++it) { + // Adding logic to dump only non-negative entities + // if (it->second.Get_n_user() >= 0) + if (it->first >= 0 && it->second.Get_n_user() >= 0) { + it->second.dump_raw(s_oss, indent); + } + } + return; +} - template < typename T > - void Rxn_dump_raw_range(const T& b, std::ostream& s_oss, int start, int end, unsigned int indent) - { - typename T::const_iterator it; - for (int i = start; i <= end; i++) - { - if (i < 0) continue; - it = b.find(i); - if (it != b.end()) - { - it->second.dump_raw(s_oss, indent); - } - } - return; - } +template +void Rxn_dump_raw_range(const T &b, std::ostream &s_oss, int start, int end, + unsigned int indent) { + typename T::const_iterator it; + for (int i = start; i <= end; i++) { + if (i < 0) + continue; + it = b.find(i); + if (it != b.end()) { + it->second.dump_raw(s_oss, indent); + } + } + return; +} - template < typename T > - T* Rxn_find(std::map < int, T >& b, int i) - { - if (b.find(i) != b.end()) - { - return (&(b.find(i)->second)); - } - else - { - return (NULL); - } - } +template T *Rxn_find(std::map &b, int i) { + if (b.find(i) != b.end()) { + return (&(b.find(i)->second)); + } else { + return (NULL); + } +} - template < typename T > - int Rxn_next_user_number(std::map < int, T >& b) - { - int ret = 0; - if (b.size() != 0) - { - ret = b.rbegin()->first + 1; - } - return ret; - } +template int Rxn_next_user_number(std::map &b) { + int ret = 0; + if (b.size() != 0) { + ret = b.rbegin()->first + 1; + } + return ret; +} - template < typename T > - T* Rxn_copy(std::map < int, T >& b, int i, int j) - { - typename std::map < int, T >::iterator it; - it = b.find(i); - if (it != b.end()) - { - b[j] = it->second; - it = b.find(j); - it->second.Set_n_user(j); - it->second.Set_n_user_end(j); - return &(it->second); - } - else - { - return (NULL); - } - } +template T *Rxn_copy(std::map &b, int i, int j) { + typename std::map::iterator it; + it = b.find(i); + if (it != b.end()) { + b[j] = it->second; + it = b.find(j); + it->second.Set_n_user(j); + it->second.Set_n_user_end(j); + return &(it->second); + } else { + return (NULL); + } +} - template < typename T > - void Rxn_copies(std::map < int, T >& b, int n_user, int n_user_end) - { - if (n_user_end <= n_user) return; - typename std::map < int, T >::iterator it; - it = b.find(n_user); - if (it != b.end()) - { - for (int j = n_user + 1; j <= n_user_end; j++) - { - b[j] = it->second; - it = b.find(j); - it->second.Set_n_user(j); - it->second.Set_n_user_end(j); - } - } - } - template < typename T > - int Rxn_read_raw(std::map < int, T >& m, std::set < int >& s, Phreeqc* phreeqc_cookie) - { - typename std::map < int, T >::iterator it; - assert(!phreeqc_cookie->reading_database()); +template +void Rxn_copies(std::map &b, int n_user, int n_user_end) { + if (n_user_end <= n_user) + return; + typename std::map::iterator it; + it = b.find(n_user); + if (it != b.end()) { + for (int j = n_user + 1; j <= n_user_end; j++) { + b[j] = it->second; + it = b.find(j); + it->second.Set_n_user(j); + it->second.Set_n_user_end(j); + } + } +} +template +int Rxn_read_raw(std::map &m, std::set &s, + Phreeqc *phreeqc_cookie) { + typename std::map::iterator it; + assert(!phreeqc_cookie->reading_database()); - T entity(phreeqc_cookie->Get_phrq_io()); + T entity(phreeqc_cookie->Get_phrq_io()); - CParser parser(phreeqc_cookie->Get_phrq_io()); - entity.read_raw(parser); + CParser parser(phreeqc_cookie->Get_phrq_io()); + entity.read_raw(parser); - // Store - if (entity.Get_base_error_count() == 0) - { - m[entity.Get_n_user()] = entity; - } + // Store + if (entity.Get_base_error_count() == 0) { + m[entity.Get_n_user()] = entity; + } - // Make copies if necessary - Utilities::Rxn_copies(m, entity.Get_n_user(), entity.Get_n_user_end()); - for (int i = entity.Get_n_user(); i <= entity.Get_n_user_end(); i++) - { - s.insert(i); - } - return phreeqc_cookie->cleanup_after_parser(parser); - } + // Make copies if necessary + Utilities::Rxn_copies(m, entity.Get_n_user(), entity.Get_n_user_end()); + for (int i = entity.Get_n_user(); i <= entity.Get_n_user_end(); i++) { + s.insert(i); + } + return phreeqc_cookie->cleanup_after_parser(parser); +} - template < typename T > - int Rxn_read_modify(std::map < int, T >& m, std::set < int >& s, Phreeqc* phreeqc_cookie) - { - typename std::map < int, T >::iterator it; +template +int Rxn_read_modify(std::map &m, std::set &s, + Phreeqc *phreeqc_cookie) { + typename std::map::iterator it; - CParser parser(phreeqc_cookie->Get_phrq_io()); + CParser parser(phreeqc_cookie->Get_phrq_io()); - std::string key_name; - std::string::iterator b = parser.line().begin(); - std::string::iterator e = parser.line().end(); - CParser::copy_token(key_name, b, e); + std::string key_name; + std::string::iterator b = parser.line().begin(); + std::string::iterator e = parser.line().end(); + CParser::copy_token(key_name, b, e); - cxxNumKeyword nk; - nk.read_number_description(parser); - T* entity_ptr = Utilities::Rxn_find(m, nk.Get_n_user()); - if (!entity_ptr) - { - std::ostringstream errstr; - errstr << "Could not find " << key_name << " " << nk.Get_n_user() << ", ignoring modify data.\n"; - phreeqc_cookie->warning_msg(errstr.str().c_str()); - //phreeqc_cookie->error_msg(errstr.str().c_str(), PHRQ_io::OT_STOP); + cxxNumKeyword nk; + nk.read_number_description(parser); + T *entity_ptr = Utilities::Rxn_find(m, nk.Get_n_user()); + if (!entity_ptr) { + std::ostringstream errstr; + errstr << "Could not find " << key_name << " " << nk.Get_n_user() + << ", ignoring modify data.\n"; + phreeqc_cookie->warning_msg(errstr.str().c_str()); + // phreeqc_cookie->error_msg(errstr.str().c_str(), PHRQ_io::OT_STOP); - // Don't throw, read data into dummy entity, then ignore - T entity; - entity_ptr = &entity; - entity_ptr->read_raw(parser, false); - return phreeqc_cookie->cleanup_after_parser(parser); - } + // Don't throw, read data into dummy entity, then ignore + T entity; + entity_ptr = &entity; + entity_ptr->read_raw(parser, false); + return phreeqc_cookie->cleanup_after_parser(parser); + } - entity_ptr->read_raw(parser, false); - entity_ptr->Set_n_user(nk.Get_n_user()); - entity_ptr->Set_n_user_end(nk.Get_n_user_end()); - entity_ptr->Set_description(nk.Get_description()); - s.insert(entity_ptr->Get_n_user()); + entity_ptr->read_raw(parser, false); + entity_ptr->Set_n_user(nk.Get_n_user()); + entity_ptr->Set_n_user_end(nk.Get_n_user_end()); + entity_ptr->Set_description(nk.Get_description()); + s.insert(entity_ptr->Get_n_user()); - return phreeqc_cookie->cleanup_after_parser(parser); - } + return phreeqc_cookie->cleanup_after_parser(parser); +} - template < typename T > - int SB_read_modify(std::map < int, T >& m, CParser& parser) - { - typename std::map < int, T >::iterator it; +template int SB_read_modify(std::map &m, CParser &parser) { + typename std::map::iterator it; - std::string key_name; - std::string::iterator b = parser.line().begin(); - std::string::iterator e = parser.line().end(); - CParser::copy_token(key_name, b, e); + std::string key_name; + std::string::iterator b = parser.line().begin(); + std::string::iterator e = parser.line().end(); + CParser::copy_token(key_name, b, e); - cxxNumKeyword nk; - nk.read_number_description(parser); - T* entity_ptr = Utilities::Rxn_find(m, nk.Get_n_user()); - if (!entity_ptr) - { - std::ostringstream errstr; - errstr << "Could not find " << key_name << " " << nk.Get_n_user() << ", ignoring modify data.\n"; - //io->warning_msg(errstr.str().c_str()); + cxxNumKeyword nk; + nk.read_number_description(parser); + T *entity_ptr = Utilities::Rxn_find(m, nk.Get_n_user()); + if (!entity_ptr) { + std::ostringstream errstr; + errstr << "Could not find " << key_name << " " << nk.Get_n_user() + << ", ignoring modify data.\n"; + // io->warning_msg(errstr.str().c_str()); - // Don't throw, read data into dummy entity, then ignore - T entity; - entity_ptr = &entity; - entity_ptr->read_raw(parser, false); - return FALSE; - } + // Don't throw, read data into dummy entity, then ignore + T entity; + entity_ptr = &entity; + entity_ptr->read_raw(parser, false); + return FALSE; + } - entity_ptr->read_raw(parser, false); - entity_ptr->Set_n_user(nk.Get_n_user()); - entity_ptr->Set_n_user_end(nk.Get_n_user_end()); - entity_ptr->Set_description(nk.Get_description()); + entity_ptr->read_raw(parser, false); + entity_ptr->Set_n_user(nk.Get_n_user()); + entity_ptr->Set_n_user_end(nk.Get_n_user_end()); + entity_ptr->Set_description(nk.Get_description()); - return TRUE; - } + return TRUE; +} - template < typename T > - void Rxn_mix(std::map & mix_map, std::map < int, T >& entity_map, Phreeqc* phreeqc_cookie) - { - std::map::iterator mix_it; - for (mix_it = mix_map.begin(); mix_it != mix_map.end(); mix_it++) - { - T entity(entity_map, mix_it->second, mix_it->second.Get_n_user(), phreeqc_cookie->Get_phrq_io()); - entity_map[mix_it->second.Get_n_user()] = entity; - Utilities::Rxn_copies(entity_map, mix_it->second.Get_n_user(), mix_it->second.Get_n_user_end()); - } - mix_map.clear(); - } +template +void Rxn_mix(std::map &mix_map, std::map &entity_map, + Phreeqc *phreeqc_cookie) { + std::map::iterator mix_it; + for (mix_it = mix_map.begin(); mix_it != mix_map.end(); mix_it++) { + T entity(entity_map, mix_it->second, mix_it->second.Get_n_user(), + phreeqc_cookie->Get_phrq_io()); + entity_map[mix_it->second.Get_n_user()] = entity; + Utilities::Rxn_copies(entity_map, mix_it->second.Get_n_user(), + mix_it->second.Get_n_user_end()); + } + mix_map.clear(); +} } // namespace Utilities - #if defined(PHREEQCI_GUI) -void PhreeqcIWait(Phreeqc* phreeqc); +void PhreeqcIWait(Phreeqc *phreeqc); #endif #if !defined(NDEBUG) && defined(WIN32_MEMORY_DEBUG) -#define string_duplicate(s) _string_duplicate(s, __FILE__, __LINE__) +#define string_duplicate(s) _string_duplicate(s, __FILE__, __LINE__) #endif #if defined(_DEBUG) -char* _string_duplicate(const char* token, const char* szFileName, int nLine); +char *_string_duplicate(const char *token, const char *szFileName, int nLine); #endif #endif //_INC_UTILITIES_NAMESPACE_H @@ -2132,44 +2164,41 @@ char* _string_duplicate(const char* token, const char* szFileName, int nLine); #if defined(_MSC_VER) && (_MSC_VER < 1900) #if (_MSC_VER <= 1700) // VS2012 namespace std { - __inline bool isnan(double num) { - return _isnan(num) != 0; - } -} +__inline bool isnan(double num) { return _isnan(num) != 0; } +} // namespace std #endif #include #define snprintf c99_snprintf #define vsnprintf c99_vsnprintf -#pragma warning( push ) +#pragma warning(push) // warning C4793: 'vararg' : causes native code generation -#pragma warning( disable : 4793 ) +#pragma warning(disable : 4793) -__inline int c99_vsnprintf(char *outBuf, size_t size, const char *format, va_list ap) -{ - int count = -1; +__inline int c99_vsnprintf(char *outBuf, size_t size, const char *format, + va_list ap) { + int count = -1; - if (size != 0) - count = _vsnprintf_s(outBuf, size, _TRUNCATE, format, ap); - if (count == -1) - count = _vscprintf(format, ap); + if (size != 0) + count = _vsnprintf_s(outBuf, size, _TRUNCATE, format, ap); + if (count == -1) + count = _vscprintf(format, ap); - return count; + return count; } -__inline int c99_snprintf(char *outBuf, size_t size, const char *format, ...) -{ - int count; - va_list ap; +__inline int c99_snprintf(char *outBuf, size_t size, const char *format, ...) { + int count; + va_list ap; - va_start(ap, format); - count = c99_vsnprintf(outBuf, size, format, ap); - va_end(ap); + va_start(ap, format); + count = c99_vsnprintf(outBuf, size, format, ap); + va_end(ap); - return count; + return count; } -#pragma warning( pop ) +#pragma warning(pop) #endif // defined(_MSC_VER) && (_MSC_VER < 1900) #endif //_INC_MISSING_SNPRINTF_H diff --git a/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp b/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp index 8b0e8c00..bd59cb96 100644 --- a/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp +++ b/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp @@ -8,233 +8,430 @@ static char THIS_FILE[] = __FILE__; #endif #endif -Keywords::Keywords(void) -{ +Keywords::Keywords(void) {} + +Keywords::~Keywords(void) {} + +Keywords::KEYWORDS Keywords::Keyword_search(std::string key) { + std::map::const_iterator it; + it = phreeqc_keywords.find(key); + if (it != Keywords::phreeqc_keywords.end()) { + return it->second; + } + return Keywords::KEY_NONE; } - -Keywords::~Keywords(void) -{ +const std::string &Keywords::Keyword_name_search(Keywords::KEYWORDS key) { + std::map::const_iterator it; + it = phreeqc_keyword_names.find(key); + if (it != Keywords::phreeqc_keyword_names.end()) { + return it->second; + } + it = phreeqc_keyword_names.find(KEY_NONE); + return it->second; } -Keywords::KEYWORDS Keywords::Keyword_search(std::string key) -{ - std::map::const_iterator it; - it = phreeqc_keywords.find(key); - if (it != Keywords::phreeqc_keywords.end()) - { - return it->second; - } - return Keywords::KEY_NONE; -} +const std::map::value_type temp_keywords[] = { + std::map::value_type( + "eof", Keywords::KEY_END), + std::map::value_type( + "end", Keywords::KEY_END), + std::map::value_type( + "solution_species", Keywords::KEY_SOLUTION_SPECIES), + std::map::value_type( + "solution_master_species", Keywords::KEY_SOLUTION_MASTER_SPECIES), + std::map::value_type( + "solution", Keywords::KEY_SOLUTION), + std::map::value_type( + "phases", Keywords::KEY_PHASES), + std::map::value_type( + "pure_phases", Keywords::KEY_EQUILIBRIUM_PHASES), + std::map::value_type( + "reaction", Keywords::KEY_REACTION), + std::map::value_type( + "mix", Keywords::KEY_MIX), + std::map::value_type( + "use", Keywords::KEY_USE), + std::map::value_type( + "save", Keywords::KEY_SAVE), + std::map::value_type( + "exchange_species", Keywords::KEY_EXCHANGE_SPECIES), + std::map::value_type( + "exchange_master_species", Keywords::KEY_EXCHANGE_MASTER_SPECIES), + std::map::value_type( + "exchange", Keywords::KEY_EXCHANGE), + std::map::value_type( + "surface_species", Keywords::KEY_SURFACE_SPECIES), + std::map::value_type( + "surface_master_species", Keywords::KEY_SURFACE_MASTER_SPECIES), + std::map::value_type( + "surface", Keywords::KEY_SURFACE), + std::map::value_type( + "reaction_temperature", Keywords::KEY_REACTION_TEMPERATURE), + std::map::value_type( + "inverse_modeling", Keywords::KEY_INVERSE_MODELING), + std::map::value_type( + "gas_phase", Keywords::KEY_GAS_PHASE), + std::map::value_type( + "transport", Keywords::KEY_TRANSPORT), + std::map::value_type( + "debug", Keywords::KEY_KNOBS), + std::map::value_type( + "selected_output", Keywords::KEY_SELECTED_OUTPUT), + std::map::value_type( + "select_output", Keywords::KEY_SELECTED_OUTPUT), + std::map::value_type( + "knobs", Keywords::KEY_KNOBS), + std::map::value_type( + "print", Keywords::KEY_PRINT), + std::map::value_type( + "equilibrium_phases", Keywords::KEY_EQUILIBRIUM_PHASES), + std::map::value_type( + "equilibria", Keywords::KEY_EQUILIBRIUM_PHASES), + std::map::value_type( + "equilibrium", Keywords::KEY_EQUILIBRIUM_PHASES), + std::map::value_type( + "pure", Keywords::KEY_EQUILIBRIUM_PHASES), + std::map::value_type( + "title", Keywords::KEY_TITLE), + std::map::value_type( + "comment", Keywords::KEY_TITLE), + std::map::value_type( + "advection", Keywords::KEY_ADVECTION), + std::map::value_type( + "kinetics", Keywords::KEY_KINETICS), + std::map::value_type( + "incremental_reactions", Keywords::KEY_INCREMENTAL_REACTIONS), + std::map::value_type( + "incremental", Keywords::KEY_INCREMENTAL_REACTIONS), + std::map::value_type( + "rates", Keywords::KEY_RATES), + std::map::value_type( + "solution_s", Keywords::KEY_SOLUTION_SPREAD), + std::map::value_type( + "user_print", Keywords::KEY_USER_PRINT), + std::map::value_type( + "user_punch", Keywords::KEY_USER_PUNCH), + std::map::value_type( + "solid_solutions", Keywords::KEY_SOLID_SOLUTIONS), + std::map::value_type( + "solid_solution", Keywords::KEY_SOLID_SOLUTIONS), + std::map::value_type( + "solution_spread", Keywords::KEY_SOLUTION_SPREAD), + std::map::value_type( + "spread_solution", Keywords::KEY_SOLUTION_SPREAD), + std::map::value_type( + "selected_out", Keywords::KEY_SELECTED_OUTPUT), + std::map::value_type( + "select_out", Keywords::KEY_SELECTED_OUTPUT), + std::map::value_type( + "user_graph", Keywords::KEY_USER_GRAPH), + std::map::value_type( + "llnl_aqueous_model_parameters", + Keywords::KEY_LLNL_AQUEOUS_MODEL_PARAMETERS), + std::map::value_type( + "llnl_aqueous_model", Keywords::KEY_LLNL_AQUEOUS_MODEL_PARAMETERS), + std::map::value_type( + "database", Keywords::KEY_DATABASE), + std::map::value_type( + "named_analytical_expression", Keywords::KEY_NAMED_EXPRESSIONS), + std::map::value_type( + "named_analytical_expressions", Keywords::KEY_NAMED_EXPRESSIONS), + std::map::value_type( + "named_expressions", Keywords::KEY_NAMED_EXPRESSIONS), + std::map::value_type( + "named_log_k", Keywords::KEY_NAMED_EXPRESSIONS), + std::map::value_type( + "isotopes", Keywords::KEY_ISOTOPES), + std::map::value_type( + "calculate_values", Keywords::KEY_CALCULATE_VALUES), + std::map::value_type( + "isotope_ratios", Keywords::KEY_ISOTOPE_RATIOS), + std::map::value_type( + "isotope_alphas", Keywords::KEY_ISOTOPE_ALPHAS), + std::map::value_type( + "copy", Keywords::KEY_COPY), + std::map::value_type( + "pitzer", Keywords::KEY_PITZER), + std::map::value_type( + "sit", Keywords::KEY_SIT), + std::map::value_type( + "equilibrium_phase", Keywords::KEY_EQUILIBRIUM_PHASES), + std::map::value_type( + "solution_raw", Keywords::KEY_SOLUTION_RAW), + std::map::value_type( + "exchange_raw", Keywords::KEY_EXCHANGE_RAW), + std::map::value_type( + "surface_raw", Keywords::KEY_SURFACE_RAW), + std::map::value_type( + "equilibrium_phases_raw", Keywords::KEY_EQUILIBRIUM_PHASES_RAW), + std::map::value_type( + "kinetics_raw", Keywords::KEY_KINETICS_RAW), + std::map::value_type( + "solid_solutions_raw", Keywords::KEY_SOLID_SOLUTIONS_RAW), + std::map::value_type( + "gas_phase_raw", Keywords::KEY_GAS_PHASE_RAW), + std::map::value_type( + "reaction_raw", Keywords::KEY_REACTION_RAW), + std::map::value_type( + "mix_raw", Keywords::KEY_MIX_RAW), + std::map::value_type( + "reaction_temperature_raw", Keywords::KEY_REACTION_TEMPERATURE_RAW), + std::map::value_type( + "dump", Keywords::KEY_DUMP), + std::map::value_type( + "solution_modify", Keywords::KEY_SOLUTION_MODIFY), + std::map::value_type( + "equilibrium_phases_modify", Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY), + std::map::value_type( + "exchange_modify", Keywords::KEY_EXCHANGE_MODIFY), + std::map::value_type( + "surface_modify", Keywords::KEY_SURFACE_MODIFY), + std::map::value_type( + "solid_solutions_modify", Keywords::KEY_SOLID_SOLUTIONS_MODIFY), + std::map::value_type( + "gas_phase_modify", Keywords::KEY_GAS_PHASE_MODIFY), + std::map::value_type( + "kinetics_modify", Keywords::KEY_KINETICS_MODIFY), + std::map::value_type( + "delete", Keywords::KEY_DELETE), + std::map::value_type( + "run_cells", Keywords::KEY_RUN_CELLS), + std::map::value_type( + "reaction_modify", Keywords::KEY_REACTION_MODIFY), + std::map::value_type( + "reaction_temperature_modify", + Keywords::KEY_REACTION_TEMPERATURE_MODIFY), + std::map::value_type( + "solid_solution_modify", Keywords::KEY_SOLID_SOLUTIONS_MODIFY), + std::map::value_type( + "reaction_pressure", Keywords::KEY_REACTION_PRESSURE), + std::map::value_type( + "reaction_pressures", Keywords::KEY_REACTION_PRESSURE), + std::map::value_type( + "reaction_pressure_raw", Keywords::KEY_REACTION_PRESSURE_RAW), + std::map::value_type( + "reaction_pressure_modify", Keywords::KEY_REACTION_PRESSURE_MODIFY), + std::map::value_type( + "rate_parameters_pk", Keywords::KEY_RATE_PARAMETERS_PK), + std::map::value_type( + "rate_parameters_svd", Keywords::KEY_RATE_PARAMETERS_SVD), + std::map::value_type( + "rate_parameters_hermanska", Keywords::KEY_RATE_PARAMETERS_HERMANSKA), + std::map::value_type( + "mean_gammas", Keywords::KEY_MEAN_GAMMAS), + std::map::value_type( + "gas_binary_parameters", Keywords::KEY_GAS_BINARY_PARAMETERS), + std::map::value_type( + "solution_mix", Keywords::KEY_SOLUTION_MIX), + std::map::value_type( + "mix_solution", Keywords::KEY_SOLUTION_MIX), + std::map::value_type( + "exchange_mix", Keywords::KEY_EXCHANGE_MIX), + std::map::value_type( + "mix_exchange", Keywords::KEY_EXCHANGE_MIX), + std::map::value_type( + "gas_phase_mix", Keywords::KEY_GAS_PHASE_MIX), + std::map::value_type( + "mix_gas_phase", Keywords::KEY_GAS_PHASE_MIX), + std::map::value_type( + "kinetics_mix", Keywords::KEY_KINETICS_MIX), + std::map::value_type( + "mix_kinetics", Keywords::KEY_KINETICS_MIX), + std::map::value_type( + "equilibrium_phases_mix", Keywords::KEY_PPASSEMBLAGE_MIX), + std::map::value_type( + "mix_equilibrium_phases", Keywords::KEY_PPASSEMBLAGE_MIX), + std::map::value_type( + "equilibrium_phase_mix", Keywords::KEY_PPASSEMBLAGE_MIX), + std::map::value_type( + "mix_equilibrium_phase", Keywords::KEY_PPASSEMBLAGE_MIX), + std::map::value_type( + "solid_solutions_mix", Keywords::KEY_SSASSEMBLAGE_MIX), + std::map::value_type( + "mix_solid_solutions", Keywords::KEY_SSASSEMBLAGE_MIX), + std::map::value_type( + "solid_solution_mix", Keywords::KEY_SSASSEMBLAGE_MIX), + std::map::value_type( + "mix_solid_solution", Keywords::KEY_SSASSEMBLAGE_MIX), + std::map::value_type( + "surface_mix", Keywords::KEY_SURFACE_MIX), + std::map::value_type( + "mix_surface", Keywords::KEY_SURFACE_MIX)}; +const std::map + Keywords::phreeqc_keywords(temp_keywords, + temp_keywords + sizeof temp_keywords / + sizeof temp_keywords[0]); -const std::string & Keywords::Keyword_name_search(Keywords::KEYWORDS key) -{ - std::map::const_iterator it; - it = phreeqc_keyword_names.find(key); - if (it != Keywords::phreeqc_keyword_names.end()) - { - return it->second; - } - it = phreeqc_keyword_names.find(KEY_NONE); - return it->second; -} - -const std::map::value_type temp_keywords[] = { -std::map::value_type("eof", Keywords::KEY_END), -std::map::value_type("end", Keywords::KEY_END), -std::map::value_type("solution_species", Keywords::KEY_SOLUTION_SPECIES), -std::map::value_type("solution_master_species", Keywords::KEY_SOLUTION_MASTER_SPECIES), -std::map::value_type("solution", Keywords::KEY_SOLUTION), -std::map::value_type("phases", Keywords::KEY_PHASES), -std::map::value_type("pure_phases", Keywords::KEY_EQUILIBRIUM_PHASES), -std::map::value_type("reaction", Keywords::KEY_REACTION), -std::map::value_type("mix", Keywords::KEY_MIX), -std::map::value_type("use", Keywords::KEY_USE), -std::map::value_type("save", Keywords::KEY_SAVE), -std::map::value_type("exchange_species", Keywords::KEY_EXCHANGE_SPECIES), -std::map::value_type("exchange_master_species", Keywords::KEY_EXCHANGE_MASTER_SPECIES), -std::map::value_type("exchange", Keywords::KEY_EXCHANGE), -std::map::value_type("surface_species", Keywords::KEY_SURFACE_SPECIES), -std::map::value_type("surface_master_species", Keywords::KEY_SURFACE_MASTER_SPECIES), -std::map::value_type("surface", Keywords::KEY_SURFACE), -std::map::value_type("reaction_temperature", Keywords::KEY_REACTION_TEMPERATURE), -std::map::value_type("inverse_modeling", Keywords::KEY_INVERSE_MODELING), -std::map::value_type("gas_phase", Keywords::KEY_GAS_PHASE), -std::map::value_type("transport", Keywords::KEY_TRANSPORT), -std::map::value_type("debug", Keywords::KEY_KNOBS), -std::map::value_type("selected_output", Keywords::KEY_SELECTED_OUTPUT), -std::map::value_type("select_output", Keywords::KEY_SELECTED_OUTPUT), -std::map::value_type("knobs", Keywords::KEY_KNOBS), -std::map::value_type("print", Keywords::KEY_PRINT), -std::map::value_type("equilibrium_phases", Keywords::KEY_EQUILIBRIUM_PHASES), -std::map::value_type("equilibria", Keywords::KEY_EQUILIBRIUM_PHASES), -std::map::value_type("equilibrium", Keywords::KEY_EQUILIBRIUM_PHASES), -std::map::value_type("pure", Keywords::KEY_EQUILIBRIUM_PHASES), -std::map::value_type("title", Keywords::KEY_TITLE), -std::map::value_type("comment", Keywords::KEY_TITLE), -std::map::value_type("advection", Keywords::KEY_ADVECTION), -std::map::value_type("kinetics", Keywords::KEY_KINETICS), -std::map::value_type("incremental_reactions", Keywords::KEY_INCREMENTAL_REACTIONS), -std::map::value_type("incremental", Keywords::KEY_INCREMENTAL_REACTIONS), -std::map::value_type("rates", Keywords::KEY_RATES), -std::map::value_type("solution_s", Keywords::KEY_SOLUTION_SPREAD), -std::map::value_type("user_print", Keywords::KEY_USER_PRINT), -std::map::value_type("user_punch", Keywords::KEY_USER_PUNCH), -std::map::value_type("solid_solutions", Keywords::KEY_SOLID_SOLUTIONS), -std::map::value_type("solid_solution", Keywords::KEY_SOLID_SOLUTIONS), -std::map::value_type("solution_spread", Keywords::KEY_SOLUTION_SPREAD), -std::map::value_type("spread_solution", Keywords::KEY_SOLUTION_SPREAD), -std::map::value_type("selected_out", Keywords::KEY_SELECTED_OUTPUT), -std::map::value_type("select_out", Keywords::KEY_SELECTED_OUTPUT), -std::map::value_type("user_graph", Keywords::KEY_USER_GRAPH), -std::map::value_type("llnl_aqueous_model_parameters",Keywords::KEY_LLNL_AQUEOUS_MODEL_PARAMETERS), -std::map::value_type("llnl_aqueous_model", Keywords::KEY_LLNL_AQUEOUS_MODEL_PARAMETERS), -std::map::value_type("database", Keywords::KEY_DATABASE), -std::map::value_type("named_analytical_expression", Keywords::KEY_NAMED_EXPRESSIONS), -std::map::value_type("named_analytical_expressions", Keywords::KEY_NAMED_EXPRESSIONS), -std::map::value_type("named_expressions", Keywords::KEY_NAMED_EXPRESSIONS), -std::map::value_type("named_log_k", Keywords::KEY_NAMED_EXPRESSIONS), -std::map::value_type("isotopes", Keywords::KEY_ISOTOPES), -std::map::value_type("calculate_values", Keywords::KEY_CALCULATE_VALUES), -std::map::value_type("isotope_ratios", Keywords::KEY_ISOTOPE_RATIOS), -std::map::value_type("isotope_alphas", Keywords::KEY_ISOTOPE_ALPHAS), -std::map::value_type("copy", Keywords::KEY_COPY), -std::map::value_type("pitzer", Keywords::KEY_PITZER), -std::map::value_type("sit", Keywords::KEY_SIT), -std::map::value_type("equilibrium_phase", Keywords::KEY_EQUILIBRIUM_PHASES), -std::map::value_type("solution_raw", Keywords::KEY_SOLUTION_RAW), -std::map::value_type("exchange_raw", Keywords::KEY_EXCHANGE_RAW), -std::map::value_type("surface_raw", Keywords::KEY_SURFACE_RAW), -std::map::value_type("equilibrium_phases_raw", Keywords::KEY_EQUILIBRIUM_PHASES_RAW), -std::map::value_type("kinetics_raw", Keywords::KEY_KINETICS_RAW), -std::map::value_type("solid_solutions_raw", Keywords::KEY_SOLID_SOLUTIONS_RAW), -std::map::value_type("gas_phase_raw", Keywords::KEY_GAS_PHASE_RAW), -std::map::value_type("reaction_raw", Keywords::KEY_REACTION_RAW), -std::map::value_type("mix_raw", Keywords::KEY_MIX_RAW), -std::map::value_type("reaction_temperature_raw", Keywords::KEY_REACTION_TEMPERATURE_RAW), -std::map::value_type("dump", Keywords::KEY_DUMP), -std::map::value_type("solution_modify", Keywords::KEY_SOLUTION_MODIFY), -std::map::value_type("equilibrium_phases_modify", Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY), -std::map::value_type("exchange_modify", Keywords::KEY_EXCHANGE_MODIFY), -std::map::value_type("surface_modify", Keywords::KEY_SURFACE_MODIFY), -std::map::value_type("solid_solutions_modify", Keywords::KEY_SOLID_SOLUTIONS_MODIFY), -std::map::value_type("gas_phase_modify", Keywords::KEY_GAS_PHASE_MODIFY), -std::map::value_type("kinetics_modify", Keywords::KEY_KINETICS_MODIFY), -std::map::value_type("delete", Keywords::KEY_DELETE), -std::map::value_type("run_cells", Keywords::KEY_RUN_CELLS), -std::map::value_type("reaction_modify", Keywords::KEY_REACTION_MODIFY), -std::map::value_type("reaction_temperature_modify", Keywords::KEY_REACTION_TEMPERATURE_MODIFY), -std::map::value_type("solid_solution_modify", Keywords::KEY_SOLID_SOLUTIONS_MODIFY), -std::map::value_type("reaction_pressure", Keywords::KEY_REACTION_PRESSURE), -std::map::value_type("reaction_pressures", Keywords::KEY_REACTION_PRESSURE), -std::map::value_type("reaction_pressure_raw", Keywords::KEY_REACTION_PRESSURE_RAW), -std::map::value_type("reaction_pressure_modify", Keywords::KEY_REACTION_PRESSURE_MODIFY), -std::map::value_type("rate_parameters_pk", Keywords::KEY_RATE_PARAMETERS_PK), -std::map::value_type("rate_parameters_svd", Keywords::KEY_RATE_PARAMETERS_SVD), -std::map::value_type("rate_parameters_hermanska", Keywords::KEY_RATE_PARAMETERS_HERMANSKA), -std::map::value_type("mean_gammas", Keywords::KEY_MEAN_GAMMAS), -std::map::value_type("solution_mix", Keywords::KEY_SOLUTION_MIX), -std::map::value_type("mix_solution", Keywords::KEY_SOLUTION_MIX), -std::map::value_type("exchange_mix", Keywords::KEY_EXCHANGE_MIX), -std::map::value_type("mix_exchange", Keywords::KEY_EXCHANGE_MIX), -std::map::value_type("gas_phase_mix", Keywords::KEY_GAS_PHASE_MIX), -std::map::value_type("mix_gas_phase", Keywords::KEY_GAS_PHASE_MIX), -std::map::value_type("kinetics_mix", Keywords::KEY_KINETICS_MIX), -std::map::value_type("mix_kinetics", Keywords::KEY_KINETICS_MIX), -std::map::value_type("equilibrium_phases_mix", Keywords::KEY_PPASSEMBLAGE_MIX), -std::map::value_type("mix_equilibrium_phases", Keywords::KEY_PPASSEMBLAGE_MIX), -std::map::value_type("equilibrium_phase_mix", Keywords::KEY_PPASSEMBLAGE_MIX), -std::map::value_type("mix_equilibrium_phase", Keywords::KEY_PPASSEMBLAGE_MIX), -std::map::value_type("solid_solutions_mix", Keywords::KEY_SSASSEMBLAGE_MIX), -std::map::value_type("mix_solid_solutions", Keywords::KEY_SSASSEMBLAGE_MIX), -std::map::value_type("solid_solution_mix", Keywords::KEY_SSASSEMBLAGE_MIX), -std::map::value_type("mix_solid_solution", Keywords::KEY_SSASSEMBLAGE_MIX), -std::map::value_type("surface_mix", Keywords::KEY_SURFACE_MIX), -std::map::value_type("mix_surface", Keywords::KEY_SURFACE_MIX) -}; -const std::map Keywords::phreeqc_keywords(temp_keywords, temp_keywords + sizeof temp_keywords / sizeof temp_keywords[0]); - -const std::map::value_type temp_keyword_names[] = { -std::map::value_type(Keywords::KEY_NONE, "UNKNOWN"), -std::map::value_type(Keywords::KEY_END, "END"), -std::map::value_type(Keywords::KEY_SOLUTION_SPECIES, "SOLUTION_SPECIES"), -std::map::value_type(Keywords::KEY_SOLUTION_MASTER_SPECIES, "SOLUTION_MASTER_SPECIES"), -std::map::value_type(Keywords::KEY_SOLUTION, "SOLUTION"), -std::map::value_type(Keywords::KEY_PHASES, "PHASES"), -std::map::value_type(Keywords::KEY_REACTION, "REACTION"), -std::map::value_type(Keywords::KEY_MIX, "MIX"), -std::map::value_type(Keywords::KEY_USE, "USE"), -std::map::value_type(Keywords::KEY_SAVE, "SAVE"), -std::map::value_type(Keywords::KEY_EXCHANGE_SPECIES, "EXCHANGE_SPECIES"), -std::map::value_type(Keywords::KEY_EXCHANGE_MASTER_SPECIES, "EXCHANGE_MASTER_SPECIES"), -std::map::value_type(Keywords::KEY_EXCHANGE, "EXCHANGE"), -std::map::value_type(Keywords::KEY_SURFACE_SPECIES, "SURFACE_SPECIES"), -std::map::value_type(Keywords::KEY_SURFACE_MASTER_SPECIES, "SURFACE_MASTER_SPECIES"), -std::map::value_type(Keywords::KEY_SURFACE, "SURFACE"), -std::map::value_type(Keywords::KEY_REACTION_TEMPERATURE, "REACTION_TEMPERATURE"), -std::map::value_type(Keywords::KEY_INVERSE_MODELING, "INVERSE_MODELING"), -std::map::value_type(Keywords::KEY_GAS_PHASE, "GAS_PHASE"), -std::map::value_type(Keywords::KEY_TRANSPORT, "TRANSPORT"), -std::map::value_type(Keywords::KEY_SELECTED_OUTPUT, "SELECTED_OUTPUT"), -std::map::value_type(Keywords::KEY_KNOBS, "KNOBS"), -std::map::value_type(Keywords::KEY_PRINT, "PRINT"), -std::map::value_type(Keywords::KEY_EQUILIBRIUM_PHASES, "EQUILIBRIUM_PHASES"), -std::map::value_type(Keywords::KEY_TITLE, "TITLE"), -std::map::value_type(Keywords::KEY_ADVECTION, "ADVECTION"), -std::map::value_type(Keywords::KEY_KINETICS, "KINETICS"), -std::map::value_type(Keywords::KEY_INCREMENTAL_REACTIONS, "INCREMENTAL_REACTIONS"), -std::map::value_type(Keywords::KEY_RATES, "RATES"), -std::map::value_type(Keywords::KEY_USER_PRINT, "USER_PRINT"), -std::map::value_type(Keywords::KEY_USER_PUNCH, "USER_PUNCH"), -std::map::value_type(Keywords::KEY_SOLID_SOLUTIONS, "SOLID_SOLUTIONS"), -std::map::value_type(Keywords::KEY_SOLUTION_SPREAD, "SOLUTION_SPREAD"), -std::map::value_type(Keywords::KEY_USER_GRAPH, "USER_GRAPH"), -std::map::value_type(Keywords::KEY_LLNL_AQUEOUS_MODEL_PARAMETERS,"LLNL_AQUEOUS_MODEL_PARAMETERS"), -std::map::value_type(Keywords::KEY_DATABASE, "DATABASE"), -std::map::value_type(Keywords::KEY_NAMED_EXPRESSIONS, "NAMED_EXPRESSIONS"), -std::map::value_type(Keywords::KEY_ISOTOPES, "ISOTOPES"), -std::map::value_type(Keywords::KEY_CALCULATE_VALUES, "CALCULATE_VALUES"), -std::map::value_type(Keywords::KEY_ISOTOPE_RATIOS, "ISOTOPE_RATIOS"), -std::map::value_type(Keywords::KEY_ISOTOPE_ALPHAS, "ISOTOPE_ALPHAS"), -std::map::value_type(Keywords::KEY_COPY, "COPY"), -std::map::value_type(Keywords::KEY_PITZER, "PITZER"), -std::map::value_type(Keywords::KEY_SIT, "SIT"), -std::map::value_type(Keywords::KEY_SOLUTION_RAW, "SOLUTION_RAW"), -std::map::value_type(Keywords::KEY_EXCHANGE_RAW, "EXCHANGE_RAW"), -std::map::value_type(Keywords::KEY_SURFACE_RAW, "SURFACE_RAW"), -std::map::value_type(Keywords::KEY_EQUILIBRIUM_PHASES_RAW, "EQUILIBRIUM_PHASES_RAW"), -std::map::value_type(Keywords::KEY_KINETICS_RAW, "KINETICS_RAW"), -std::map::value_type(Keywords::KEY_SOLID_SOLUTIONS_RAW, "SOLID_SOLUTIONS_RAW"), -std::map::value_type(Keywords::KEY_GAS_PHASE_RAW, "GAS_PHASE_RAW"), -std::map::value_type(Keywords::KEY_REACTION_RAW, "REACTION_RAW"), -std::map::value_type(Keywords::KEY_MIX_RAW, "MIX_RAW"), -std::map::value_type(Keywords::KEY_REACTION_TEMPERATURE_RAW, "REACTION_TEMPERATURE_RAW"), -std::map::value_type(Keywords::KEY_DUMP, "DUMP"), -std::map::value_type(Keywords::KEY_SOLUTION_MODIFY, "SOLUTION_MODIFY"), -std::map::value_type(Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY, "EQUILIBRIUM_PHASES_MODIFY"), -std::map::value_type(Keywords::KEY_EXCHANGE_MODIFY, "EXCHANGE_MODIFY"), -std::map::value_type(Keywords::KEY_SURFACE_MODIFY, "SURFACE_MODIFY"), -std::map::value_type(Keywords::KEY_SOLID_SOLUTIONS_MODIFY, "SOLID_SOLUTIONS_MODIFY"), -std::map::value_type(Keywords::KEY_GAS_PHASE_MODIFY, "GAS_PHASE_MODIFY"), -std::map::value_type(Keywords::KEY_KINETICS_MODIFY, "KINETICS_MODIFY"), -std::map::value_type(Keywords::KEY_DELETE, "DELETE"), -std::map::value_type(Keywords::KEY_RUN_CELLS, "RUN_CELLS"), -std::map::value_type(Keywords::KEY_REACTION_MODIFY, "REACTION_MODIFY"), -std::map::value_type(Keywords::KEY_REACTION_TEMPERATURE_MODIFY, "REACTION_TEMPERATURE_MODIFY"), -std::map::value_type(Keywords::KEY_REACTION_PRESSURE, "REACTION_PRESSURE"), -std::map::value_type(Keywords::KEY_REACTION_PRESSURE_RAW, "REACTION_PRESSURE_RAW"), -std::map::value_type(Keywords::KEY_REACTION_PRESSURE_MODIFY, "REACTION_PRESSURE_MODIFY"), -std::map::value_type(Keywords::KEY_RATE_PARAMETERS_PK, "RATE_PARAMETERS_PK"), -std::map::value_type(Keywords::KEY_RATE_PARAMETERS_SVD, "RATE_PARAMETERS_SVD"), -std::map::value_type(Keywords::KEY_RATE_PARAMETERS_HERMANSKA, "RATE_PARAMETERS_HERMANSKA"), -std::map::value_type(Keywords::KEY_MEAN_GAMMAS, "RATE_MEAN_GAMMAS"), -std::map::value_type(Keywords::KEY_SOLUTION_MIX, "SOLUTION_MIX"), -std::map::value_type(Keywords::KEY_EXCHANGE_MIX, "EXCHANGE_MIX"), -std::map::value_type(Keywords::KEY_GAS_PHASE_MIX, "GAS_PHASE_MIX"), -std::map::value_type(Keywords::KEY_KINETICS_MIX, "KINETICS_MIX"), -std::map::value_type(Keywords::KEY_PPASSEMBLAGE_MIX, "EQUILIBRIUM_PHASES_MIX"), -std::map::value_type(Keywords::KEY_SSASSEMBLAGE_MIX, "SOLID_SOLUTIONS_MIX"), -std::map::value_type(Keywords::KEY_SURFACE_MIX, "SURFACE_MIX") -}; -const std::map Keywords::phreeqc_keyword_names(temp_keyword_names, temp_keyword_names + sizeof temp_keyword_names / sizeof temp_keyword_names[0]); +const std::map::value_type temp_keyword_names[] = { + std::map::value_type( + Keywords::KEY_NONE, "UNKNOWN"), + std::map::value_type( + Keywords::KEY_END, "END"), + std::map::value_type( + Keywords::KEY_SOLUTION_SPECIES, "SOLUTION_SPECIES"), + std::map::value_type( + Keywords::KEY_SOLUTION_MASTER_SPECIES, "SOLUTION_MASTER_SPECIES"), + std::map::value_type( + Keywords::KEY_SOLUTION, "SOLUTION"), + std::map::value_type( + Keywords::KEY_PHASES, "PHASES"), + std::map::value_type( + Keywords::KEY_REACTION, "REACTION"), + std::map::value_type( + Keywords::KEY_MIX, "MIX"), + std::map::value_type( + Keywords::KEY_USE, "USE"), + std::map::value_type( + Keywords::KEY_SAVE, "SAVE"), + std::map::value_type( + Keywords::KEY_EXCHANGE_SPECIES, "EXCHANGE_SPECIES"), + std::map::value_type( + Keywords::KEY_EXCHANGE_MASTER_SPECIES, "EXCHANGE_MASTER_SPECIES"), + std::map::value_type( + Keywords::KEY_EXCHANGE, "EXCHANGE"), + std::map::value_type( + Keywords::KEY_SURFACE_SPECIES, "SURFACE_SPECIES"), + std::map::value_type( + Keywords::KEY_SURFACE_MASTER_SPECIES, "SURFACE_MASTER_SPECIES"), + std::map::value_type( + Keywords::KEY_SURFACE, "SURFACE"), + std::map::value_type( + Keywords::KEY_REACTION_TEMPERATURE, "REACTION_TEMPERATURE"), + std::map::value_type( + Keywords::KEY_INVERSE_MODELING, "INVERSE_MODELING"), + std::map::value_type( + Keywords::KEY_GAS_PHASE, "GAS_PHASE"), + std::map::value_type( + Keywords::KEY_TRANSPORT, "TRANSPORT"), + std::map::value_type( + Keywords::KEY_SELECTED_OUTPUT, "SELECTED_OUTPUT"), + std::map::value_type( + Keywords::KEY_KNOBS, "KNOBS"), + std::map::value_type( + Keywords::KEY_PRINT, "PRINT"), + std::map::value_type( + Keywords::KEY_EQUILIBRIUM_PHASES, "EQUILIBRIUM_PHASES"), + std::map::value_type( + Keywords::KEY_TITLE, "TITLE"), + std::map::value_type( + Keywords::KEY_ADVECTION, "ADVECTION"), + std::map::value_type( + Keywords::KEY_KINETICS, "KINETICS"), + std::map::value_type( + Keywords::KEY_INCREMENTAL_REACTIONS, "INCREMENTAL_REACTIONS"), + std::map::value_type( + Keywords::KEY_RATES, "RATES"), + std::map::value_type( + Keywords::KEY_USER_PRINT, "USER_PRINT"), + std::map::value_type( + Keywords::KEY_USER_PUNCH, "USER_PUNCH"), + std::map::value_type( + Keywords::KEY_SOLID_SOLUTIONS, "SOLID_SOLUTIONS"), + std::map::value_type( + Keywords::KEY_SOLUTION_SPREAD, "SOLUTION_SPREAD"), + std::map::value_type( + Keywords::KEY_USER_GRAPH, "USER_GRAPH"), + std::map::value_type( + Keywords::KEY_LLNL_AQUEOUS_MODEL_PARAMETERS, + "LLNL_AQUEOUS_MODEL_PARAMETERS"), + std::map::value_type( + Keywords::KEY_DATABASE, "DATABASE"), + std::map::value_type( + Keywords::KEY_NAMED_EXPRESSIONS, "NAMED_EXPRESSIONS"), + std::map::value_type( + Keywords::KEY_ISOTOPES, "ISOTOPES"), + std::map::value_type( + Keywords::KEY_CALCULATE_VALUES, "CALCULATE_VALUES"), + std::map::value_type( + Keywords::KEY_ISOTOPE_RATIOS, "ISOTOPE_RATIOS"), + std::map::value_type( + Keywords::KEY_ISOTOPE_ALPHAS, "ISOTOPE_ALPHAS"), + std::map::value_type( + Keywords::KEY_COPY, "COPY"), + std::map::value_type( + Keywords::KEY_PITZER, "PITZER"), + std::map::value_type( + Keywords::KEY_SIT, "SIT"), + std::map::value_type( + Keywords::KEY_SOLUTION_RAW, "SOLUTION_RAW"), + std::map::value_type( + Keywords::KEY_EXCHANGE_RAW, "EXCHANGE_RAW"), + std::map::value_type( + Keywords::KEY_SURFACE_RAW, "SURFACE_RAW"), + std::map::value_type( + Keywords::KEY_EQUILIBRIUM_PHASES_RAW, "EQUILIBRIUM_PHASES_RAW"), + std::map::value_type( + Keywords::KEY_KINETICS_RAW, "KINETICS_RAW"), + std::map::value_type( + Keywords::KEY_SOLID_SOLUTIONS_RAW, "SOLID_SOLUTIONS_RAW"), + std::map::value_type( + Keywords::KEY_GAS_PHASE_RAW, "GAS_PHASE_RAW"), + std::map::value_type( + Keywords::KEY_REACTION_RAW, "REACTION_RAW"), + std::map::value_type( + Keywords::KEY_MIX_RAW, "MIX_RAW"), + std::map::value_type( + Keywords::KEY_REACTION_TEMPERATURE_RAW, "REACTION_TEMPERATURE_RAW"), + std::map::value_type( + Keywords::KEY_DUMP, "DUMP"), + std::map::value_type( + Keywords::KEY_SOLUTION_MODIFY, "SOLUTION_MODIFY"), + std::map::value_type( + Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY, "EQUILIBRIUM_PHASES_MODIFY"), + std::map::value_type( + Keywords::KEY_EXCHANGE_MODIFY, "EXCHANGE_MODIFY"), + std::map::value_type( + Keywords::KEY_SURFACE_MODIFY, "SURFACE_MODIFY"), + std::map::value_type( + Keywords::KEY_SOLID_SOLUTIONS_MODIFY, "SOLID_SOLUTIONS_MODIFY"), + std::map::value_type( + Keywords::KEY_GAS_PHASE_MODIFY, "GAS_PHASE_MODIFY"), + std::map::value_type( + Keywords::KEY_KINETICS_MODIFY, "KINETICS_MODIFY"), + std::map::value_type( + Keywords::KEY_DELETE, "DELETE"), + std::map::value_type( + Keywords::KEY_RUN_CELLS, "RUN_CELLS"), + std::map::value_type( + Keywords::KEY_REACTION_MODIFY, "REACTION_MODIFY"), + std::map::value_type( + Keywords::KEY_REACTION_TEMPERATURE_MODIFY, + "REACTION_TEMPERATURE_MODIFY"), + std::map::value_type( + Keywords::KEY_REACTION_PRESSURE, "REACTION_PRESSURE"), + std::map::value_type( + Keywords::KEY_REACTION_PRESSURE_RAW, "REACTION_PRESSURE_RAW"), + std::map::value_type( + Keywords::KEY_REACTION_PRESSURE_MODIFY, "REACTION_PRESSURE_MODIFY"), + std::map::value_type( + Keywords::KEY_RATE_PARAMETERS_PK, "RATE_PARAMETERS_PK"), + std::map::value_type( + Keywords::KEY_RATE_PARAMETERS_SVD, "RATE_PARAMETERS_SVD"), + std::map::value_type( + Keywords::KEY_RATE_PARAMETERS_HERMANSKA, "RATE_PARAMETERS_HERMANSKA"), + std::map::value_type( + Keywords::KEY_MEAN_GAMMAS, "MEAN_GAMMAS"), + std::map::value_type( + Keywords::KEY_GAS_BINARY_PARAMETERS, "GAS_BINARY_PARAMETERS"), + std::map::value_type( + Keywords::KEY_SOLUTION_MIX, "SOLUTION_MIX"), + std::map::value_type( + Keywords::KEY_EXCHANGE_MIX, "EXCHANGE_MIX"), + std::map::value_type( + Keywords::KEY_GAS_PHASE_MIX, "GAS_PHASE_MIX"), + std::map::value_type( + Keywords::KEY_KINETICS_MIX, "KINETICS_MIX"), + std::map::value_type( + Keywords::KEY_PPASSEMBLAGE_MIX, "EQUILIBRIUM_PHASES_MIX"), + std::map::value_type( + Keywords::KEY_SSASSEMBLAGE_MIX, "SOLID_SOLUTIONS_MIX"), + std::map::value_type( + Keywords::KEY_SURFACE_MIX, "SURFACE_MIX")}; +const std::map + Keywords::phreeqc_keyword_names(temp_keyword_names, + temp_keyword_names + + sizeof temp_keyword_names / + sizeof temp_keyword_names[0]); diff --git a/src/phreeqcpp/PhreeqcKeywords/Keywords.h b/src/phreeqcpp/PhreeqcKeywords/Keywords.h index 06de5596..3062abf0 100644 --- a/src/phreeqcpp/PhreeqcKeywords/Keywords.h +++ b/src/phreeqcpp/PhreeqcKeywords/Keywords.h @@ -1,103 +1,102 @@ #ifndef _INC_KEYWORDS_H #define _INC_KEYWORDS_H -#include #include -class Keywords -{ +#include +class Keywords { public: - enum KEYWORDS - { - KEY_NONE, - KEY_END, - KEY_SOLUTION_SPECIES, - KEY_SOLUTION_MASTER_SPECIES, - KEY_SOLUTION, - KEY_PHASES, - KEY_REACTION, - KEY_MIX, - KEY_USE, - KEY_SAVE, - KEY_EXCHANGE_SPECIES, - KEY_EXCHANGE_MASTER_SPECIES, - KEY_EXCHANGE, - KEY_SURFACE_SPECIES, - KEY_SURFACE_MASTER_SPECIES, - KEY_SURFACE, - KEY_REACTION_TEMPERATURE, - KEY_INVERSE_MODELING, - KEY_GAS_PHASE, - KEY_TRANSPORT, - KEY_SELECTED_OUTPUT, - KEY_KNOBS, - KEY_PRINT, - KEY_EQUILIBRIUM_PHASES, - KEY_TITLE, - KEY_ADVECTION, - KEY_KINETICS, - KEY_INCREMENTAL_REACTIONS, - KEY_RATES, - KEY_USER_PRINT, - KEY_USER_PUNCH, - KEY_SOLID_SOLUTIONS, - KEY_SOLUTION_SPREAD, - KEY_USER_GRAPH, - KEY_LLNL_AQUEOUS_MODEL_PARAMETERS, - KEY_DATABASE, - KEY_NAMED_EXPRESSIONS, - KEY_ISOTOPES, - KEY_CALCULATE_VALUES, - KEY_ISOTOPE_RATIOS, - KEY_ISOTOPE_ALPHAS, - KEY_COPY, - KEY_PITZER, - KEY_SIT, - KEY_SOLUTION_RAW, - KEY_EXCHANGE_RAW, - KEY_SURFACE_RAW, - KEY_EQUILIBRIUM_PHASES_RAW, - KEY_KINETICS_RAW, - KEY_SOLID_SOLUTIONS_RAW, - KEY_GAS_PHASE_RAW, - KEY_REACTION_RAW, - KEY_MIX_RAW, - KEY_REACTION_TEMPERATURE_RAW, - KEY_DUMP, - KEY_SOLUTION_MODIFY, - KEY_EQUILIBRIUM_PHASES_MODIFY, - KEY_EXCHANGE_MODIFY, - KEY_SURFACE_MODIFY, - KEY_SOLID_SOLUTIONS_MODIFY, - KEY_GAS_PHASE_MODIFY, - KEY_KINETICS_MODIFY, - KEY_DELETE, - KEY_RUN_CELLS, - KEY_REACTION_MODIFY, - KEY_REACTION_TEMPERATURE_MODIFY, - KEY_REACTION_PRESSURE, - KEY_REACTION_PRESSURE_RAW, - KEY_REACTION_PRESSURE_MODIFY, - KEY_RATE_PARAMETERS_PK, - KEY_RATE_PARAMETERS_SVD, - KEY_RATE_PARAMETERS_HERMANSKA, - KEY_MEAN_GAMMAS, - KEY_SOLUTION_MIX, - KEY_EXCHANGE_MIX, - KEY_GAS_PHASE_MIX, - KEY_KINETICS_MIX, - KEY_PPASSEMBLAGE_MIX, - KEY_SSASSEMBLAGE_MIX, - KEY_SURFACE_MIX, - KEY_COUNT_KEYWORDS // must be last in list - }; + enum KEYWORDS { + KEY_NONE, + KEY_END, + KEY_SOLUTION_SPECIES, + KEY_SOLUTION_MASTER_SPECIES, + KEY_SOLUTION, + KEY_PHASES, + KEY_REACTION, + KEY_MIX, + KEY_USE, + KEY_SAVE, + KEY_EXCHANGE_SPECIES, + KEY_EXCHANGE_MASTER_SPECIES, + KEY_EXCHANGE, + KEY_SURFACE_SPECIES, + KEY_SURFACE_MASTER_SPECIES, + KEY_SURFACE, + KEY_REACTION_TEMPERATURE, + KEY_INVERSE_MODELING, + KEY_GAS_PHASE, + KEY_TRANSPORT, + KEY_SELECTED_OUTPUT, + KEY_KNOBS, + KEY_PRINT, + KEY_EQUILIBRIUM_PHASES, + KEY_TITLE, + KEY_ADVECTION, + KEY_KINETICS, + KEY_INCREMENTAL_REACTIONS, + KEY_RATES, + KEY_USER_PRINT, + KEY_USER_PUNCH, + KEY_SOLID_SOLUTIONS, + KEY_SOLUTION_SPREAD, + KEY_USER_GRAPH, + KEY_LLNL_AQUEOUS_MODEL_PARAMETERS, + KEY_DATABASE, + KEY_NAMED_EXPRESSIONS, + KEY_ISOTOPES, + KEY_CALCULATE_VALUES, + KEY_ISOTOPE_RATIOS, + KEY_ISOTOPE_ALPHAS, + KEY_COPY, + KEY_PITZER, + KEY_SIT, + KEY_SOLUTION_RAW, + KEY_EXCHANGE_RAW, + KEY_SURFACE_RAW, + KEY_EQUILIBRIUM_PHASES_RAW, + KEY_KINETICS_RAW, + KEY_SOLID_SOLUTIONS_RAW, + KEY_GAS_PHASE_RAW, + KEY_REACTION_RAW, + KEY_MIX_RAW, + KEY_REACTION_TEMPERATURE_RAW, + KEY_DUMP, + KEY_SOLUTION_MODIFY, + KEY_EQUILIBRIUM_PHASES_MODIFY, + KEY_EXCHANGE_MODIFY, + KEY_SURFACE_MODIFY, + KEY_SOLID_SOLUTIONS_MODIFY, + KEY_GAS_PHASE_MODIFY, + KEY_KINETICS_MODIFY, + KEY_DELETE, + KEY_RUN_CELLS, + KEY_REACTION_MODIFY, + KEY_REACTION_TEMPERATURE_MODIFY, + KEY_REACTION_PRESSURE, + KEY_REACTION_PRESSURE_RAW, + KEY_REACTION_PRESSURE_MODIFY, + KEY_RATE_PARAMETERS_PK, + KEY_RATE_PARAMETERS_SVD, + KEY_RATE_PARAMETERS_HERMANSKA, + KEY_MEAN_GAMMAS, + KEY_GAS_BINARY_PARAMETERS, + KEY_SOLUTION_MIX, + KEY_EXCHANGE_MIX, + KEY_GAS_PHASE_MIX, + KEY_KINETICS_MIX, + KEY_PPASSEMBLAGE_MIX, + KEY_SSASSEMBLAGE_MIX, + KEY_SURFACE_MIX, + KEY_COUNT_KEYWORDS // must be last in list + }; - Keywords(void); - ~Keywords(void); + Keywords(void); + ~Keywords(void); - static KEYWORDS Keyword_search(std::string key); - static const std::string & Keyword_name_search(KEYWORDS key); + static KEYWORDS Keyword_search(std::string key); + static const std::string &Keyword_name_search(KEYWORDS key); - static const std::map phreeqc_keywords; - static const std::map phreeqc_keyword_names; + static const std::map phreeqc_keywords; + static const std::map phreeqc_keyword_names; }; #endif // _INC_KEYWORDS_H diff --git a/src/phreeqcpp/Solution.cxx b/src/phreeqcpp/Solution.cxx index fbdffce4..4023d916 100644 --- a/src/phreeqcpp/Solution.cxx +++ b/src/phreeqcpp/Solution.cxx @@ -47,6 +47,7 @@ cxxSolution::cxxSolution(PHRQ_io *io) this->cb = 0.0; this->density = 1.0; this->viscosity = 1.0; + this->viscos_0 = 1.0; this->mass_water = 1.0; this->soln_vol = 1.0; this->total_alkalinity = 0.0; @@ -76,6 +77,7 @@ const cxxSolution &cxxSolution::operator=(const cxxSolution &rhs) { this->total_o = rhs.total_o; this->density = rhs.density; this->viscosity = rhs.viscosity; + this->viscos_0 = rhs.viscos_0; this->cb = rhs.cb; this->mass_water = rhs.mass_water; this->soln_vol = rhs.soln_vol; @@ -256,6 +258,8 @@ void cxxSolution::dump_raw(std::ostream &s_oss, unsigned int indent, // new identifier s_oss << indent1; s_oss << "-viscosity " << this->viscosity << "\n"; + s_oss << indent1; + s_oss << "-viscos_0 " << this->viscos_0 << "\n"; // soln_total conc structures s_oss << indent1; @@ -967,6 +971,15 @@ void cxxSolution::read_raw(CParser &parser, bool check) { } opt_save = CParser::OPT_DEFAULT; break; + case 29: // viscos_0 + if (!(parser.get_iss() >> this->viscos_0)) { + this->viscos_0 = 1.0; + parser.incr_input_error(); + parser.error_msg("Expected numeric value for viscos_0.", + PHRQ_io::OT_CONTINUE); + } + opt_save = CParser::OPT_DEFAULT; + break; } if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break; @@ -1223,6 +1236,7 @@ void cxxSolution::zero() { this->cb = 0.0; this->density = 1.0; this->viscosity = 1.0; + this->viscos_0 = 1.0; this->mass_water = 0.0; this->soln_vol = 0.0; this->total_alkalinity = 0.0; @@ -1249,12 +1263,13 @@ void cxxSolution::add(const cxxSolution &addee, LDBLE extensive) this->ph = f1 * this->ph + f2 * addee.ph; this->pe = f1 * this->pe + f2 * addee.pe; this->mu = f1 * this->mu + f2 * addee.mu; - this->ah2o = f1 * this->mu + f2 * addee.ah2o; + this->ah2o = f1 * this->ah2o + f2 * addee.ah2o; this->total_h += addee.total_h * extensive; this->total_o += addee.total_o * extensive; this->cb += addee.cb * extensive; this->density = f1 * this->density + f2 * addee.density; this->viscosity = f1 * this->viscosity + f2 * addee.viscosity; + this->viscos_0 = f1 * this->viscos_0 + f2 * addee.viscos_0; this->patm = f1 * this->patm + f2 * addee.patm; // this->potV = f1 * this->potV + f2 * addee.potV; // appt this->mass_water += addee.mass_water * extensive; @@ -1579,7 +1594,8 @@ const std::vector::value_type temp_vopts[] = { std::vector::value_type("log_gamma_map"), // 25 std::vector::value_type("potential"), // 26 std::vector::value_type("log_molalities_map"), // 27 - std::vector::value_type("viscosity") // 28 + std::vector::value_type("viscosity"), // 28 + std::vector::value_type("viscos_0") // 29 }; const std::vector cxxSolution::vopts(temp_vopts, diff --git a/src/phreeqcpp/Solution.h b/src/phreeqcpp/Solution.h index 666de836..a10dd8a7 100644 --- a/src/phreeqcpp/Solution.h +++ b/src/phreeqcpp/Solution.h @@ -1,151 +1,163 @@ #if !defined(SOLUTION_H_INCLUDED) #define SOLUTION_H_INCLUDED -#include // assert -#include // std::map -#include // std::string -#include // std::vector -#include -#include "NumKeyword.h" +#include "ISolution.h" #include "NameDouble.h" +#include "NumKeyword.h" #include "PHRQ_base.h" #include "PHRQ_io.h" -#include "ISolution.h" #include "SolutionIsotope.h" +#include // assert +#include +#include // std::map +#include // std::string +#include // std::vector class cxxMix; -class cxxSolution:public cxxNumKeyword -{ +class cxxSolution : public cxxNumKeyword { - public: - cxxSolution(PHRQ_io *io=NULL); - cxxSolution(const cxxSolution &old_sol); - const cxxSolution & operator = (const cxxSolution &rhs); - cxxSolution(std::map < int, cxxSolution > &solution_map, - cxxMix & mx, int n_user, PHRQ_io *io=NULL); - virtual ~cxxSolution(); +public: + cxxSolution(PHRQ_io *io = NULL); + cxxSolution(const cxxSolution &old_sol); + const cxxSolution &operator=(const cxxSolution &rhs); + cxxSolution(std::map &solution_map, cxxMix &mx, int n_user, + PHRQ_io *io = NULL); + virtual ~cxxSolution(); - bool Get_new_def() const {return this->new_def;} - void Set_new_def(bool p) {this->new_def = p;} - LDBLE Get_patm() const {return this->patm;} - void Set_patm(LDBLE p) {this->patm = p;} - LDBLE Get_potV() const {return this->potV;} - void Set_potV(LDBLE p) {this->potV = p;} - LDBLE Get_tc() const {return this->tc;} - void Set_tc(LDBLE l_tc) {this->tc = l_tc;} - LDBLE Get_ph() const {return this->ph;} - void Set_ph(LDBLE pH) {this->ph = pH;} - LDBLE Get_pe() const {return this->pe;} - void Set_pe(LDBLE l_pe) {this->pe = l_pe;} - LDBLE Get_mu() const {return this->mu;} - void Set_mu(LDBLE l_mu) {this->mu = l_mu;} - LDBLE Get_ah2o() const {return this->ah2o;} - void Set_ah2o(LDBLE l_ah2o) {this->ah2o = l_ah2o;} - LDBLE Get_total_h() const {return this->total_h;} - void Set_total_h(LDBLE l_total_h) {this->total_h = l_total_h;} - LDBLE Get_total_o() const {return this->total_o;} - void Set_total_o(LDBLE l_total_o) {this->total_o = l_total_o;} - LDBLE Get_cb() const {return this->cb;} - void Set_cb(LDBLE l_cb) {this->cb = l_cb;} - LDBLE Get_density() const {return this->density;} - void Set_density(LDBLE l_density) {this->density = l_density;} - LDBLE Get_viscosity() const { return this->viscosity; } - void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; } - LDBLE Get_mass_water() const {return this->mass_water;} - void Set_mass_water(LDBLE l_mass_water) {this->mass_water = l_mass_water;} - LDBLE Get_total_alkalinity() const {return this->total_alkalinity;} - void Set_total_alkalinity(LDBLE l_total_alkalinity) {this->total_alkalinity = l_total_alkalinity;} - LDBLE Get_soln_vol() const {return this->soln_vol;} - void Set_soln_vol(LDBLE t) {this->soln_vol = t;} - cxxNameDouble & Get_totals(void) {return this->totals;} - const cxxNameDouble & Get_totals(void)const {return this->totals;} - void Set_totals(cxxNameDouble & nd) - { - this->totals = nd; - this->totals.type = cxxNameDouble::ND_ELT_MOLES; - } - cxxNameDouble & Get_master_activity(void) {return this->master_activity;} - cxxNameDouble & Get_species_gamma(void) {return this->species_gamma;} - std::map & Get_species_map(void) {return this->species_map;} - std::map & Get_log_gamma_map(void) {return this->log_gamma_map;} - std::map& Get_log_molalities_map(void) { return this->log_molalities_map; } - std::map < std::string, cxxSolutionIsotope > & Get_isotopes(void) {return this->isotopes;} - const std::map < std::string, cxxSolutionIsotope > & Get_isotopes(void)const {return this->isotopes;} - void Set_isotopes(const std::map < std::string, cxxSolutionIsotope > &iso ) {this->isotopes = iso;} - cxxISolution *Get_initial_data() {return this->initial_data;} - const cxxISolution *Get_initial_data()const {return this->initial_data;} - void Set_initial_data(const cxxISolution * id) - { - if (this->initial_data != NULL) - delete this->initial_data; - this->initial_data = new cxxISolution(*id); - } - void Create_initial_data() - { - if (this->initial_data != NULL) - delete initial_data; - initial_data = new cxxISolution; - } - void Destroy_initial_data() - { - if (this->initial_data != NULL) - delete initial_data; - initial_data = NULL; - } + bool Get_new_def() const { return this->new_def; } + void Set_new_def(bool p) { this->new_def = p; } + LDBLE Get_patm() const { return this->patm; } + void Set_patm(LDBLE p) { this->patm = p; } + LDBLE Get_potV() const { return this->potV; } + void Set_potV(LDBLE p) { this->potV = p; } + LDBLE Get_tc() const { return this->tc; } + void Set_tc(LDBLE l_tc) { this->tc = l_tc; } + LDBLE Get_ph() const { return this->ph; } + void Set_ph(LDBLE pH) { this->ph = pH; } + LDBLE Get_pe() const { return this->pe; } + void Set_pe(LDBLE l_pe) { this->pe = l_pe; } + LDBLE Get_mu() const { return this->mu; } + void Set_mu(LDBLE l_mu) { this->mu = l_mu; } + LDBLE Get_ah2o() const { return this->ah2o; } + void Set_ah2o(LDBLE l_ah2o) { this->ah2o = l_ah2o; } + LDBLE Get_total_h() const { return this->total_h; } + void Set_total_h(LDBLE l_total_h) { this->total_h = l_total_h; } + LDBLE Get_total_o() const { return this->total_o; } + void Set_total_o(LDBLE l_total_o) { this->total_o = l_total_o; } + LDBLE Get_cb() const { return this->cb; } + void Set_cb(LDBLE l_cb) { this->cb = l_cb; } + LDBLE Get_density() const { return this->density; } + void Set_density(LDBLE l_density) { this->density = l_density; } + LDBLE Get_viscosity() const { return this->viscosity; } + void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; } + LDBLE Get_viscos_0() const { return this->viscos_0; } + void Set_viscos_0(LDBLE l_viscos_0) { this->viscos_0 = l_viscos_0; } + LDBLE Get_mass_water() const { return this->mass_water; } + void Set_mass_water(LDBLE l_mass_water) { this->mass_water = l_mass_water; } + LDBLE Get_total_alkalinity() const { return this->total_alkalinity; } + void Set_total_alkalinity(LDBLE l_total_alkalinity) { + this->total_alkalinity = l_total_alkalinity; + } + LDBLE Get_soln_vol() const { return this->soln_vol; } + void Set_soln_vol(LDBLE t) { this->soln_vol = t; } + cxxNameDouble &Get_totals(void) { return this->totals; } + const cxxNameDouble &Get_totals(void) const { return this->totals; } + void Set_totals(cxxNameDouble &nd) { + this->totals = nd; + this->totals.type = cxxNameDouble::ND_ELT_MOLES; + } + cxxNameDouble &Get_master_activity(void) { return this->master_activity; } + cxxNameDouble &Get_species_gamma(void) { return this->species_gamma; } + std::map &Get_species_map(void) { return this->species_map; } + std::map &Get_log_gamma_map(void) { return this->log_gamma_map; } + std::map &Get_log_molalities_map(void) { + return this->log_molalities_map; + } + std::map &Get_isotopes(void) { + return this->isotopes; + } + const std::map &Get_isotopes(void) const { + return this->isotopes; + } + void Set_isotopes(const std::map &iso) { + this->isotopes = iso; + } + cxxISolution *Get_initial_data() { return this->initial_data; } + const cxxISolution *Get_initial_data() const { return this->initial_data; } + void Set_initial_data(const cxxISolution *id) { + if (this->initial_data != NULL) + delete this->initial_data; + this->initial_data = new cxxISolution(*id); + } + void Create_initial_data() { + if (this->initial_data != NULL) + delete initial_data; + initial_data = new cxxISolution; + } + void Destroy_initial_data() { + if (this->initial_data != NULL) + delete initial_data; + initial_data = NULL; + } - void clear_totals() {this->totals.clear();} - void clear_master_activity() {this->master_activity.clear();} + void clear_totals() { this->totals.clear(); } + void clear_master_activity() { this->master_activity.clear(); } - void zero(); - void add(const cxxSolution & addee, LDBLE extensive); - void Add_isotopes(const std::map < std::string, cxxSolutionIsotope > &old, LDBLE intensive, LDBLE extensive); - void multiply(LDBLE extensive); - void Multiply_isotopes(LDBLE extensive); - // not checked - void dump_xml(std::ostream & os, unsigned int indent = 0) const; - void dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out=NULL) const; + void zero(); + void add(const cxxSolution &addee, LDBLE extensive); + void Add_isotopes(const std::map &old, + LDBLE intensive, LDBLE extensive); + void multiply(LDBLE extensive); + void Multiply_isotopes(LDBLE extensive); + // not checked + void dump_xml(std::ostream &os, unsigned int indent = 0) const; + void dump_raw(std::ostream &s_oss, unsigned int indent, + int *n_out = NULL) const; - LDBLE Get_master_activity(char *string) const; - void Set_master_activity(char *string, LDBLE value); - LDBLE Get_total(const char *string) const; - LDBLE Get_total_element(const char *string) const; - void Set_total(char *string, LDBLE value); - void read_raw(CParser & parser, bool check = true); - //void modify_activities(const cxxSolution & original); - //void Simplify_totals(); - void Update(const cxxNameDouble &nd); - void Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, const cxxNameDouble &nd); - void Update_activities(const cxxNameDouble &original_tot); - void Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles); - void Deserialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles, int &ii, int &dd); + LDBLE Get_master_activity(char *string) const; + void Set_master_activity(char *string, LDBLE value); + LDBLE Get_total(const char *string) const; + LDBLE Get_total_element(const char *string) const; + void Set_total(char *string, LDBLE value); + void read_raw(CParser &parser, bool check = true); + // void modify_activities(const cxxSolution & original); + // void Simplify_totals(); + void Update(const cxxNameDouble &nd); + void Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, const cxxNameDouble &nd); + void Update_activities(const cxxNameDouble &original_tot); + void Serialize(Dictionary &dictionary, std::vector &ints, + std::vector &doubles); + void Deserialize(Dictionary &dictionary, std::vector &ints, + std::vector &doubles, int &ii, int &dd); - protected: - bool new_def; - LDBLE patm; - LDBLE potV; - LDBLE tc; - LDBLE ph; - LDBLE pe; - LDBLE mu; - LDBLE ah2o; - LDBLE total_h; - LDBLE total_o; - LDBLE cb; - LDBLE mass_water; - LDBLE density; - LDBLE viscosity; - LDBLE soln_vol; - LDBLE total_alkalinity; - cxxNameDouble totals; - cxxNameDouble master_activity; - cxxNameDouble species_gamma; - //cxxSolutionIsotopeList isotopes; - std::map < std::string, cxxSolutionIsotope > isotopes; - cxxISolution *initial_data; - const static std::vector < std::string > vopts; - std::map species_map; - std::map log_gamma_map; - std::map log_molalities_map; +protected: + bool new_def; + LDBLE patm; + LDBLE potV; + LDBLE tc; + LDBLE ph; + LDBLE pe; + LDBLE mu; + LDBLE ah2o; + LDBLE total_h; + LDBLE total_o; + LDBLE cb; + LDBLE mass_water; + LDBLE density; + LDBLE viscosity; + LDBLE viscos_0; + LDBLE soln_vol; + LDBLE total_alkalinity; + cxxNameDouble totals; + cxxNameDouble master_activity; + cxxNameDouble species_gamma; + // cxxSolutionIsotopeList isotopes; + std::map isotopes; + cxxISolution *initial_data; + const static std::vector vopts; + std::map species_map; + std::map log_gamma_map; + std::map log_molalities_map; }; #endif // !defined(SOLUTION_H_INCLUDED) diff --git a/src/phreeqcpp/basicsubs.cpp b/src/phreeqcpp/basicsubs.cpp index d9f05d87..928f4475 100644 --- a/src/phreeqcpp/basicsubs.cpp +++ b/src/phreeqcpp/basicsubs.cpp @@ -2,25 +2,25 @@ #include "global_structures.h" #include "phqalloc.h" -#include "Utils.h" -#include "NameDouble.h" -#include "PBasic.h" #include "Exchange.h" #include "GasPhase.h" +#include "NameDouble.h" +#include "PBasic.h" #include "PPassemblage.h" -#include "SSassemblage.h" -#include "cxxKinetics.h" -#include "Solution.h" #include "Parser.h" +#include "SSassemblage.h" +#include "Solution.h" +#include "Utils.h" +#include "cxxKinetics.h" #if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005 -# define nullptr NULL +#define nullptr NULL #endif #if __cplusplus < 201103L // Check if C++ standard is pre-C++11 -# ifndef nullptr -# define nullptr NULL -# endif +#ifndef nullptr +#define nullptr NULL +#endif #endif #if defined(PHREEQCI_GUI) @@ -32,1560 +32,1369 @@ static char THIS_FILE[] = __FILE__; #endif /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -activity(const char *species_name) +LDBLE Phreeqc::activity(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - LDBLE a; + class species *s_ptr; + LDBLE a; - s_ptr = s_search(species_name); - if (s_ptr == s_h2o) - { - a = pow((LDBLE) 10., s_h2o->la); - } - else if (s_ptr == s_eminus) - { - a = pow((LDBLE) 10., s_eminus->la); - } - else if (s_ptr == NULL || s_ptr->in == FALSE) - { - a = 1e-99; - } - else - { - a = pow((LDBLE) 10., s_ptr->lm + s_ptr->lg); - } - return (a); + s_ptr = s_search(species_name); + if (s_ptr == s_h2o) { + a = pow((LDBLE)10., s_h2o->la); + } else if (s_ptr == s_eminus) { + a = pow((LDBLE)10., s_eminus->la); + } else if (s_ptr == NULL || s_ptr->in == FALSE) { + a = 1e-99; + } else { + a = pow((LDBLE)10., s_ptr->lm + s_ptr->lg); + } + return (a); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -activity_coefficient(const char *species_name) +LDBLE Phreeqc::activity_coefficient(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - LDBLE g, dum = 0.0; + class species *s_ptr; + LDBLE g, dum = 0.0; - s_ptr = s_search(species_name); - if (s_ptr != NULL && s_ptr->in != FALSE && ((s_ptr->type < EMINUS) || (s_ptr->type == EX) || (s_ptr->type == SURF))) - { - if (s_ptr->type == EX && s_ptr->equiv && s_ptr->alk) - dum = log10(s_ptr->equiv / s_ptr->alk); - g = pow((LDBLE) 10., s_ptr->lg - dum); - } - else - { - g = 0; - } - return (g); + s_ptr = s_search(species_name); + if (s_ptr != NULL && s_ptr->in != FALSE && + ((s_ptr->type < EMINUS) || (s_ptr->type == EX) || + (s_ptr->type == SURF))) { + if (s_ptr->type == EX && s_ptr->equiv && s_ptr->alk) + dum = log10(s_ptr->equiv / s_ptr->alk); + g = pow((LDBLE)10., s_ptr->lg - dum); + } else { + g = 0; + } + return (g); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -log_activity_coefficient(const char *species_name) +LDBLE Phreeqc::log_activity_coefficient(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - LDBLE g, dum = 0.0; + class species *s_ptr; + LDBLE g, dum = 0.0; - s_ptr = s_search(species_name); - if (s_ptr != NULL && s_ptr->in != FALSE && ((s_ptr->type < EMINUS) || (s_ptr->type == EX) || (s_ptr->type == SURF))) - { - if (s_ptr->type == EX && s_ptr->equiv && s_ptr->alk) - dum = log10(s_ptr->equiv / s_ptr->alk); - g = s_ptr->lg - dum; - } - else - { - g = 0; - } - return (g); + s_ptr = s_search(species_name); + if (s_ptr != NULL && s_ptr->in != FALSE && + ((s_ptr->type < EMINUS) || (s_ptr->type == EX) || + (s_ptr->type == SURF))) { + if (s_ptr->type == EX && s_ptr->equiv && s_ptr->alk) + dum = log10(s_ptr->equiv / s_ptr->alk); + g = s_ptr->lg - dum; + } else { + g = 0; + } + return (g); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -aqueous_vm(const char *species_name) +LDBLE Phreeqc::aqueous_vm(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - LDBLE g; + class species *s_ptr; + LDBLE g; - s_ptr = s_search(species_name); - if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS) - { - g = s_ptr->logk[vm_tc]; - } - else - { - g = 0; - } - return (g); + s_ptr = s_search(species_name); + if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS) { + g = s_ptr->logk[vm_tc]; + } else { + g = 0; + } + return (g); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -phase_vm(const char *phase_name) +LDBLE Phreeqc::phase_vm(const char *phase_name) /* ---------------------------------------------------------------------- */ { - class phase *phase_ptr; - int l; - LDBLE g; + class phase *phase_ptr; + int l; + LDBLE g; - phase_ptr = phase_bsearch(phase_name, &l, FALSE); - if (phase_ptr == NULL) - { - g = 0.0; - } - else - { - g = phase_ptr->logk[vm0]; - } - return (g); + phase_ptr = phase_bsearch(phase_name, &l, FALSE); + if (phase_ptr == NULL) { + g = 0.0; + } else { + g = phase_ptr->logk[vm0]; + } + return (g); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw) +LDBLE Phreeqc::sa_declercq(double sa_type, double Sa, double d, double m, + double m0, double gfw) /* ---------------------------------------------------------------------- */ { - if (sa_type == 0) - { - // surface-area-calculation-Fixed_Surface - return Sa; - } - else if (sa_type == 1) - // surface-area-calculation-Square - { - double mass0 = m0 * gfw; - double V0 = mass0 / d; - double St0 = mass0 * Sa; // total surface - double a0 = pow(V0, 1.0/3.0); // side length - double Sp0 = 6.0 * a0*a0; // surface particle - double np = St0 / Sp0; // number of particles - double RATS = Sa / St0; - double mass = m * gfw; - double V = mass / d; - double a = pow(V, 1.0/3.0); - double St = 6.0 * a*a*np; - return St * RATS; // total current surface - } - else if (sa_type == 2) - { - //double pi = 3.14159265359; - double mass0 = m0 * gfw; - double V0 = mass0 / d; // volume - double St0 = mass0 * Sa; // total surface - double a0 = pow(3.0 * V0/(4.0 * piConstant), 1.0/3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3) - double Sp0 = (4.0 * piConstant) * a0 * a0; // surface particle - double np = St0 / Sp0; // number of particles - double RATS = Sa / St0; - - double mass = m * gfw; - double V = mass / d; - double a = pow(3.0 * V/(4.0 * piConstant), 1.0/3.0); //((3*V)/(4 * 3.14159265359))^(1/3) - double St = 4.0 * piConstant * a * a * np; - return St * RATS; // total current surface - } - error_string = sformatf( "Unknown surface area type in SA_DECLERCQ %d.", (int) sa_type); - error_msg(error_string, CONTINUE); - input_error++; - return (MISSING); + if (sa_type == 0) { + // surface-area-calculation-Fixed_Surface + return Sa; + } else if (sa_type == 1) + // surface-area-calculation-Square + { + double mass0 = m0 * gfw; + double V0 = mass0 / d; + double St0 = mass0 * Sa; // total surface + double a0 = pow(V0, 1.0 / 3.0); // side length + double Sp0 = 6.0 * a0 * a0; // surface particle + double np = St0 / Sp0; // number of particles + double RATS = Sa / St0; + double mass = m * gfw; + double V = mass / d; + double a = pow(V, 1.0 / 3.0); + double St = 6.0 * a * a * np; + return St * RATS; // total current surface + } else if (sa_type == 2) { + // double pi = 3.14159265359; + double mass0 = m0 * gfw; + double V0 = mass0 / d; // volume + double St0 = mass0 * Sa; // total surface + double a0 = pow(3.0 * V0 / (4.0 * piConstant), + 1.0 / 3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3) + double Sp0 = (4.0 * piConstant) * a0 * a0; // surface particle + double np = St0 / Sp0; // number of particles + double RATS = Sa / St0; + + double mass = m * gfw; + double V = mass / d; + double a = pow(3.0 * V / (4.0 * piConstant), + 1.0 / 3.0); //((3*V)/(4 * 3.14159265359))^(1/3) + double St = 4.0 * piConstant * a * a * np; + return St * RATS; // total current surface + } + error_string = + sformatf("Unknown surface area type in SA_DECLERCQ %d.", (int)sa_type); + error_msg(error_string, CONTINUE); + input_error++; + return (MISSING); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -diff_c(const char *species_name) +LDBLE Phreeqc::diff_c(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - LDBLE Dw; + class species *s_ptr; + LDBLE Dw; - s_ptr = s_search(species_name); - if (s_ptr == NULL) - return(0); - if ((Dw = s_ptr->dw) == 0) - return(0); - if (correct_Dw) - { - calc_SC(); - Dw = s_ptr->dw_corr; - } - else - { - if (tk_x != 298.15 && s_ptr->dw_t) - Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); + s_ptr = s_search(species_name); + if (s_ptr == NULL) + return (0); + if ((Dw = s_ptr->dw) == 0) + return (0); + if (correct_Dw) { + calc_SC(); + Dw = s_ptr->dw_corr; + } else { + if (tk_x != 298.15 && s_ptr->dw_t) + Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - Dw *= viscos_0_25 / viscos_0; - } - if (s_ptr->dw_a_v_dif && print_viscosity) - { - viscosity(nullptr); - Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); - } - return Dw; + Dw *= viscos_0_25 / viscos_0; + } + if (s_ptr->dw_a_v_dif && print_viscosity) { + viscosity(nullptr); + Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); + } + return Dw; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -setdiff_c(const char *species_name, double d, double d_v_d) +LDBLE Phreeqc::setdiff_c(const char *species_name, double d, double d_v_d) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - LDBLE Dw; + class species *s_ptr; + LDBLE Dw; - s_ptr = s_search(species_name); - if (s_ptr == NULL) - return(0); - Dw = s_ptr->dw = d; - s_ptr->dw_a_v_dif = d_v_d; - if (correct_Dw) - { - calc_SC(); - Dw = s_ptr->dw_corr; - } - else - { - if (tk_x != 298.15 && s_ptr->dw_t) - Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); + s_ptr = s_search(species_name); + if (s_ptr == NULL) + return (0); + Dw = s_ptr->dw = d; + s_ptr->dw_a_v_dif = d_v_d; + if (correct_Dw) { + calc_SC(); + Dw = s_ptr->dw_corr; + } else { + if (tk_x != 298.15 && s_ptr->dw_t) + Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - Dw *= viscos_0_25 / viscos_0; - } - if (d_v_d && print_viscosity) - { - viscosity(nullptr); - Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); - } - return Dw; + Dw *= viscos_0_25 / viscos_0; + } + if (d_v_d && print_viscosity) { + viscosity(nullptr); + Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); + } + return Dw; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_SC(void) +LDBLE Phreeqc::calc_SC(void) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - int i; - LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1; - SC = 0; - sqrt_mu = sqrt(mu_x); - bool Falk = false; - s_ptr = s_search("H+"); - if (s_ptr == NULL) - return(0); - else if (s_ptr->dw_a3 > 24) Falk = true; + class species *s_ptr; + int i; + LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1; + SC = 0; + sqrt_mu = sqrt(mu_x); + bool Falk = false; + s_ptr = s_search("H+"); + if (s_ptr == NULL) + return (0); + else if (s_ptr->dw_a3 > 24) + Falk = true; - //LDBLE ta1, ta2, ta3, ta4; - //for (i = 0; i < (int)this->s_x.size(); i++) - //{ - // // ** for optimizing, get numbers from -analyt for H+ = H+... - // if (!strcmp(s_x[i]->name, "H+")) - // { - // ta1 = s_x[i]->logk[2] * 1e15; - // ta2 = s_x[i]->logk[3] * 1e15; - // ta3 = s_x[i]->logk[4] * 1e15; - // ta4 = s_x[i]->logk[5] * 1e15; - // break; - // } - //} - av = 0; - if (print_viscosity) - viscosity(nullptr); - if (!Falk) - { - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((Dw = s_x[i]->dw) == 0) - { - if (correct_Dw) - Dw = default_Dw; - else - { - s_x[i]->dw_corr = 0; - continue; - } - } - if (s_x[i]->lm < min_dif_LM) - continue; - if (tk_x != 298.15) - { - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); - //else - //{ - // Dw *= exp(ta1 / tk_x - ta1 / 298.15); - //} - } - // correct for temperature dependent viscosity of pure water... - Dw *= viscos_0_25 / viscos_0; - s_x[i]->dw_corr = Dw; - if ((l_z = fabs(s_x[i]->z)) == 0) - { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field - continue; - } - else - { - s_ptr = s_x[i]; - if (print_viscosity) - { - a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); - a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); - av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1); - a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75)); - } - else - { - a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); - a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); - av = 1.0; - a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75)); - } - ka = DH_B * a2 * sqrt_mu / (1 + a3); - ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); - } + // LDBLE ta1, ta2, ta3, ta4; + // for (i = 0; i < (int)this->s_x.size(); i++) + //{ + // // ** for optimizing, get numbers from -analyt for H+ = H+... + // if (!strcmp(s_x[i]->name, "H+")) + // { + // ta1 = s_x[i]->logk[2] * 1e15; + // ta2 = s_x[i]->logk[3] * 1e15; + // ta3 = s_x[i]->logk[4] * 1e15; + // ta4 = s_x[i]->logk[5] * 1e15; + // break; + // } + // } + av = 0; + if (print_viscosity) + viscosity(nullptr); + if (!Falk) { + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) + continue; + if ((Dw = s_x[i]->dw) == 0) { + if (correct_Dw) + Dw = default_Dw; + else { + s_x[i]->dw_corr = 0; + continue; + } + } + if (s_x[i]->lm < min_dif_LM) + continue; + if (tk_x != 298.15) { + if (s_x[i]->dw_t) + Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); + // else + //{ + // Dw *= exp(ta1 / tk_x - ta1 / 298.15); + // } + } + // correct for temperature dependent viscosity of pure water... + Dw *= viscos_0_25 / viscos_0; + s_x[i]->dw_corr = Dw; + if ((l_z = fabs(s_x[i]->z)) == 0) { + // l_z = 1; // only a 1st approximation for correct_Dw in electrical + // field + continue; + } else { + s_ptr = s_x[i]; + if (print_viscosity) { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) + : 1); + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) + : s_ptr->dw_a_visc ? 1 + : pow(mu_x, 0.75)); + } else { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = 1.0; + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75)); + } + ka = DH_B * a2 * sqrt_mu / (1 + a3); + ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); + } - Dw *= ff; - if (correct_Dw) - s_x[i]->dw_corr = Dw; - s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; - SC += s_x[i]->dw_t_SC; - } - SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); - return (SC); - } - else - { - /* the phreeqc equation from Appelo, 2017, CCR 101, 102 with viscosity correction, e.g. for SO4-2 and its complexes: - Dw dw_t a a2 visc -5< a3 <5 - -dw 1.07e-9 236 0.7281 3.452 -0.1515 -3.043 # obsolete - or - Debye-Onsager with (1 + ka)^2 in the denominator, - for the individual ions according to their contribution to mu, with sqrt charge multiplier for B2 and - a in ka corrected by volume (or mu^a2, if a3 = -10), and * (viscos_0 / viscos)^av - Dw dw_t a a2 visc a3 = (0) or >5 - -dw 1.03e-9 -14 4.03 0.8341 1.679 # Li+, ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 - */ - LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1, Dw_SC; + Dw *= ff; + if (correct_Dw) + s_x[i]->dw_corr = Dw; + s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; + SC += s_x[i]->dw_t_SC; + } + SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); + return (SC); + } else { + /* the phreeqc equation from Appelo, 2017, CCR 101, 102 with viscosity + correction, e.g. for SO4-2 and its complexes: Dw dw_t a a2 + visc -5< a3 <5 -dw 1.07e-9 236 0.7281 3.452 -0.1515 -3.043 # + obsolete or Debye-Onsager with (1 + ka)^2 in the denominator, for the + individual ions according to their contribution to mu, with sqrt charge + multiplier for B2 and a in ka corrected by volume (or mu^a2, if a3 = -10), + and * (viscos_0 / viscos)^av Dw dw_t a a2 visc a3 = (0) + or >5 -dw 1.03e-9 -14 4.03 0.8341 1.679 # Li+, ka = DH_B * a * (1 + + (vm - v0))^a2 * mu^0.5 + */ + LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, + eq_dw_min, z_plus, z_min, t1, Dw_SC; - m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = z_min = 0; - SC = 0; - LDBLE eps_c = eps_r; // Cl concentration corrected eps_r - // average z and Dw for transport numbers t1_0 and t2_0 at zero conc's, and q of the solution... - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if (s_x[i]->lm < min_dif_LM) - continue; - if ((Dw = s_x[i]->dw) == 0) - { - if (correct_Dw) - Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : 2e-9 / -l_z; - else - { - s_x[i]->dw_corr = 0; - continue; - } - } - if (tk_x != 298.15 && s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); - Dw *= viscos_0_25 / viscos_0; - s_x[i]->dw_corr = Dw; + m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = + z_min = 0; + SC = 0; + LDBLE eps_c = eps_r; // Cl concentration corrected eps_r + // average z and Dw for transport numbers t1_0 and t2_0 at zero conc's, and + // q of the solution... + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) + continue; + if (s_x[i]->lm < min_dif_LM) + continue; + if ((Dw = s_x[i]->dw) == 0) { + if (correct_Dw) + Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : + // 2e-9 / -l_z; + else { + s_x[i]->dw_corr = 0; + continue; + } + } + if (tk_x != 298.15 && s_x[i]->dw_t) + Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); + Dw *= viscos_0_25 / viscos_0; + s_x[i]->dw_corr = Dw; - if ((l_z = s_x[i]->z) == 0) - continue; + if ((l_z = s_x[i]->z) == 0) + continue; - if (l_z > 0) - { - m_plus += s_x[i]->moles; - a = s_x[i]->moles * l_z; - eq_plus += a; - eq_dw_plus += a * Dw; - } - else - { - m_min += s_x[i]->moles; - a = s_x[i]->moles * l_z; - eq_min -= a; - eq_dw_min -= a * Dw; - } - } - // q = z1 * z2 / ((z2 * t1_0 + z1 * t2_0) * (z1 + z2)); - // z1 = z_plus, z2 = z_min, t1_0 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min) - //a = (eq_plus - eq_min) / 2; - //eq_min += a; - //eq_plus -= a; - z_plus = eq_plus / m_plus; // |av_z1| - z_min = eq_min / m_min; // |av_z2| - t1 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min); - q = 1 / ((t1 / z_plus + (1 - t1) / z_min) * (z_min + z_plus)); - sqrt_q = sqrt(q); + if (l_z > 0) { + m_plus += s_x[i]->moles; + a = s_x[i]->moles * l_z; + eq_plus += a; + eq_dw_plus += a * Dw; + } else { + m_min += s_x[i]->moles; + a = s_x[i]->moles * l_z; + eq_min -= a; + eq_dw_min -= a * Dw; + } + } + // q = z1 * z2 / ((z2 * t1_0 + z1 * t2_0) * (z1 + z2)); + // z1 = z_plus, z2 = z_min, t1_0 = (eq_dw_plus / m_plus) / (eq_dw_plus / + // m_plus + eq_dw_min / m_min) + // a = (eq_plus - eq_min) / 2; + // eq_min += a; + // eq_plus -= a; + z_plus = eq_plus / m_plus; // |av_z1| + z_min = eq_min / m_min; // |av_z2| + t1 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min); + q = 1 / ((t1 / z_plus + (1 - t1) / z_min) * (z_min + z_plus)); + sqrt_q = sqrt(q); - // B1 = relaxtion, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka)) - a = 1.60218e-19 * 1.60218e-19 / (6 * piConstant); - B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) - B2 = a * AVOGADRO / viscos_0 * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) - //B1 = a / (2 * 8.8542e-12 * eps_c * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) - //B2 = a * AVOGADRO / viscos * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) + // B1 = relaxation, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + // + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka)) + a = 1.60218e-19 * 1.60218e-19 / (6 * pi); + B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * + DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) + B2 = a * AVOGADRO / viscos_0 * DH_B * + 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 + // (*1e4) + // B1 = a / (2 * 8.8542e-12 * eps_c * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) + // * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) B2 = a * + // AVOGADRO / viscos * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in + // mPa.s (*1e3), B2 in cm2 (*1e4) - LDBLE mu_plus, mu_min, lz, ll_SC, v0; - // the + and - contributions to mu, assuming -2, -1, 1, 2 charge numbers... - mu_min = 3 * m_min * (z_min - 1) + m_min; - mu_plus = 3 * m_plus * (z_plus - 1) + m_plus; + LDBLE mu_plus, mu_min, lz, ll_SC, v0; + // the + and - contributions to mu, assuming -2, -1, 1, 2 charge numbers... + mu_min = 3 * m_min * (z_min - 1) + m_min; + mu_plus = 3 * m_plus * (z_plus - 1) + m_plus; - Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0 - t1 = calc_solution_volume(); - ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw + Dw_SC = 1e4 * F_C_MOL * F_C_MOL / + (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0 + t1 = calc_solution_volume(); + ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / + t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((lz = s_x[i]->z) == 0) - continue; - if (s_x[i]->lm < min_dif_LM) - continue; - if ((Dw = s_x[i]->dw_corr) == 0) - continue; - l_z = fabs(lz); - a3 = s_x[i]->dw_a3; - if (a3 != 0 && a3 > -5.01 && a3 < 4.99) - { - // with the phreeqc equation... - s_ptr = s_x[i]; - a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); - a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); - a3 = pow(mu_x, a3); - if (print_viscosity) - av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1); - else - av = 1.0; - ka = DH_B * a2 * sqrt_mu / (1 + a3); - ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) + continue; + if ((lz = s_x[i]->z) == 0) + continue; + if (s_x[i]->lm < min_dif_LM) + continue; + if ((Dw = s_x[i]->dw_corr) == 0) + continue; + l_z = fabs(lz); + a3 = s_x[i]->dw_a3; + if (a3 != 0 && a3 > -5.01 && a3 < 4.99) { + // with the phreeqc equation... + s_ptr = s_x[i]; + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + a3 = pow(mu_x, a3); + if (print_viscosity) + av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) + : 1); + else + av = 1.0; + ka = DH_B * a2 * sqrt_mu / (1 + a3); + ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); - Dw *= ff; - if (correct_Dw) - s_x[i]->dw_corr = Dw; - s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; - SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC; - } - else - { - // Falkenhagen... - if (!a3) a3 = 10; - a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); - a2 = (s_x[i]->dw_a2);// ? s_x[i]->dw_a2 : 0.5); - av = (s_x[i]->dw_a_visc);// ? s_x[i]->dw_a_visc : 0.8); - if (lz < -0.5/* && lz > -1.5*/) - { - // Mg and Ca give different numbers than H+, Li+, Na+ and K for anions... - t1 = (z_plus - 1); - //a -= a3 / 1000 * l_z * t1; - //a2 += a3 / 1000 * l_z * t1; - a -= 0.126 * l_z * t1; - a2 += 0.126 * l_z * t1; - //av += 0 * t1; - } - Dw *= Dw_SC * l_z; - if (!a2 || !strcmp(s_x[i]->name, "H+")) - t1 = 1; - else - { - v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0); - t1 = 1 + (s_x[i]->rxn_x.logk[vm_tc] - v0); - if (a2 && t1 > 0) - t1 = pow(t1, a2); - //t1 = (t1 <= a3 / 10 ? a3 / 10 : t1); - t1 = (t1 < 1 ? 1 : t1); - } - if (a3 >= 5) - // with the vm correction of a in ka.. - ka = DH_B * a * t1 * sqrt_mu; - else - // with a mu^dw_a2 correction of a.. - ka = DH_B * a * pow((double)mu_x, a2); + Dw *= ff; + if (correct_Dw) + s_x[i]->dw_corr = Dw; + s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; + SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC; + } else { + // Falkenhagen... + if (!a3) + a3 = 10; + a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); + a2 = (s_x[i]->dw_a2); // ? s_x[i]->dw_a2 : 0.5); + av = (s_x[i]->dw_a_visc); // ? s_x[i]->dw_a_visc : 0.8); + if (lz < -0.5 /* && lz > -1.5*/) { + // Mg and Ca give different numbers than H+, Li+, Na+ and K for + // anions... + t1 = (z_plus - 1); + // a -= a3 / 1000 * l_z * t1; + // a2 += a3 / 1000 * l_z * t1; + a -= 0.126 * l_z * t1; + a2 += 0.126 * l_z * t1; + // av += 0 * t1; + } + Dw *= Dw_SC * l_z; + if (!a2) + t1 = 1; + else if (!strcmp(s_x[i]->name, "H+")) + t1 = pow(1 + mu_x, a2); + else { + v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0); + t1 = 1 + (s_x[i]->rxn_x.logk[vm_tc] - v0); + if (a2 && t1 > 0) + t1 = pow(t1, a2); + // t1 = (t1 <= a3 / 10 ? a3 / 10 : t1); + t1 = (t1 < 1 ? 1 : t1); + } + if (a3 >= 5) + // with the vm correction of a in ka.. + ka = DH_B * a * t1 * sqrt_mu; + else + // with a mu^dw_a2 correction of a.. + ka = DH_B * a * pow((double)mu_x, a2); - t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * - (1 - B1 * sqrt_mu / ((1 + ka) * (1 + ka)));// +ka * ka / 6))); // S.cm2/eq / (kgw/L) - //t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * - // (1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * ka / 6))); // S.cm2/eq / (kgw/L) - if (av) - t1 *= pow(viscos_0 / viscos, av); - if (correct_Dw) - s_x[i]->dw_corr *= t1 / Dw * pow(mass_water_aq_x / calc_solution_volume(), 2); + t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * + (1 - B1 * sqrt_mu / + ((1 + ka) * + (1 + ka))); // +ka * ka / 6))); // S.cm2/eq / (kgw/L) + // t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * + // (1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * ka / + //6))); // S.cm2/eq / (kgw/L) + if (av) + t1 *= pow(viscos_0 / viscos, av); + if (correct_Dw) + s_x[i]->dw_corr *= + t1 / Dw * pow(mass_water_aq_x / calc_solution_volume(), 2); - // fractional contribution in mu, and correct for charge imbalance - a2 = 2 / (eq_plus + eq_min); - a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2)); - t1 *= s_x[i]->moles * l_z * l_z / a; - t1 *= ll_SC; - s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC); - SC += t1; - } - } - return SC; - } + // fractional contribution in mu, and correct for charge imbalance + a2 = 2 / (eq_plus + eq_min); + a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2)); + t1 *= s_x[i]->moles * l_z * l_z / a; + t1 *= ll_SC; + s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC); + SC += t1; + } + } + return SC; + } } /* VP: Density Start */ /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_dens(void) +LDBLE Phreeqc::calc_dens(void) /* ---------------------------------------------------------------------- */ { - /* - * Calculates density based on the formulas and parameters from Millero, - * 2000. - * - * Millero, F.J. (2000) The equation of state of lakes. Aquatic geochemistry - * volume 6, pages 1-17 - */ - int i; - LDBLE M_T, /*rho_new,*/ gfw; - /* 2 options: original VP, assign the volumes of species with zero molar volume to their master species, - but this doubles counts of complexes with -Vm defined. And, cation-OH and H-anion - complexes are counted once. Also, must add H+ and OH-... */ - //class species *s_ptr; + /* + * Calculates density based on the formulas and parameters from Millero, + * 2000. + * + * Millero, F.J. (2000) The equation of state of lakes. Aquatic geochemistry + * volume 6, pages 1-17 + */ + int i; + LDBLE M_T, /*rho_new,*/ gfw; + /* 2 options: original VP, assign the volumes of species with zero molar + volume to their master species, but this doubles counts of complexes with + -Vm defined. And, cation-OH and H-anion complexes are counted once. Also, + must add H+ and OH-... */ + // class species *s_ptr; - //V_solutes = M_T = 0.0; - //for (i = 0; i < count_species_list; i++) - //{ - // if (species_list[i].s->type != AQ && species_list[i].s->type != HPLUS) - // continue; + // V_solutes = M_T = 0.0; + // for (i = 0; i < count_species_list; i++) + //{ + // if (species_list[i].s->type != AQ && species_list[i].s->type != HPLUS) + // continue; - // //if (species_list[i].master_s->secondary != NULL) - // // gfw = species_list[i].master_s->secondary->gfw; - // //else - // // gfw = species_list[i].master_s->primary->gfw; + // //if (species_list[i].master_s->secondary != NULL) + // // gfw = species_list[i].master_s->secondary->gfw; + // //else + // // gfw = species_list[i].master_s->primary->gfw; - // /* OH-... */ - // if (!strcmp(species_list[i].s->name, "OH-")) - // s_ptr = s_search("OH-"); - // else if (species_list[i].s->logk[vm_tc] == 0) - // { - // s_ptr = species_list[i].master_s; - // if (s_ptr->secondary) - // gfw = s_ptr->secondary->gfw; - // else - // gfw = s_ptr->primary->gfw; - // } - // else - // { - // s_ptr = species_list[i].s; - // compute_gfw(species_list[i].s->name, &gfw); - // } + // /* OH-... */ + // if (!strcmp(species_list[i].s->name, "OH-")) + // s_ptr = s_search("OH-"); + // else if (species_list[i].s->logk[vm_tc] == 0) + // { + // s_ptr = species_list[i].master_s; + // if (s_ptr->secondary) + // gfw = s_ptr->secondary->gfw; + // else + // gfw = s_ptr->primary->gfw; + // } + // else + // { + // s_ptr = species_list[i].s; + // compute_gfw(species_list[i].s->name, &gfw); + // } - // /* Special case: CO3-2 species */ - // if (strcmp(s_ptr->name, "CO3-2") == 0) - // { - // if (strstr(species_list[i].s->name, "HCO3") != NULL) - // { - // s_ptr = s_search("HCO3-"); - // } else if (strstr(species_list[i].s->name, "CO3") != NULL) - // { - // compute_gfw("CO3-2", &gfw); - // } - // } - // if (!gfw || !strcmp(species_list[i].s->name, "CO2")) /* CO2, H+ and OH- */ - // compute_gfw(species_list[i].s->name, &gfw); + // /* Special case: CO3-2 species */ + // if (strcmp(s_ptr->name, "CO3-2") == 0) + // { + // if (strstr(species_list[i].s->name, "HCO3") != NULL) + // { + // s_ptr = s_search("HCO3-"); + // } else if (strstr(species_list[i].s->name, "CO3") != NULL) + // { + // compute_gfw("CO3-2", &gfw); + // } + // } + // if (!gfw || !strcmp(species_list[i].s->name, "CO2")) /* CO2, H+ and OH- + //*/ compute_gfw(species_list[i].s->name, &gfw); - // M_T += (species_list[i].s->moles * gfw); - // V_solutes += species_list[i].s->moles * s_ptr->logk[vm_tc]; - //} + // M_T += (species_list[i].s->moles * gfw); + // V_solutes += species_list[i].s->moles * s_ptr->logk[vm_tc]; + //} - /* 2nd option, use species_x, vm = 0 for complexes with undefined volume... */ - V_solutes = M_T = 0.0; - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; + /* 2nd option, use species_x, vm = 0 for complexes with undefined volume... */ + V_solutes = M_T = 0.0; + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) + continue; - //compute_gfw(s_x[i]->name, &gfw); - gfw = s_x[i]->gfw; - M_T += s_x[i]->moles * gfw; - V_solutes += s_x[i]->moles * s_x[i]->logk[vm_tc]; - } - /* If pure water then return rho_0 */ - density_x = rho_0; - if (M_T > 0.0) - { - density_x = rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3); - } - solution_mass_x = 1e-3*(M_T + s_h2o->moles * s_h2o->gfw); - solution_volume_x = solution_mass_x / density_x; - return density_x; - //M_T /= 1e3; - //solution_mass = mass_water_aq_x + M_T; - //V_solutes = M_T - rho_0 * V_solutes / 1e3; + // compute_gfw(s_x[i]->name, &gfw); + gfw = s_x[i]->gfw; + M_T += s_x[i]->moles * gfw; + V_solutes += s_x[i]->moles * s_x[i]->logk[vm_tc]; + } + /* If pure water then return rho_0 */ + density_x = rho_0; + if (M_T > 0.0) { + density_x = rho_0 * (1e3 + M_T / mass_water_aq_x) / + (rho_0 * V_solutes / mass_water_aq_x + 1e3); + } + solution_mass_x = 1e-3 * (M_T + s_h2o->moles * s_h2o->gfw); + solution_volume_x = solution_mass_x / density_x; + return density_x; + // M_T /= 1e3; + // solution_mass = mass_water_aq_x + M_T; + // V_solutes = M_T - rho_0 * V_solutes / 1e3; - //rho_new = halve(f_rho, 0.5, 2.0, 1e-7); - //if (!PHR_ISFINITE(rho_new) || rho_new > 1.99999) rho_new = 1.99999; + // rho_new = halve(f_rho, 0.5, 2.0, 1e-7); + // if (!PHR_ISFINITE(rho_new) || rho_new > 1.99999) rho_new = 1.99999; - //return rho_new; + // return rho_new; } /* VP: Density End */ /* DP: Function for interval halving */ #ifdef NOT_USED -LDBLE Phreeqc:: -f_rho(LDBLE rho_old, void* cookie) +LDBLE Phreeqc::f_rho(LDBLE rho_old, void *cookie) /* ---------------------------------------------------------------------- */ { - LDBLE rho = 1.0; - Phreeqc* pThis; + LDBLE rho = 1.0; + Phreeqc *pThis; - pThis = (Phreeqc*)cookie; + pThis = (Phreeqc *)cookie; - pThis->solution_volume = pThis->solution_mass / rho_old; - if (pThis->solution_volume != 0) - { - rho = pThis->V_solutes / pThis->solution_volume; - } - rho = rho + pThis->rho_0; - return (rho - rho_old); + pThis->solution_volume = pThis->solution_mass / rho_old; + if (pThis->solution_volume != 0) { + rho = pThis->V_solutes / pThis->solution_volume; + } + rho = rho + pThis->rho_0; + return (rho - rho_old); } #endif #ifdef original /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_solution_volume(void) +LDBLE Phreeqc::calc_solution_volume(void) /* ---------------------------------------------------------------------- */ { - /* - * Calculates solution volume based on sum of mass of element plus density - */ - LDBLE total_mass = 0; - LDBLE gfw; - //compute_gfw("H", &gfw); - gfw = s_hplus->primary->gfw; - total_mass = total_h_x * gfw; - //compute_gfw("O", &gfw); - gfw = s_h2o->primary->gfw; - total_mass += total_o_x * gfw; + /* + * Calculates solution volume based on sum of mass of element plus density + */ + LDBLE total_mass = 0; + LDBLE gfw; + // compute_gfw("H", &gfw); + gfw = s_hplus->primary->gfw; + total_mass = total_h_x * gfw; + // compute_gfw("O", &gfw); + gfw = s_h2o->primary->gfw; + total_mass += total_o_x * gfw; - for (int i = 0; i < (int)master.size(); i++) - { - if (master[i]->s->type != AQ) continue; - class master* master_ptr = master[i]; - if (master_ptr->primary == TRUE && strcmp(master_ptr->elt->name, "Alkalinity")) - { - total_mass += master_ptr->total_primary * master_ptr->elt->gfw; - } - } - LDBLE rho = calc_dens(); - LDBLE vol = 1e-3 * total_mass / rho; - return (vol); + for (int i = 0; i < (int)master.size(); i++) { + if (master[i]->s->type != AQ) + continue; + class master *master_ptr = master[i]; + if (master_ptr->primary == TRUE && + strcmp(master_ptr->elt->name, "Alkalinity")) { + total_mass += master_ptr->total_primary * master_ptr->elt->gfw; + } + } + LDBLE rho = calc_dens(); + LDBLE vol = 1e-3 * total_mass / rho; + return (vol); } #endif /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_solution_volume(void) +LDBLE Phreeqc::calc_solution_volume(void) /* ---------------------------------------------------------------------- */ { - /* - * Calculates solution volume based on sum of mass of element plus density - */ - LDBLE rho = calc_dens(); - LDBLE vol = solution_volume_x; - return (vol); + /* + * Calculates solution volume based on sum of mass of element plus density + */ + LDBLE rho = calc_dens(); + LDBLE vol = solution_volume_x; + return (vol); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_logk_n(const char* name) +LDBLE Phreeqc::calc_logk_n(const char *name) /* ---------------------------------------------------------------------- */ { - char token[MAX_LENGTH]; - int i; - LDBLE lk; - class logk* logk_ptr; - LDBLE l_logk[MAX_LOG_K_INDICES]; - class name_coef add_logk; - std::vector add_logk_v; + char token[MAX_LENGTH]; + int i; + LDBLE lk; + class logk *logk_ptr; + LDBLE l_logk[MAX_LOG_K_INDICES]; + class name_coef add_logk; + std::vector add_logk_v; - for (i = 0; i < MAX_LOG_K_INDICES; i++) - { - l_logk[i] = 0.0; - } - Utilities::strcpy_safe(token, MAX_LENGTH, name); - logk_ptr = logk_search(token); - if (logk_ptr != NULL) - { - add_logk.name = token; - add_logk.coef = 1.0; - add_logk_v.push_back(add_logk); - add_other_logk(l_logk, add_logk_v); - lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM); - return (lk); - } - return (-999.99); + for (i = 0; i < MAX_LOG_K_INDICES; i++) { + l_logk[i] = 0.0; + } + Utilities::strcpy_safe(token, MAX_LENGTH, name); + logk_ptr = logk_search(token); + if (logk_ptr != NULL) { + add_logk.name = token; + add_logk.coef = 1.0; + add_logk_v.push_back(add_logk); + add_other_logk(l_logk, add_logk_v); + lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM); + return (lk); + } + return (-999.99); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_logk_p(const char* name) +LDBLE Phreeqc::calc_logk_p(const char *name) /* ---------------------------------------------------------------------- */ { - int i, j; - char token[MAX_LENGTH]; - class phase* phase_ptr; - LDBLE lk = -999.9; - LDBLE l_logk[MAX_LOG_K_INDICES]; + int i, j; + char token[MAX_LENGTH]; + class phase *phase_ptr; + LDBLE lk = -999.9; + LDBLE l_logk[MAX_LOG_K_INDICES]; - Utilities::strcpy_safe(token, MAX_LENGTH, name); - phase_ptr = phase_bsearch(token, &j, FALSE); + Utilities::strcpy_safe(token, MAX_LENGTH, name); + phase_ptr = phase_bsearch(token, &j, FALSE); - if (phase_ptr != NULL) - { - CReaction* reaction_ptr; - if (phase_ptr->replaced) - reaction_ptr = &phase_ptr->rxn_s; - else - reaction_ptr = &phase_ptr->rxn; - /* - * Print saturation index - */ - reaction_ptr->logk[delta_v] = calc_delta_v(*reaction_ptr, true) - - phase_ptr->logk[vm0]; - if (reaction_ptr->logk[delta_v]) - mu_terms_in_logk = true; - for (i = 0; i < MAX_LOG_K_INDICES; i++) - { - l_logk[i] = 0.0; - } - //lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM); - select_log_k_expression(reaction_ptr->logk, l_logk); - add_other_logk(l_logk, phase_ptr->add_logk); - lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM); - } - return (lk); + if (phase_ptr != NULL) { + CReaction *reaction_ptr; + if (phase_ptr->replaced) + reaction_ptr = &phase_ptr->rxn_s; + else + reaction_ptr = &phase_ptr->rxn; + /* + * Print saturation index + */ + reaction_ptr->logk[delta_v] = + calc_delta_v(*reaction_ptr, true) - phase_ptr->logk[vm0]; + if (reaction_ptr->logk[delta_v]) + mu_terms_in_logk = true; + for (i = 0; i < MAX_LOG_K_INDICES; i++) { + l_logk[i] = 0.0; + } + // lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM); + select_log_k_expression(reaction_ptr->logk, l_logk); + add_other_logk(l_logk, phase_ptr->add_logk); + lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM); + } + return (lk); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_logk_s(const char* name) +LDBLE Phreeqc::calc_logk_s(const char *name) /* ---------------------------------------------------------------------- */ { - int i; - char token[MAX_LENGTH]; - class species* s_ptr; - LDBLE lk, l_logk[MAX_LOG_K_INDICES]; + int i; + char token[MAX_LENGTH]; + class species *s_ptr; + LDBLE lk, l_logk[MAX_LOG_K_INDICES]; - Utilities::strcpy_safe(token, MAX_LENGTH, name); - s_ptr = s_search(token); - if (s_ptr != NULL) - { - //if (s_ptr->logk[vm_tc]) - /* calculate delta_v for the reaction... */ - s_ptr->logk[delta_v] = calc_delta_v(*&s_ptr->rxn, false); - for (i = 0; i < MAX_LOG_K_INDICES; i++) - { - l_logk[i] = 0.0; - } - select_log_k_expression(s_ptr->logk, l_logk); - mu_terms_in_logk = true; - add_other_logk(l_logk, s_ptr->add_logk); - lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM); - return (lk); - } - return (-999.99); + Utilities::strcpy_safe(token, MAX_LENGTH, name); + s_ptr = s_search(token); + if (s_ptr != NULL) { + // if (s_ptr->logk[vm_tc]) + /* calculate delta_v for the reaction... */ + s_ptr->logk[delta_v] = calc_delta_v(*&s_ptr->rxn, false); + for (i = 0; i < MAX_LOG_K_INDICES; i++) { + l_logk[i] = 0.0; + } + select_log_k_expression(s_ptr->logk, l_logk); + mu_terms_in_logk = true; + add_other_logk(l_logk, s_ptr->add_logk); + lk = k_calc(l_logk, tk_x, patm_x * PASCAL_PER_ATM); + return (lk); + } + return (-999.99); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -dh_a0(const char* name) +LDBLE Phreeqc::dh_a0(const char *name) /* ---------------------------------------------------------------------- */ { - char token[MAX_LENGTH]; - class species* s_ptr; - double a = -999.99; + char token[MAX_LENGTH]; + class species *s_ptr; + double a = -999.99; - Utilities::strcpy_safe(token, MAX_LENGTH, name); - s_ptr = s_search(token); - if (s_ptr != NULL) - { - a = s_ptr->dha; - } - return (a); + Utilities::strcpy_safe(token, MAX_LENGTH, name); + s_ptr = s_search(token); + if (s_ptr != NULL) { + a = s_ptr->dha; + } + return (a); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -dh_bdot(const char* name) +LDBLE Phreeqc::dh_bdot(const char *name) /* ---------------------------------------------------------------------- */ { - char token[MAX_LENGTH]; - class species* s_ptr; - double b = -999.99; - if (llnl_temp.size() > 0) - { - b = bdot_llnl; - } - else - { - Utilities::strcpy_safe(token, MAX_LENGTH, name); - s_ptr = s_search(token); - if (s_ptr != NULL) - { - b = s_ptr->dhb; - } - } - return (b); + char token[MAX_LENGTH]; + class species *s_ptr; + double b = -999.99; + if (llnl_temp.size() > 0) { + b = bdot_llnl; + } else { + Utilities::strcpy_safe(token, MAX_LENGTH, name); + s_ptr = s_search(token); + if (s_ptr != NULL) { + b = s_ptr->dhb; + } + } + return (b); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_deltah_p(const char* name) +LDBLE Phreeqc::calc_deltah_p(const char *name) /* ---------------------------------------------------------------------- */ { - int i, j; - char token[MAX_LENGTH]; - class phase* phase_ptr; - LDBLE lkm, lkp; - LDBLE l_logk[MAX_LOG_K_INDICES]; - double dh = -999.99; - Utilities::strcpy_safe(token, MAX_LENGTH, name); - phase_ptr = phase_bsearch(token, &j, FALSE); + int i, j; + char token[MAX_LENGTH]; + class phase *phase_ptr; + LDBLE lkm, lkp; + LDBLE l_logk[MAX_LOG_K_INDICES]; + double dh = -999.99; + Utilities::strcpy_safe(token, MAX_LENGTH, name); + phase_ptr = phase_bsearch(token, &j, FALSE); - if (phase_ptr != NULL) - { - CReaction* reaction_ptr; - if (phase_ptr->replaced) - reaction_ptr = &phase_ptr->rxn_s; - else - reaction_ptr = &phase_ptr->rxn; - /* - * Print saturation index - */ - reaction_ptr->logk[delta_v] = calc_delta_v(*reaction_ptr, true) - - phase_ptr->logk[vm0]; - if (reaction_ptr->logk[delta_v]) - mu_terms_in_logk = true; - for (i = 0; i < MAX_LOG_K_INDICES; i++) - { - l_logk[i] = 0.0; - } - //lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM); - select_log_k_expression(reaction_ptr->logk, l_logk); - add_other_logk(l_logk, phase_ptr->add_logk); - lkm = k_calc(l_logk, tk_x - 1.0, patm_x * PASCAL_PER_ATM); - lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM); - dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x, 2.0); - } - return (dh); + if (phase_ptr != NULL) { + CReaction *reaction_ptr; + if (phase_ptr->replaced) + reaction_ptr = &phase_ptr->rxn_s; + else + reaction_ptr = &phase_ptr->rxn; + /* + * Print saturation index + */ + reaction_ptr->logk[delta_v] = + calc_delta_v(*reaction_ptr, true) - phase_ptr->logk[vm0]; + if (reaction_ptr->logk[delta_v]) + mu_terms_in_logk = true; + for (i = 0; i < MAX_LOG_K_INDICES; i++) { + l_logk[i] = 0.0; + } + // lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM); + select_log_k_expression(reaction_ptr->logk, l_logk); + add_other_logk(l_logk, phase_ptr->add_logk); + lkm = k_calc(l_logk, tk_x - 1.0, patm_x * PASCAL_PER_ATM); + lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM); + dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x, 2.0); + } + return (dh); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_deltah_s(const char* name) +LDBLE Phreeqc::calc_deltah_s(const char *name) /* ---------------------------------------------------------------------- */ { - int i; - char token[MAX_LENGTH]; - class species* s_ptr; - LDBLE lkm, lkp, l_logk[MAX_LOG_K_INDICES]; - double dh = -999.99; - Utilities::strcpy_safe(token, MAX_LENGTH, name); - s_ptr = s_search(token); - if (s_ptr != NULL) - { - /* calculate delta_v for the reaction... */ - s_ptr->logk[delta_v] = calc_delta_v(*&s_ptr->rxn, false); - for (i = 0; i < MAX_LOG_K_INDICES; i++) - { - l_logk[i] = 0.0; - } - select_log_k_expression(s_ptr->logk, l_logk); - mu_terms_in_logk = true; - add_other_logk(l_logk, s_ptr->add_logk); - lkm = k_calc(l_logk, tk_x - 1.0, patm_x * PASCAL_PER_ATM); - lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM); - dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x, 2.0); - return (dh); - } - return (0.0); + int i; + char token[MAX_LENGTH]; + class species *s_ptr; + LDBLE lkm, lkp, l_logk[MAX_LOG_K_INDICES]; + double dh = -999.99; + Utilities::strcpy_safe(token, MAX_LENGTH, name); + s_ptr = s_search(token); + if (s_ptr != NULL) { + /* calculate delta_v for the reaction... */ + s_ptr->logk[delta_v] = calc_delta_v(*&s_ptr->rxn, false); + for (i = 0; i < MAX_LOG_K_INDICES; i++) { + l_logk[i] = 0.0; + } + select_log_k_expression(s_ptr->logk, l_logk); + mu_terms_in_logk = true; + add_other_logk(l_logk, s_ptr->add_logk); + lkm = k_calc(l_logk, tk_x - 1.0, patm_x * PASCAL_PER_ATM); + lkp = k_calc(l_logk, tk_x + 1.0, patm_x * PASCAL_PER_ATM); + dh = (lkp - lkm) / 2.0 * LOG_10 * R_KJ_DEG_MOL * pow(tk_x, 2.0); + return (dh); + } + return (0.0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_surface_charge(const char* surface_name) +LDBLE Phreeqc::calc_surface_charge(const char *surface_name) /* ---------------------------------------------------------------------- */ { - char token[MAX_LENGTH], token1[MAX_LENGTH]; - const char* cptr; - int i, j, k; - LDBLE charge; - class rxn_token_temp* token_ptr; - class master* master_ptr; - /* - * Go through species, sum charge - */ - charge = 0; - for (k = 0; k < (int)this->s_x.size(); k++) - { - if (s_x[k]->type != SURF) - continue; - /* - * Match surface_name - */ - count_trxn = 0; - trxn_add(s_x[k]->rxn_s, 1.0, false); /* rxn_s is set in tidy_model */ - for (i = 1; i < count_trxn; i++) - { - token_ptr = &(trxn.token[i]); - if (token_ptr->s->type != SURF) - continue; - master_ptr = trxn.token[i].s->primary; - Utilities::strcpy_safe(token, MAX_LENGTH, master_ptr->elt->name); - replace("_", " ", token); - cptr = token; - copy_token(token1, &cptr, &j); - if (strcmp(surface_name, token1) == 0) - { - charge += s_x[k]->moles * s_x[k]->z; - } - } - } - return (charge); + char token[MAX_LENGTH], token1[MAX_LENGTH]; + const char *cptr; + int i, j, k; + LDBLE charge; + class rxn_token_temp *token_ptr; + class master *master_ptr; + /* + * Go through species, sum charge + */ + charge = 0; + for (k = 0; k < (int)this->s_x.size(); k++) { + if (s_x[k]->type != SURF) + continue; + /* + * Match surface_name + */ + count_trxn = 0; + trxn_add(s_x[k]->rxn_s, 1.0, false); /* rxn_s is set in tidy_model */ + for (i = 1; i < count_trxn; i++) { + token_ptr = &(trxn.token[i]); + if (token_ptr->s->type != SURF) + continue; + master_ptr = trxn.token[i].s->primary; + Utilities::strcpy_safe(token, MAX_LENGTH, master_ptr->elt->name); + replace("_", " ", token); + cptr = token; + copy_token(token1, &cptr, &j); + if (strcmp(surface_name, token1) == 0) { + charge += s_x[k]->moles * s_x[k]->z; + } + } + } + return (charge); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -diff_layer_total(const char* total_name, const char* surface_name) +LDBLE Phreeqc::diff_layer_total(const char *total_name, + const char *surface_name) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in DDL layer - */ - cxxSurfaceCharge* surface_charge_ptr1; - std::string name, token, surface_name_local; - class master* master_ptr; + /* + * Provides total moles in DDL layer + */ + cxxSurfaceCharge *surface_charge_ptr1; + std::string name, token, surface_name_local; + class master *master_ptr; - LDBLE mass_water_surface; - LDBLE molality, moles_excess, moles_surface, charge; + LDBLE mass_water_surface; + LDBLE molality, moles_excess, moles_surface, charge; - if (use.Get_surface_ptr() == NULL || (dl_type_x == cxxSurface::NO_DL && - strcmp_nocase("psi", total_name) != 0 && - strcmp_nocase("psi1", total_name) != 0 && - strcmp_nocase("psi2", total_name) != 0 && - strcmp_nocase("charge", total_name) != 0 - && strcmp_nocase("charge1", - total_name) != 0 - && strcmp_nocase("charge2", - total_name) != 0 - && strcmp_nocase("sigma", - total_name) != 0 - && strcmp_nocase("sigma1", - total_name) != 0 - && strcmp_nocase("sigma2", - total_name) != 0)) - return (0); + if (use.Get_surface_ptr() == NULL || + (dl_type_x == cxxSurface::NO_DL && + strcmp_nocase("psi", total_name) != 0 && + strcmp_nocase("psi1", total_name) != 0 && + strcmp_nocase("psi2", total_name) != 0 && + strcmp_nocase("charge", total_name) != 0 && + strcmp_nocase("charge1", total_name) != 0 && + strcmp_nocase("charge2", total_name) != 0 && + strcmp_nocase("sigma", total_name) != 0 && + strcmp_nocase("sigma1", total_name) != 0 && + strcmp_nocase("sigma2", total_name) != 0)) + return (0); - /* - * Find surface... - */ - int j; - for (j = 0; j < count_unknowns; j++) - { - if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) - { - if (x[j]->type != SURFACE_CB) - continue; - name = x[j]->master[0]->elt->name; - Utilities::replace("_psi", "", name); - } - else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - if (x[j]->type != SURFACE_CB) - continue; - name = x[j]->master[0]->elt->name; - Utilities::replace("_psi", "", name); - } - else - { - if (x[j]->type != SURFACE) - continue; - token = x[j]->master[0]->elt->name; - Utilities::replace("_", " ", token); - std::string::iterator b = token.begin(); - std::string::iterator e = token.end(); - CParser::copy_token(name, b, e); - } - if (surface_name != NULL) - { - if (strcmp(name.c_str(), surface_name) == 0) - break; - } - else - { - break; - } - } - if (j >= count_unknowns) - return (0); - surface_name_local = name; - /* - * Psi, charge, sigma - */ - if (strcmp_nocase("psi", total_name) == 0) - { - if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) - { - return ((LDBLE)(x[j]->master[0]->s->la * 2 * R_KJ_DEG_MOL * - tk_x * LOG_10 / F_KJ_V_EQ)); - } - else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - master_ptr = surface_get_psi_master(surface_name, SURF_PSI); - if (master_ptr != NULL) - { - return ((LDBLE) - (-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 / - F_KJ_V_EQ)); - } - else - { - return (0.0); - } - } - else - { - return (0); - } - } - else if (strcmp_nocase("psi1", total_name) == 0) - { - master_ptr = surface_get_psi_master(surface_name, SURF_PSI1); - if (master_ptr != NULL) - { - return ((LDBLE) - (-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 / - F_KJ_V_EQ)); - } - else - { - return (0.0); - } - } - else if (strcmp_nocase("psi2", total_name) == 0) - { - master_ptr = surface_get_psi_master(surface_name, SURF_PSI2); - if (master_ptr != NULL) - { - return ((LDBLE) - (-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 / - F_KJ_V_EQ)); - } - else - { - return (0.0); - } - } - else if (strcmp_nocase("charge", total_name) == 0) - { - if ((use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) && dl_type_x == cxxSurface::NO_DL) - { - return ((LDBLE)(x[j]->f)); - } - else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - return ((charge_ptr->Get_sigma0() * - (charge_ptr->Get_specific_area() * - charge_ptr->Get_grams()) / F_C_MOL)); - } - else - { - return (calc_surface_charge(surface_name_local.c_str())); - } - } - else if (strcmp_nocase("charge1", total_name) == 0) - { - if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - return ((charge_ptr->Get_sigma1() * - (charge_ptr->Get_specific_area() * - charge_ptr->Get_grams()) / F_C_MOL)); - } - else - { - return (0); - } - } - else if (strcmp_nocase("charge2", total_name) == 0) - { - if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - return ((charge_ptr->Get_sigma2() * - (charge_ptr->Get_specific_area() * - charge_ptr->Get_grams()) / F_C_MOL)); - } - else - { - return (0); - } - } - else if (strcmp_nocase("sigma", total_name) == 0) - { - if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - if (dl_type_x != cxxSurface::NO_DL) - { - charge = calc_surface_charge(surface_name_local.c_str()); - } - else - { - charge = x[j]->f; - } - if ((charge_ptr->Get_specific_area() * - charge_ptr->Get_grams()) > 0) - { - return ((charge * F_C_MOL / - (charge_ptr->Get_specific_area() * - charge_ptr->Get_grams()))); - } - else - { - return (0); - } - } - else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - return ((LDBLE)(charge_ptr->Get_sigma0())); - } - else - { - return (0); - } - } - else if (strcmp_nocase("sigma1", total_name) == 0) - { - if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - return ((LDBLE)(charge_ptr->Get_sigma1())); - } - else - { - return (0); - } - } - else if (strcmp_nocase("sigma2", total_name) == 0) - { - if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - return ((LDBLE)(charge_ptr->Get_sigma2())); - } - else - { - return (0); - } - } - else if (strcmp_nocase("water", total_name) == 0) - { - if (dl_type_x != cxxSurface::NO_DL) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - return (charge_ptr->Get_mass_water()); - } - else - { - return (0); - } - } - else if (strcmp_nocase("viscos_ddl", total_name) == 0) - { - if (dl_type_x != cxxSurface::NO_DL) - { - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - if (charge_ptr->Get_mass_water() > 0) - { - cxxSurface * surf_ptr = use.Get_surface_ptr(); - if (surf_ptr->Get_calc_viscosity()) - { - viscosity(surf_ptr); - viscosity(nullptr); - return charge_ptr->Get_DDL_viscosity(); - } - else - return charge_ptr->Get_DDL_viscosity() * viscos; - } - } - else - { - return (0); - } - } - /* - * find total moles of each element in diffuse layer... - */ - surface_charge_ptr1 = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); - if (surface_charge_ptr1) - { - mass_water_surface = surface_charge_ptr1->Get_mass_water(); - count_elts = 0; - paren_count = 0; - for (j = 0; j < (int)this->s_x.size(); j++) - { - if (s_x[j]->type > HPLUS) - continue; - molality = under(s_x[j]->lm); - LDBLE g = surface_charge_ptr1->Get_g_map()[s_x[j]->z].Get_g(); + /* + * Find surface... + */ + int j; + for (j = 0; j < count_unknowns; j++) { + if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || + use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) { + if (x[j]->type != SURFACE_CB) + continue; + name = x[j]->master[0]->elt->name; + Utilities::replace("_psi", "", name); + } else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + if (x[j]->type != SURFACE_CB) + continue; + name = x[j]->master[0]->elt->name; + Utilities::replace("_psi", "", name); + } else { + if (x[j]->type != SURFACE) + continue; + token = x[j]->master[0]->elt->name; + Utilities::replace("_", " ", token); + std::string::iterator b = token.begin(); + std::string::iterator e = token.end(); + CParser::copy_token(name, b, e); + } + if (surface_name != NULL) { + if (strcmp(name.c_str(), surface_name) == 0) + break; + } else { + break; + } + } + if (j >= count_unknowns) + return (0); + surface_name_local = name; + /* + * Psi, charge, sigma + */ + if (strcmp_nocase("psi", total_name) == 0) { + if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || + use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) { + return ((LDBLE)(x[j]->master[0]->s->la * 2 * R_KJ_DEG_MOL * tk_x * + LOG_10 / F_KJ_V_EQ)); + } else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + master_ptr = surface_get_psi_master(surface_name, SURF_PSI); + if (master_ptr != NULL) { + return ((LDBLE)(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 / + F_KJ_V_EQ)); + } else { + return (0.0); + } + } else { + return (0); + } + } else if (strcmp_nocase("psi1", total_name) == 0) { + master_ptr = surface_get_psi_master(surface_name, SURF_PSI1); + if (master_ptr != NULL) { + return ((LDBLE)(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 / + F_KJ_V_EQ)); + } else { + return (0.0); + } + } else if (strcmp_nocase("psi2", total_name) == 0) { + master_ptr = surface_get_psi_master(surface_name, SURF_PSI2); + if (master_ptr != NULL) { + return ((LDBLE)(-master_ptr->s->la * R_KJ_DEG_MOL * tk_x * LOG_10 / + F_KJ_V_EQ)); + } else { + return (0.0); + } + } else if (strcmp_nocase("charge", total_name) == 0) { + if ((use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || + use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) && + dl_type_x == cxxSurface::NO_DL) { + return ((LDBLE)(x[j]->f)); + } else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + return ((charge_ptr->Get_sigma0() * + (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / + F_C_MOL)); + } else { + return (calc_surface_charge(surface_name_local.c_str())); + } + } else if (strcmp_nocase("charge1", total_name) == 0) { + if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + return ((charge_ptr->Get_sigma1() * + (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / + F_C_MOL)); + } else { + return (0); + } + } else if (strcmp_nocase("charge2", total_name) == 0) { + if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + return ((charge_ptr->Get_sigma2() * + (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / + F_C_MOL)); + } else { + return (0); + } + } else if (strcmp_nocase("sigma", total_name) == 0) { + if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || + use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + if (dl_type_x != cxxSurface::NO_DL) { + charge = calc_surface_charge(surface_name_local.c_str()); + } else { + charge = x[j]->f; + } + if ((charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) > 0) { + return ((charge * F_C_MOL / + (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()))); + } else { + return (0); + } + } else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + return ((LDBLE)(charge_ptr->Get_sigma0())); + } else { + return (0); + } + } else if (strcmp_nocase("sigma1", total_name) == 0) { + if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + return ((LDBLE)(charge_ptr->Get_sigma1())); + } else { + return (0); + } + } else if (strcmp_nocase("sigma2", total_name) == 0) { + if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + return ((LDBLE)(charge_ptr->Get_sigma2())); + } else { + return (0); + } + } else if (strcmp_nocase("water", total_name) == 0) { + if (dl_type_x != cxxSurface::NO_DL) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + return (charge_ptr->Get_mass_water()); + } else { + return (0); + } + } else if (strcmp_nocase("viscos_ddl", total_name) == 0) { + if (dl_type_x != cxxSurface::NO_DL) { + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + if (charge_ptr->Get_mass_water() > 0) { + cxxSurface *surf_ptr = use.Get_surface_ptr(); + if (surf_ptr->Get_calc_viscosity()) { + viscosity(surf_ptr); + viscosity(nullptr); + return charge_ptr->Get_DDL_viscosity(); + } else + return charge_ptr->Get_DDL_viscosity() * viscos; + } + } else { + return (0); + } + } + /* + * find total moles of each element in diffuse layer... + */ + surface_charge_ptr1 = + use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + if (surface_charge_ptr1) { + mass_water_surface = surface_charge_ptr1->Get_mass_water(); + count_elts = 0; + paren_count = 0; + for (j = 0; j < (int)this->s_x.size(); j++) { + if (s_x[j]->type > HPLUS) + continue; + molality = under(s_x[j]->lm); + LDBLE g = surface_charge_ptr1->Get_g_map()[s_x[j]->z].Get_g(); - moles_excess = mass_water_aq_x * molality * (g * s_x[j]->erm_ddl + - mass_water_surface / - mass_water_aq_x * (s_x[j]->erm_ddl - 1)); - moles_surface = mass_water_surface * molality + moles_excess; - /* - * Accumulate elements in diffuse layer - */ - add_elt_list(s_x[j]->next_elt, moles_surface); - } - elt_list_combine(); - /* - * Return totals - */ - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - return ((LDBLE)elt_list[j].coef); - } - } - } - return (0); + moles_excess = + mass_water_aq_x * molality * + (g * s_x[j]->erm_ddl + + mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - 1)); + moles_surface = mass_water_surface * molality + moles_excess; + /* + * Accumulate elements in diffuse layer + */ + add_elt_list(s_x[j]->next_elt, moles_surface); + } + elt_list_combine(); + /* + * Return totals + */ + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + return ((LDBLE)elt_list[j].coef); + } + } + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_t_sc(const char* name) +LDBLE Phreeqc::calc_t_sc(const char *name) /* ---------------------------------------------------------------------- */ { - char token[MAX_LENGTH]; - class species* s_ptr; + char token[MAX_LENGTH]; + class species *s_ptr; - Utilities::strcpy_safe(token, MAX_LENGTH, name); - s_ptr = s_search(token); - if (s_ptr != NULL && s_ptr->in) - { - if (!s_ptr->z) - return (0); - calc_SC(); - if (!SC) - return (0); - LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); - return (t / SC); - } - return (0); + Utilities::strcpy_safe(token, MAX_LENGTH, name); + s_ptr = s_search(token); + if (s_ptr != NULL && s_ptr->in) { + if (!s_ptr->z) + return (0); + calc_SC(); + if (!SC) + return (0); + LDBLE t = + s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); + return (t / SC); + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_f_visc(const char* name) +LDBLE Phreeqc::calc_f_visc(const char *name) /* ---------------------------------------------------------------------- */ { - char token[MAX_LENGTH]; - class species* s_ptr; + char token[MAX_LENGTH]; + class species *s_ptr; - if (print_viscosity) - { - Utilities::strcpy_safe(token, MAX_LENGTH, name); - s_ptr = s_search(token); - if (s_ptr != NULL && s_ptr->in) - return s_ptr->dw_t_visc; - } - return 0; + if (print_viscosity) { + Utilities::strcpy_safe(token, MAX_LENGTH, name); + s_ptr = s_search(token); + if (s_ptr != NULL && s_ptr->in) + return s_ptr->dw_t_visc; + } + return 0; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -equi_phase(const char* phase_name) +LDBLE Phreeqc::equi_phase(const char *phase_name) /* ---------------------------------------------------------------------- */ { - int j; + int j; - if (use.Get_pp_assemblage_in() == FALSE || use.Get_pp_assemblage_ptr() == NULL) - return (0); - for (j = 0; j < count_unknowns; j++) - { - if (x[j]->type != PP) - continue; - if (strcmp_nocase(x[j]->pp_assemblage_comp_name, phase_name) == 0) - { - break; - } - } - /* - * Print pure phase assemblage data - */ - cxxPPassemblage* pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); - if (j == count_unknowns) - { - /* if not an unknown */ - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - if (strcmp_nocase - (it->second.Get_name().c_str(), phase_name) == 0) - { - return (it->second.Get_moles()); - } - } - } - else - { - /* if an unknown */ - if (x[j]->moles < 0.0) - x[j]->moles = 0.0; - return (x[j]->moles); - } - return (0); + if (use.Get_pp_assemblage_in() == FALSE || + use.Get_pp_assemblage_ptr() == NULL) + return (0); + for (j = 0; j < count_unknowns; j++) { + if (x[j]->type != PP) + continue; + if (strcmp_nocase(x[j]->pp_assemblage_comp_name, phase_name) == 0) { + break; + } + } + /* + * Print pure phase assemblage data + */ + cxxPPassemblage *pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); + if (j == count_unknowns) { + /* if not an unknown */ + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + if (strcmp_nocase(it->second.Get_name().c_str(), phase_name) == 0) { + return (it->second.Get_moles()); + } + } + } else { + /* if an unknown */ + if (x[j]->moles < 0.0) + x[j]->moles = 0.0; + return (x[j]->moles); + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -equi_phase_delta(const char* phase_name) +LDBLE Phreeqc::equi_phase_delta(const char *phase_name) /* ---------------------------------------------------------------------- */ { - int j; + int j; - if (use.Get_pp_assemblage_in() == FALSE || use.Get_pp_assemblage_ptr() == NULL) - return (0); - for (j = 0; j < count_unknowns; j++) - { - if (x[j]->type != PP) - continue; - if (strcmp_nocase(x[j]->pp_assemblage_comp_name, phase_name) == 0) - { - break; - } - } - /* - * Print pure phase assemblage data - */ - cxxPPassemblage* pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); - if (j == count_unknowns) - { - /* if not an unknown */ - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - if (strcmp_nocase - (it->second.Get_name().c_str(), phase_name) == 0) - { - cxxPPassemblageComp* comp_ptr = &(it->second); - if (state != TRANSPORT && state != PHAST) - { - //LDBLE moles = it->second.Get_moles(); - //LDBLE delta_moles = moles - comp_ptr->Get_moles() - - // comp_ptr->Get_delta(); - return(0); - } - else - { - LDBLE moles = it->second.Get_moles(); - LDBLE delta_moles = moles - comp_ptr->Get_initial_moles(); - return(delta_moles); - } - } - } - } - else - { - //cxxPPassemblageComp * comp_ptr = pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name); - cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[j]->pp_assemblage_comp_ptr; - if (state != TRANSPORT && state != PHAST) - { - LDBLE delta_moles = - x[j]->moles - comp_ptr->Get_moles() - - comp_ptr->Get_delta(); - return(delta_moles); - } - else - { - LDBLE delta_moles = - x[j]->moles - comp_ptr->Get_initial_moles(); - return(delta_moles); - } - } - return (0); + if (use.Get_pp_assemblage_in() == FALSE || + use.Get_pp_assemblage_ptr() == NULL) + return (0); + for (j = 0; j < count_unknowns; j++) { + if (x[j]->type != PP) + continue; + if (strcmp_nocase(x[j]->pp_assemblage_comp_name, phase_name) == 0) { + break; + } + } + /* + * Print pure phase assemblage data + */ + cxxPPassemblage *pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); + if (j == count_unknowns) { + /* if not an unknown */ + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + if (strcmp_nocase(it->second.Get_name().c_str(), phase_name) == 0) { + cxxPPassemblageComp *comp_ptr = &(it->second); + if (state != TRANSPORT && state != PHAST) { + // LDBLE moles = it->second.Get_moles(); + // LDBLE delta_moles = moles - comp_ptr->Get_moles() - + // comp_ptr->Get_delta(); + return (0); + } else { + LDBLE moles = it->second.Get_moles(); + LDBLE delta_moles = moles - comp_ptr->Get_initial_moles(); + return (delta_moles); + } + } + } + } else { + // cxxPPassemblageComp * comp_ptr = + // pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name); + cxxPPassemblageComp *comp_ptr = + (cxxPPassemblageComp *)x[j]->pp_assemblage_comp_ptr; + if (state != TRANSPORT && state != PHAST) { + LDBLE delta_moles = + x[j]->moles - comp_ptr->Get_moles() - comp_ptr->Get_delta(); + return (delta_moles); + } else { + LDBLE delta_moles = x[j]->moles - comp_ptr->Get_initial_moles(); + return (delta_moles); + } + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -equivalent_fraction(const char* name, LDBLE* eq, std::string& elt_name) +LDBLE Phreeqc::equivalent_fraction(const char *name, LDBLE *eq, + std::string &elt_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr = s_search(name); - *eq = 0; - elt_name.clear(); - LDBLE f = 0; - if (s_ptr != NULL && (s_ptr->type == EX || s_ptr->type == SURF)) - { - *eq = s_ptr->equiv; - const class elt_list* next_elt; - LDBLE tot = 0.0; - for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL; next_elt++) - { - if (next_elt->elt->master->s->type == SURF || - next_elt->elt->master->s->type == EX) - { - tot = total_mole(next_elt->elt->name); - elt_name = next_elt->elt->name; - } - } - if (s_ptr->in == TRUE && tot > 0.0) - { - f = s_ptr->moles * s_ptr->equiv / tot; - } - } - return f; + class species *s_ptr = s_search(name); + *eq = 0; + elt_name.clear(); + LDBLE f = 0; + if (s_ptr != NULL && (s_ptr->type == EX || s_ptr->type == SURF)) { + *eq = s_ptr->equiv; + const class elt_list *next_elt; + LDBLE tot = 0.0; + for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL; next_elt++) { + if (next_elt->elt->master->s->type == SURF || + next_elt->elt->master->s->type == EX) { + tot = total_mole(next_elt->elt->name); + elt_name = next_elt->elt->name; + } + } + if (s_ptr->in == TRUE && tot > 0.0) { + f = s_ptr->moles * s_ptr->equiv / tot; + } + } + return f; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -find_gas_comp(const char* gas_comp_name) +LDBLE Phreeqc::find_gas_comp(const char *gas_comp_name) /* ---------------------------------------------------------------------- */ { - int i; + int i; - if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL) - return (0); - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) - { - if (strcmp_nocase(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), gas_comp_name) == 0) - { - class phase* phase_ptr = phase_bsearch(gas_comp_name, &i, false); - if (phase_ptr) - { - return (phase_ptr->moles_x); - } - } - } - return (0); + if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL) + return (0); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { + if (strcmp_nocase( + gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), + gas_comp_name) == 0) { + class phase *phase_ptr = phase_bsearch(gas_comp_name, &i, false); + if (phase_ptr) { + return (phase_ptr->moles_x); + } + } + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -find_gas_p(void) +LDBLE Phreeqc::find_gas_p(void) /* ---------------------------------------------------------------------- */ { - if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL) - return (0); - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE) - { - if (gas_unknown == NULL) - return (0); - if (gas_unknown->moles < 1e-12) - return (0); - } - return (gas_phase_ptr->Get_total_p()); + if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL) + return (0); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE) { + if (gas_unknown == NULL) + return (0); + if (gas_unknown->moles < 1e-12) + return (0); + } + return (gas_phase_ptr->Get_total_p()); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -find_gas_vm(void) +LDBLE Phreeqc::find_gas_vm(void) /* ---------------------------------------------------------------------- */ { - if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL) - return (0); - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE) - { - if (gas_unknown == NULL) - return (0); - if (gas_unknown->moles < 1e-12) - return (0); - gas_phase_ptr->Set_total_moles(gas_unknown->moles); - gas_phase_ptr->Set_volume(gas_phase_ptr->Get_total_moles() * R_LITER_ATM * tk_x / - gas_phase_ptr->Get_total_p()); - if (gas_phase_ptr->Get_v_m() >= 0.01) - gas_phase_ptr->Set_volume(gas_phase_ptr->Get_v_m() * gas_unknown->moles); - } - return gas_phase_ptr->Get_volume() / gas_phase_ptr->Get_total_moles(); + if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL) + return (0); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE) { + if (gas_unknown == NULL) + return (0); + if (gas_unknown->moles < 1e-12) + return (0); + gas_phase_ptr->Set_total_moles(gas_unknown->moles); + gas_phase_ptr->Set_volume(gas_phase_ptr->Get_total_moles() * R_LITER_ATM * + tk_x / gas_phase_ptr->Get_total_p()); + if (gas_phase_ptr->Get_v_m() >= 0.01) + gas_phase_ptr->Set_volume(gas_phase_ptr->Get_v_m() * gas_unknown->moles); + } + return gas_phase_ptr->Get_volume() / gas_phase_ptr->Get_total_moles(); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -find_misc1(const char* ss_name) +LDBLE Phreeqc::find_misc1(const char *ss_name) /* ---------------------------------------------------------------------- */ { - if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL) - return (0.0); - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t j = 0; j < ss_ptrs.size(); j++) - { - cxxSS* ss_ptr = ss_ptrs[j]; - if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name) == 0) - { - if (ss_ptr->Get_miscibility()) - { - return (ss_ptr->Get_xb1()); - } - else - { - return (1.0); - } - } - } - return (0); + if (use.Get_ss_assemblage_in() == FALSE || + use.Get_ss_assemblage_ptr() == NULL) + return (0.0); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t j = 0; j < ss_ptrs.size(); j++) { + cxxSS *ss_ptr = ss_ptrs[j]; + if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name) == 0) { + if (ss_ptr->Get_miscibility()) { + return (ss_ptr->Get_xb1()); + } else { + return (1.0); + } + } + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -find_misc2(const char* ss_name) +LDBLE Phreeqc::find_misc2(const char *ss_name) /* ---------------------------------------------------------------------- */ { - if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL) - return (0.0); - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t j = 0; j < ss_ptrs.size(); j++) - { - cxxSS* ss_ptr = ss_ptrs[j]; - if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name) == 0) - { - if (ss_ptr->Get_miscibility()) - { - return (ss_ptr->Get_xb2()); - } - else - { - return (1.0); - } - } - } - return (0); + if (use.Get_ss_assemblage_in() == FALSE || + use.Get_ss_assemblage_ptr() == NULL) + return (0.0); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t j = 0; j < ss_ptrs.size(); j++) { + cxxSS *ss_ptr = ss_ptrs[j]; + if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name) == 0) { + if (ss_ptr->Get_miscibility()) { + return (ss_ptr->Get_xb2()); + } else { + return (1.0); + } + } + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -find_ss_comp(const char* ss_comp_name) +LDBLE Phreeqc::find_ss_comp(const char *ss_comp_name) /* ---------------------------------------------------------------------- */ { - if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL) - return (0); + if (use.Get_ss_assemblage_in() == FALSE || + use.Get_ss_assemblage_ptr() == NULL) + return (0); - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t j = 0; j < ss_ptrs.size(); j++) - { - cxxSS* ss_ptr = ss_ptrs[j]; - for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) - { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]); - if (strcmp_nocase(comp_ptr->Get_name().c_str(), ss_comp_name) == 0) - { - if (ss_ptr->Get_ss_in()) - { - return (comp_ptr->Get_moles()); - } - else - { - return (0.0); - } - } - } - } - return (0); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t j = 0; j < ss_ptrs.size(); j++) { + cxxSS *ss_ptr = ss_ptrs[j]; + for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + if (strcmp_nocase(comp_ptr->Get_name().c_str(), ss_comp_name) == 0) { + if (ss_ptr->Get_ss_in()) { + return (comp_ptr->Get_moles()); + } else { + return (0.0); + } + } + } + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -get_calculate_value(const char* name) +LDBLE Phreeqc::get_calculate_value(const char *name) /* ---------------------------------------------------------------------- */ /* * Gets value from a calclate_value structure @@ -1593,2740 +1402,2342 @@ get_calculate_value(const char* name) * return: LDBLE of value */ { - class calculate_value* calculate_value_ptr; - calculate_value_ptr = calculate_value_search(name); - if (calculate_value_ptr == NULL) - { - error_string = sformatf("CALC_VALUE Basic function, %s not found.", - name); - //error_msg(error_string, CONTINUE); - //input_error++; - warning_msg(error_string); - return (MISSING); - } - if (name == NULL) - { - error_string = sformatf( - "Definition for calculated value not found, %s", name); - input_error++; - error_msg(error_string, CONTINUE); - return (MISSING); - } + class calculate_value *calculate_value_ptr; + calculate_value_ptr = calculate_value_search(name); + if (calculate_value_ptr == NULL) { + error_string = sformatf("CALC_VALUE Basic function, %s not found.", name); + // error_msg(error_string, CONTINUE); + // input_error++; + warning_msg(error_string); + return (MISSING); + } + if (name == NULL) { + error_string = + sformatf("Definition for calculated value not found, %s", name); + input_error++; + error_msg(error_string, CONTINUE); + return (MISSING); + } - char l_command[] = "run"; - PBasic interp(this, this->phrq_io); - if (calculate_value_ptr->new_def == TRUE) - { - if (interp.basic_compile - (calculate_value_ptr->commands.c_str(), - &calculate_value_ptr->linebase, - &calculate_value_ptr->varbase, - &calculate_value_ptr->loopbase) != 0) - { - error_string = sformatf( - "Fatal Basic error in CALCULATE_VALUES %s.", - calculate_value_ptr->name); - error_msg(error_string, STOP); - } - calculate_value_ptr->new_def = FALSE; - } + char l_command[] = "run"; + PBasic interp(this, this->phrq_io); + if (calculate_value_ptr->new_def == TRUE) { + if (interp.basic_compile(calculate_value_ptr->commands.c_str(), + &calculate_value_ptr->linebase, + &calculate_value_ptr->varbase, + &calculate_value_ptr->loopbase) != 0) { + error_string = sformatf("Fatal Basic error in CALCULATE_VALUES %s.", + calculate_value_ptr->name); + error_msg(error_string, STOP); + } + calculate_value_ptr->new_def = FALSE; + } - if (interp.basic_run(l_command, - calculate_value_ptr->linebase, - calculate_value_ptr->varbase, - calculate_value_ptr->loopbase) != 0) - { - error_string = sformatf("Fatal Basic error in calculate_value %s.", - calculate_value_ptr->name); - error_msg(error_string, STOP); - } - if (std::isnan(rate_moles)) - { - error_string = sformatf("Calculated value not SAVEed for %s.", - calculate_value_ptr->name); - error_msg(error_string, STOP); - } - else - { - calculate_value_ptr->calculated = TRUE; - calculate_value_ptr->value = rate_moles; - } - return (calculate_value_ptr->value); + if (interp.basic_run(l_command, calculate_value_ptr->linebase, + calculate_value_ptr->varbase, + calculate_value_ptr->loopbase) != 0) { + error_string = sformatf("Fatal Basic error in calculate_value %s.", + calculate_value_ptr->name); + error_msg(error_string, STOP); + } + if (std::isnan(rate_moles)) { + error_string = sformatf("Calculated value not SAVEed for %s.", + calculate_value_ptr->name); + error_msg(error_string, STOP); + } else { + calculate_value_ptr->calculated = TRUE; + calculate_value_ptr->value = rate_moles; + } + return (calculate_value_ptr->value); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -kinetics_moles(const char* kinetics_name) +LDBLE Phreeqc::kinetics_moles(const char *kinetics_name) /* ---------------------------------------------------------------------- */ { - if (use.Get_kinetics_in() == FALSE || use.Get_kinetics_ptr() == NULL) - return (0); - for (size_t i = 0; i < use.Get_kinetics_ptr()->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp* kinetics_comp_ptr = &(use.Get_kinetics_ptr()->Get_kinetics_comps()[i]); - if (strcmp_nocase - (kinetics_comp_ptr->Get_rate_name().c_str(), kinetics_name) == 0) - { - return (kinetics_comp_ptr->Get_m()); - } - } + if (use.Get_kinetics_in() == FALSE || use.Get_kinetics_ptr() == NULL) + return (0); + for (size_t i = 0; i < use.Get_kinetics_ptr()->Get_kinetics_comps().size(); + i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(use.Get_kinetics_ptr()->Get_kinetics_comps()[i]); + if (strcmp_nocase(kinetics_comp_ptr->Get_rate_name().c_str(), + kinetics_name) == 0) { + return (kinetics_comp_ptr->Get_m()); + } + } - error_string = sformatf("No data for rate %s in KINETICS keyword.", - kinetics_name); - //if (count_warnings >= 0) // appt debug cvode - // warning_msg(error_string); - return (0); + error_string = + sformatf("No data for rate %s in KINETICS keyword.", kinetics_name); + // if (count_warnings >= 0) // appt debug cvode + // warning_msg(error_string); + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -kinetics_moles_delta(const char* kinetics_name) +LDBLE Phreeqc::kinetics_moles_delta(const char *kinetics_name) /* ---------------------------------------------------------------------- */ { - if (use.Get_kinetics_in() == FALSE || use.Get_kinetics_ptr() == NULL) - return (0); - for (size_t i = 0; i < use.Get_kinetics_ptr()->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp* kinetics_comp_ptr = &(use.Get_kinetics_ptr()->Get_kinetics_comps()[i]); - if (strcmp_nocase - (kinetics_comp_ptr->Get_rate_name().c_str(), kinetics_name) == 0) - { - //return (kinetics_comp_ptr->Get_m()); + if (use.Get_kinetics_in() == FALSE || use.Get_kinetics_ptr() == NULL) + return (0); + for (size_t i = 0; i < use.Get_kinetics_ptr()->Get_kinetics_comps().size(); + i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(use.Get_kinetics_ptr()->Get_kinetics_comps()[i]); + if (strcmp_nocase(kinetics_comp_ptr->Get_rate_name().c_str(), + kinetics_name) == 0) { + // return (kinetics_comp_ptr->Get_m()); - if (state != TRANSPORT && state != PHAST) - { - //LDBLE moles = kinetics_comp_ptr->Get_m(); - LDBLE delta_moles = -kinetics_comp_ptr->Get_moles(); - return delta_moles; - } - else - { - //moles = kinetics_comp_ptr->Get_m(); - LDBLE delta_moles = - kinetics_comp_ptr->Get_m() - - kinetics_comp_ptr->Get_initial_moles(); - return delta_moles; - } - } - } + if (state != TRANSPORT && state != PHAST) { + // LDBLE moles = kinetics_comp_ptr->Get_m(); + LDBLE delta_moles = -kinetics_comp_ptr->Get_moles(); + return delta_moles; + } else { + // moles = kinetics_comp_ptr->Get_m(); + LDBLE delta_moles = + kinetics_comp_ptr->Get_m() - kinetics_comp_ptr->Get_initial_moles(); + return delta_moles; + } + } + } - //error_string = sformatf( "No data for rate %s in KINETICS keyword.", - // kinetics_name); - //warning_msg(error_string); - return (0); + // error_string = sformatf( "No data for rate %s in KINETICS keyword.", + // kinetics_name); + // warning_msg(error_string); + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -log_activity(const char* species_name) +LDBLE Phreeqc::log_activity(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; - LDBLE la; + class species *s_ptr; + LDBLE la; - s_ptr = s_search(species_name); + s_ptr = s_search(species_name); - if (s_ptr == s_eminus) - { - la = s_eminus->la; - } - else if (s_ptr == NULL || s_ptr->in == FALSE) - { - la = -99.99; - } - else if (s_ptr == s_h2o) - { - la = s_h2o->la; - } - else - { - la = s_ptr->lm + s_ptr->lg; - } - return (la); + if (s_ptr == s_eminus) { + la = s_eminus->la; + } else if (s_ptr == NULL || s_ptr->in == FALSE) { + la = -99.99; + } else if (s_ptr == s_h2o) { + la = s_h2o->la; + } else { + la = s_ptr->lm + s_ptr->lg; + } + return (la); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -log_molality(const char* species_name) +LDBLE Phreeqc::log_molality(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; - LDBLE lm; + class species *s_ptr; + LDBLE lm; - s_ptr = s_search(species_name); + s_ptr = s_search(species_name); - if (s_ptr == s_eminus) - { - lm = -99.99; - } - else if (s_ptr == NULL || s_ptr->in == FALSE) - { - lm = -99.99; - } - else if (s_ptr == s_h2o) - { - lm = log10(s_ptr->moles / mass_water_aq_x); - } - else - { - lm = s_ptr->lm; - } - return (lm); + if (s_ptr == s_eminus) { + lm = -99.99; + } else if (s_ptr == NULL || s_ptr->in == FALSE) { + lm = -99.99; + } else if (s_ptr == s_h2o) { + lm = log10(s_ptr->moles / mass_water_aq_x); + } else { + lm = s_ptr->lm; + } + return (lm); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -molality(const char* species_name) +LDBLE Phreeqc::molality(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; - LDBLE m; + class species *s_ptr; + LDBLE m; - s_ptr = s_search(species_name); - if (s_ptr == NULL || s_ptr == s_eminus || s_ptr->in == FALSE) - { - m = 1e-99; - } - else - { - /* m = pow(10., s_ptr->lm); */ - m = s_ptr->moles / mass_water_aq_x; - } - return (m); + s_ptr = s_search(species_name); + if (s_ptr == NULL || s_ptr == s_eminus || s_ptr->in == FALSE) { + m = 1e-99; + } else { + /* m = pow(10., s_ptr->lm); */ + m = s_ptr->moles / mass_water_aq_x; + } + return (m); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -pr_pressure(const char* phase_name) +LDBLE Phreeqc::pr_pressure(const char *phase_name) /* ---------------------------------------------------------------------- */ { - int l; - class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE); - if (phase_ptr == NULL) - { - error_string = sformatf("Gas %s, not found.", phase_name); - warning_msg(error_string); - return (1e-99); - } - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - if (gas_phase_ptr != NULL) - { - for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) - { - const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); - int j; - class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE); - if (phase_ptr == phase_ptr_gas) - { - if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x) - { - return phase_ptr->pr_p; - } - else - { - return gas_comp_ptr->Get_p(); - } - } - } - } - else if (phase_ptr->in != FALSE && phase_ptr->pr_in) - { - return phase_ptr->pr_p; - } - return(0.0); + int l; + class phase *phase_ptr = phase_bsearch(phase_name, &l, FALSE); + if (phase_ptr == NULL) { + error_string = sformatf("Gas %s, not found.", phase_name); + warning_msg(error_string); + return (1e-99); + } + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + if (gas_phase_ptr != NULL) { + for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) { + const cxxGasComp *gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); + int j; + class phase *phase_ptr_gas = + phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE); + if (phase_ptr == phase_ptr_gas) { + if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x) { + return phase_ptr->pr_p; + } else { + return gas_comp_ptr->Get_p(); + } + } + } + } else if (phase_ptr->in != FALSE && phase_ptr->pr_in) { + return phase_ptr->pr_p; + } + return (0.0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -pressure(void) +LDBLE Phreeqc::pressure(void) /* ---------------------------------------------------------------------- */ { - return (patm_x); + return (patm_x); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -pr_phi(const char* phase_name) +LDBLE Phreeqc::pr_phi(const char *phase_name) /* ---------------------------------------------------------------------- */ { - int l; - class phase* phase_ptr = phase_bsearch(phase_name, &l, FALSE); - if (phase_ptr == NULL) - { - error_string = sformatf("Gas %s, not found.", phase_name); - warning_msg(error_string); - return (1e-99); - } - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - if (gas_phase_ptr != NULL) - { - for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) - { - const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); - int j; - class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE); - if (phase_ptr == phase_ptr_gas) - { - if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x) - return phase_ptr->pr_phi; - else - return gas_comp_ptr->Get_phi(); - } - } - } - else if (phase_ptr->in != FALSE && phase_ptr->pr_in) - { - return phase_ptr->pr_phi; - } - return (1.0); + int l; + class phase *phase_ptr = phase_bsearch(phase_name, &l, FALSE); + if (phase_ptr == NULL) { + error_string = sformatf("Gas %s, not found.", phase_name); + warning_msg(error_string); + return (1e-99); + } + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + if (gas_phase_ptr != NULL) { + for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) { + const cxxGasComp *gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); + int j; + class phase *phase_ptr_gas = + phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE); + if (phase_ptr == phase_ptr_gas) { + if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x) + return phase_ptr->pr_phi; + else + return gas_comp_ptr->Get_phi(); + } + } + } else if (phase_ptr->in != FALSE && phase_ptr->pr_in) { + return phase_ptr->pr_phi; + } + return (1.0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -saturation_ratio(const char* phase_name) +LDBLE Phreeqc::saturation_ratio(const char *phase_name) /* ---------------------------------------------------------------------- */ { - class rxn_token* rxn_ptr; - class phase* phase_ptr; - int l; - LDBLE si, iap; - - iap = 0.0; - phase_ptr = phase_bsearch(phase_name, &l, FALSE); - if (phase_ptr == NULL) - { - error_string = sformatf("Mineral %s, not found.", phase_name); - warning_msg(error_string); - return (1e-99); - } - else if (phase_ptr->in != FALSE) - { - for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL; - rxn_ptr++) - { - iap += rxn_ptr->s->la * rxn_ptr->coef; - } - si = iap - phase_ptr->lk; - return (pow((LDBLE)10.0, si)); - } - return (0.0); + class rxn_token *rxn_ptr; + class phase *phase_ptr; + int l; + LDBLE si, iap; + iap = 0.0; + phase_ptr = phase_bsearch(phase_name, &l, FALSE); + if (phase_ptr == NULL) { + error_string = sformatf("Mineral %s, not found.", phase_name); + warning_msg(error_string); + return (1e-99); + } else if (phase_ptr->in != FALSE) { + for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL; + rxn_ptr++) { + iap += rxn_ptr->s->la * rxn_ptr->coef; + } + si = iap - phase_ptr->lk; + return (pow((LDBLE)10.0, si)); + } + return (0.0); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -saturation_index(const char* phase_name, LDBLE* iap, LDBLE* si) +int Phreeqc::saturation_index(const char *phase_name, LDBLE *iap, LDBLE *si) /* ---------------------------------------------------------------------- */ { - class rxn_token* rxn_ptr; - class phase* phase_ptr; - int l; + class rxn_token *rxn_ptr; + class phase *phase_ptr; + int l; - *si = -99.99; - *iap = 0.0; - phase_ptr = phase_bsearch(phase_name, &l, FALSE); - if (phase_ptr == NULL) - { - error_string = sformatf("Mineral %s, not found.", phase_name); - warning_msg(error_string); - *si = -99; - } - else if (phase_ptr->in != FALSE) - { - for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL; - rxn_ptr++) - { - *iap += rxn_ptr->s->la * rxn_ptr->coef; - } - *si = *iap - phase_ptr->lk; - } - else - { - return (ERROR); - } - return (OK); + *si = -99.99; + *iap = 0.0; + phase_ptr = phase_bsearch(phase_name, &l, FALSE); + if (phase_ptr == NULL) { + error_string = sformatf("Mineral %s, not found.", phase_name); + warning_msg(error_string); + *si = -99; + } else if (phase_ptr->in != FALSE) { + for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL; + rxn_ptr++) { + *iap += rxn_ptr->s->la * rxn_ptr->coef; + } + *si = *iap - phase_ptr->lk; + } else { + return (ERROR); + } + return (OK); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -sum_match_gases(const char* mytemplate, const char* name) +LDBLE Phreeqc::sum_match_gases(const char *mytemplate, const char *name) /* ---------------------------------------------------------------------- */ { - int i; - LDBLE tot; - const class elt_list* next_elt; + int i; + LDBLE tot; + const class elt_list *next_elt; - if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL) - return (0); - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - tot = 0; - for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) - { - class phase* phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), - &i, FALSE); - if (match_elts_in_species(phase_ptr->formula, mytemplate) == TRUE) - { - if (name == NULL) - { - tot += phase_ptr->moles_x; - } - else - { - for (next_elt = &phase_ptr->next_elt[0]; - next_elt->elt != NULL; next_elt++) - { - if (strcmp(next_elt->elt->name, name) == 0) - { - tot += next_elt->coef * phase_ptr->moles_x; - break; - } - } - } - } - } - return (tot); + if (use.Get_gas_phase_in() == FALSE || use.Get_gas_phase_ptr() == NULL) + return (0); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + tot = 0; + for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { + class phase *phase_ptr = phase_bsearch( + gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); + if (match_elts_in_species(phase_ptr->formula, mytemplate) == TRUE) { + if (name == NULL) { + tot += phase_ptr->moles_x; + } else { + for (next_elt = &phase_ptr->next_elt[0]; next_elt->elt != NULL; + next_elt++) { + if (strcmp(next_elt->elt->name, name) == 0) { + tot += next_elt->coef * phase_ptr->moles_x; + break; + } + } + } + } + } + return (tot); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -sum_match_species(const char* mytemplate, const char* name) +LDBLE Phreeqc::sum_match_species(const char *mytemplate, const char *name) /* ---------------------------------------------------------------------- */ { - int i; - LDBLE tot; - const class elt_list* next_elt; + int i; + LDBLE tot; + const class elt_list *next_elt; - count_elts = 0; - paren_count = 0; - tot = 0; - if (sum_species_map.find(mytemplate) == sum_species_map.end()) - { - std::vector species_list; - for (i = 0; i < (int)this->s_x.size(); i++) - { - class species* s_ptr = s_x[i]; - if (match_elts_in_species(s_ptr->name, mytemplate) == TRUE) - { - species_list.push_back(s_ptr->name); - } - } - sum_species_map[mytemplate] = species_list; - } - std::vector& species_list = (sum_species_map.find(mytemplate))->second; - for (size_t i = 0; i < species_list.size(); i++) - { - class species* s_ptr = s_search(species_list[i].c_str()); - if (s_ptr->in == FALSE) continue; - if (name == NULL) - { - tot += s_ptr->moles; - } - else - { - for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL; - next_elt++) - { - if (strcmp(next_elt->elt->name, name) == 0) - { - tot += next_elt->coef * s_ptr->moles; - break; - } - } - } - } - return (tot); -} - - - -/* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -sum_match_ss(const char* mytemplate, const char* name) -/* ---------------------------------------------------------------------- */ -{ - LDBLE tot; - const class elt_list* next_elt; - - if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL) - return (0); - tot = 0; - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t j = 0; j < ss_ptrs.size(); j++) - { - cxxSS* ss_ptr = ss_ptrs[j]; - if (strcmp_nocase(ss_ptr->Get_name().c_str(), mytemplate) == 0) - { - if (!ss_ptr->Get_ss_in()) - { - tot = 0; - break; - } - for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) - { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]); - if (name == NULL) - { - tot += comp_ptr->Get_moles(); - } - else - { - int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - for (next_elt = &phase_ptr->next_elt[0]; next_elt->elt != NULL; next_elt++) - { - if (strcmp(next_elt->elt->name, name) == 0) - { - tot += next_elt->coef * comp_ptr->Get_moles(); - break; - } - } - } - } - break; - } - } - return (tot); + count_elts = 0; + paren_count = 0; + tot = 0; + if (sum_species_map.find(mytemplate) == sum_species_map.end()) { + std::vector species_list; + for (i = 0; i < (int)this->s_x.size(); i++) { + class species *s_ptr = s_x[i]; + if (match_elts_in_species(s_ptr->name, mytemplate) == TRUE) { + species_list.push_back(s_ptr->name); + } + } + sum_species_map[mytemplate] = species_list; + } + std::vector &species_list = + (sum_species_map.find(mytemplate))->second; + for (size_t i = 0; i < species_list.size(); i++) { + class species *s_ptr = s_search(species_list[i].c_str()); + if (s_ptr->in == FALSE) + continue; + if (name == NULL) { + tot += s_ptr->moles; + } else { + for (next_elt = &s_ptr->next_elt[0]; next_elt->elt != NULL; next_elt++) { + if (strcmp(next_elt->elt->name, name) == 0) { + tot += next_elt->coef * s_ptr->moles; + break; + } + } + } + } + return (tot); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -list_ss(std::string ss_name, cxxNameDouble& composition) +LDBLE Phreeqc::sum_match_ss(const char *mytemplate, const char *name) /* ---------------------------------------------------------------------- */ { - LDBLE tot = 0; - composition.clear(); - if (use.Get_ss_assemblage_in() == FALSE || use.Get_ss_assemblage_ptr() == NULL) - return (0); + LDBLE tot; + const class elt_list *next_elt; - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t j = 0; j < ss_ptrs.size(); j++) - { - cxxSS* ss_ptr = ss_ptrs[j]; - if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name.c_str()) == 0) - { - for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) - { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]); - composition.add(comp_ptr->Get_name().c_str(), comp_ptr->Get_moles()); - tot += comp_ptr->Get_moles(); - } - break; - } - } - return (tot); -} -/* ---------------------------------------------------------------------- */ -int Phreeqc:: -match_elts_in_species(const char* name, const char* mytemplate) -/* ---------------------------------------------------------------------- */ -{ - /* - * Makes a list of elements with their coefficients, stores elements - * in elt_list at position count_elts. Global variable count_elts is - * updated with each stored element. Also uses static global variable - * paren_count. - * - * Arguments: - * **t_ptr input, point in token string to start looking - * output, is next position to start looking - * coef input, coefficient to multiply subscripts by - */ - int i, i1, l, case_no, match; - char c, c1; - const char* cptr, * ptr1; - LDBLE d; - char token[MAX_LENGTH], equal_list[MAX_LENGTH]; - char token1[MAX_LENGTH], template1[MAX_LENGTH], equal_list1[MAX_LENGTH]; - char str[2]; - - Utilities::strcpy_safe(token, MAX_LENGTH, name); - squeeze_white(token); - replace("(+", "(", token); - if (strstr("token", "++") != NULL) - { - replace("++++++", "+6", token); - replace("+++++", "+5", token); - replace("++++", "+4", token); - replace("+++", "+3", token); - replace("++", "+2", token); - } - if (strstr("token", "--") != NULL) - { - replace("------", "-6", token); - replace("-----", "-5", token); - replace("----", "-4", token); - replace("---", "-3", token); - replace("--", "-2", token); - } - - cptr = token; - std::vector< std::pair > match_vector; - while ((c = *cptr) != '\0') - { - c1 = *(cptr + 1); - str[0] = c; - str[1] = '\0'; - /* - * New element - */ - if (isupper((int)c) || (c == 'e' && c1 == '-') || (c == '[')) - { - /* - * Get new element and subscript - */ - std::string element; - if (get_elt(&cptr, element, &l) == ERROR) - { - return (ERROR); - } - if (get_num(&cptr, &d) == ERROR) - { - return (ERROR); - } - std::pair pr(element, d); - match_vector.push_back(pr); - } - else - { - std::pair pr(str, 1.0); - match_vector.push_back(pr); - cptr += 1; - } - } - /* - * Replace elements with first of equivalent elements - */ - Utilities::strcpy_safe(template1, MAX_LENGTH, mytemplate); - squeeze_white(template1); - cptr = template1; - while (extract_bracket(&cptr, equal_list) == TRUE) - { - replace("{", "", equal_list); - replace("}", "", equal_list); - while (replace(",", " ", equal_list) == TRUE); - ptr1 = equal_list; - /* - * Get first name in a list from template - */ - std::string elt_name; - if (copy_token(elt_name, &ptr1) == EMPTY) - { - error_string = sformatf( - "Expecting a nonempty list of element names in isotope sum. %s", - mytemplate); - error_msg(error_string, CONTINUE); - return (ERROR); - } - std::string replace_name = elt_name; - /* - * Replace in species all equivalent names from template - */ - while (copy_token(elt_name, &ptr1) != EMPTY) - { - for (i = 0; i < (int)match_vector.size(); i++) - { - if (elt_name == match_vector[i].first) - { - match_vector[i].first = replace_name; - } - } - } - } - /* - * Combine contiguous elements - */ - i1 = 0; - for (i = 1; i < (int)match_vector.size(); i++) - { - if ((isupper((int)(match_vector[i].first[0])) != FALSE) - && (match_vector[i].first == match_vector[i1].first)) - { - match_vector[i1].second += match_vector[i].second; - } - else - { - i1++; - match_vector[i1].first = match_vector[i].first; - match_vector[i1].second = match_vector[i].second; - } - } - int count_match_tokens = i1 + 1; - /* - * write out string - */ - token[0] = '\0'; - for (i = 0; i < count_match_tokens; i++) - { - Utilities::strcat_safe(token, MAX_LENGTH, match_vector[i].first.c_str()); - if (match_vector[i].second != 1.0) - { - snprintf(token1, sizeof(token1), "%g", (double)match_vector[i].second); - Utilities::strcat_safe(token, MAX_LENGTH, token1); - } - } - /* - * Write a template name using first of equivalent elements - */ - Utilities::strcpy_safe(template1, MAX_LENGTH, mytemplate); - squeeze_white(template1); - cptr = template1; - while (extract_bracket(&cptr, equal_list) == TRUE) - { - Utilities::strcpy_safe(equal_list1, MAX_LENGTH, equal_list); - replace("{", "", equal_list); - replace("}", "", equal_list); - while (replace(",", " ", equal_list) == TRUE); - ptr1 = equal_list; - /* - * Get first name in a list - */ - std::string elt_name; - if (copy_token(elt_name, &ptr1) == EMPTY) - { - error_string = sformatf( - "Expecting a nonempty list of element names in isotope sum. %s", - mytemplate); - error_msg(error_string, CONTINUE); - return (ERROR); - } - replace(equal_list1, elt_name.c_str(), template1); - squeeze_white(template1); - cptr = template1; - } - /* - * Compare string - */ - /* Cases: 0 exact match - * 1 leading wild card - * 2 trailing wild card - * 3 leading and trailing wild card - */ - case_no = 0; - if (template1[0] == '*') - case_no = 1; - l = (int)strlen(template1); - if (template1[l - 1] == '*') - { - if (case_no != 1) - { - case_no = 2; - } - else - { - case_no = 3; - } - } - while (replace("*", "", template1)); - match = FALSE; - switch (case_no) - { - case 0: - /* exact match */ - if (strcmp(token, template1) == 0) - match = TRUE; - break; - case 1: - /* leading wild card */ - if ((cptr = strstr(token, template1)) == NULL) - { - match = FALSE; - } - else - { - if (strcmp(cptr, template1) == 0) - match = TRUE; - } - break; - case 2: - /* trailing wild card */ - if (strstr(token, template1) == token) - match = TRUE; - break; - case 3: - /* trailing wild card */ - if (strstr(token, template1) != NULL) - match = TRUE; - break; - } - return (match); + if (use.Get_ss_assemblage_in() == FALSE || + use.Get_ss_assemblage_ptr() == NULL) + return (0); + tot = 0; + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t j = 0; j < ss_ptrs.size(); j++) { + cxxSS *ss_ptr = ss_ptrs[j]; + if (strcmp_nocase(ss_ptr->Get_name().c_str(), mytemplate) == 0) { + if (!ss_ptr->Get_ss_in()) { + tot = 0; + break; + } + for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + if (name == NULL) { + tot += comp_ptr->Get_moles(); + } else { + int l; + class phase *phase_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + for (next_elt = &phase_ptr->next_elt[0]; next_elt->elt != NULL; + next_elt++) { + if (strcmp(next_elt->elt->name, name) == 0) { + tot += next_elt->coef * comp_ptr->Get_moles(); + break; + } + } + } + } + break; + } + } + return (tot); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -extract_bracket(const char** string, char* bracket_string) +LDBLE Phreeqc::list_ss(std::string ss_name, cxxNameDouble &composition) /* ---------------------------------------------------------------------- */ { - const char* cptr; - char* ptr1; + LDBLE tot = 0; + composition.clear(); + if (use.Get_ss_assemblage_in() == FALSE || + use.Get_ss_assemblage_ptr() == NULL) + return (0); - if ((cptr = strstr(*string, "{")) == NULL) - return (FALSE); - strcpy(bracket_string, cptr); - if ((ptr1 = strstr(bracket_string, "}")) == NULL) - { - error_string = sformatf( - "No matching bracket (}) in isotope template string %s", - *string); - error_msg(error_string, CONTINUE); - input_error++; - return (FALSE); - } - ptr1[1] = '\0'; - *string = strstr(*string, "}"); - *string += 1; - return (TRUE); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t j = 0; j < ss_ptrs.size(); j++) { + cxxSS *ss_ptr = ss_ptrs[j]; + if (strcmp_nocase(ss_ptr->Get_name().c_str(), ss_name.c_str()) == 0) { + for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + composition.add(comp_ptr->Get_name().c_str(), comp_ptr->Get_moles()); + tot += comp_ptr->Get_moles(); + } + break; + } + } + return (tot); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -surf_total(const char* total_name, const char* surface_name) +int Phreeqc::match_elts_in_species(const char *name, const char *mytemplate) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in LDBLE layer - */ - int j; + /* + * Makes a list of elements with their coefficients, stores elements + * in elt_list at position count_elts. Global variable count_elts is + * updated with each stored element. Also uses static global variable + * paren_count. + * + * Arguments: + * **t_ptr input, point in token string to start looking + * output, is next position to start looking + * coef input, coefficient to multiply subscripts by + */ + int i, i1, l, case_no, match; + char c, c1; + const char *cptr, *ptr1; + LDBLE d; + char token[MAX_LENGTH], equal_list[MAX_LENGTH]; + char token1[MAX_LENGTH], template1[MAX_LENGTH], equal_list1[MAX_LENGTH]; + char str[2]; - if (use.Get_surface_ptr() == NULL || surface_name == NULL || total_name == NULL) - return (0); + Utilities::strcpy_safe(token, MAX_LENGTH, name); + squeeze_white(token); + replace("(+", "(", token); + if (strstr("token", "++") != NULL) { + replace("++++++", "+6", token); + replace("+++++", "+5", token); + replace("++++", "+4", token); + replace("+++", "+3", token); + replace("++", "+2", token); + } + if (strstr("token", "--") != NULL) { + replace("------", "-6", token); + replace("-----", "-5", token); + replace("----", "-4", token); + replace("---", "-3", token); + replace("--", "-2", token); + } - bool redox = false; - if (strstr(total_name, "(") != NULL) - { - redox = true; - } - if (!redox) - { - if (strcmp(total_name, "H") == 0 || strcmp(total_name, "O") == 0) - { - return surf_total_no_redox(total_name, surface_name); - } - } - /* - * Find surface... - */ - for (j = 0; j < count_unknowns; j++) - { - if (x[j]->type != SURFACE) - continue; - - std::string token; - token = x[j]->master[0]->elt->name; - replace("_", " ", token); - std::string::iterator b = token.begin(); - std::string::iterator e = token.end(); - std::string name; - CParser::copy_token(name, b, e); - if (strcmp(name.c_str(), surface_name) == 0) - break; - } - if (j >= count_unknowns) - return (0); - /* - * find total moles for redox state - */ - LDBLE t = 0; - for (j = 0; j < (int)this->s_x.size(); j++) - { - if (s_x[j]->type != SURF) - continue; - - std::string token; - bool match = false; - - // find if surface matches - for (int i = 0; s_x[j]->next_elt[i].elt != NULL; i++) - { - if (s_x[j]->next_elt[i].elt->master->type != SURF) continue; - - token = s_x[j]->next_elt[i].elt->name; - replace("_", " ", token); - std::string::iterator b = token.begin(); - std::string::iterator e = token.end(); - std::string name; - CParser::copy_token(name, b, e); - if (strcmp(name.c_str(), surface_name) == 0) - { - match = true; - break; - } - } - if (!match) continue; - - // surface matches, now match element or redox state - class rxn_token* rxn_ptr; - if (s_x[j]->mole_balance == NULL) - { - for (rxn_ptr = &s_x[j]->rxn_s.token[0] + 1; rxn_ptr->s != NULL; rxn_ptr++) - { - if (redox && rxn_ptr->s->secondary) - { - token = rxn_ptr->s->secondary->elt->name; - } - else if (!redox && rxn_ptr->s->secondary) - { - token = rxn_ptr->s->secondary->elt->primary->elt->name; - } - else if (!redox && rxn_ptr->s->primary) - { - token = rxn_ptr->s->primary->elt->name; - } - else - { - continue; - } - if (strcmp(token.c_str(), total_name) == 0) - { - t += rxn_ptr->coef * s_x[j]->moles; - break; - } - else - // sum all sites in case total_name is a surface name without underscore surf ("Hfo_w", "Hfo") - { - if (rxn_ptr->s->type == SURF) - { - if (token.find("_") != std::string::npos) - { - token = token.substr(0, token.find("_")); - } - if (strcmp(token.c_str(), total_name) == 0) - { - t += rxn_ptr->coef * s_x[j]->moles; - break; - } - } - } - } - } - else - { - for (int i = 0; s_x[j]->next_secondary[i].elt != NULL; i++) - { - token = s_x[j]->next_secondary[i].elt->name; - if (strcmp(token.c_str(), total_name) == 0) - { - t += s_x[j]->next_secondary[i].coef * s_x[j]->moles; - break; - } - } - } - } - return t; + cptr = token; + std::vector> match_vector; + while ((c = *cptr) != '\0') { + c1 = *(cptr + 1); + str[0] = c; + str[1] = '\0'; + /* + * New element + */ + if (isupper((int)c) || (c == 'e' && c1 == '-') || (c == '[')) { + /* + * Get new element and subscript + */ + std::string element; + if (get_elt(&cptr, element, &l) == ERROR) { + return (ERROR); + } + if (get_num(&cptr, &d) == ERROR) { + return (ERROR); + } + std::pair pr(element, d); + match_vector.push_back(pr); + } else { + std::pair pr(str, 1.0); + match_vector.push_back(pr); + cptr += 1; + } + } + /* + * Replace elements with first of equivalent elements + */ + Utilities::strcpy_safe(template1, MAX_LENGTH, mytemplate); + squeeze_white(template1); + cptr = template1; + while (extract_bracket(&cptr, equal_list) == TRUE) { + replace("{", "", equal_list); + replace("}", "", equal_list); + while (replace(",", " ", equal_list) == TRUE) + ; + ptr1 = equal_list; + /* + * Get first name in a list from template + */ + std::string elt_name; + if (copy_token(elt_name, &ptr1) == EMPTY) { + error_string = sformatf( + "Expecting a nonempty list of element names in isotope sum. %s", + mytemplate); + error_msg(error_string, CONTINUE); + return (ERROR); + } + std::string replace_name = elt_name; + /* + * Replace in species all equivalent names from template + */ + while (copy_token(elt_name, &ptr1) != EMPTY) { + for (i = 0; i < (int)match_vector.size(); i++) { + if (elt_name == match_vector[i].first) { + match_vector[i].first = replace_name; + } + } + } + } + /* + * Combine contiguous elements + */ + i1 = 0; + for (i = 1; i < (int)match_vector.size(); i++) { + if ((isupper((int)(match_vector[i].first[0])) != FALSE) && + (match_vector[i].first == match_vector[i1].first)) { + match_vector[i1].second += match_vector[i].second; + } else { + i1++; + match_vector[i1].first = match_vector[i].first; + match_vector[i1].second = match_vector[i].second; + } + } + int count_match_tokens = i1 + 1; + /* + * write out string + */ + token[0] = '\0'; + for (i = 0; i < count_match_tokens; i++) { + Utilities::strcat_safe(token, MAX_LENGTH, match_vector[i].first.c_str()); + if (match_vector[i].second != 1.0) { + snprintf(token1, sizeof(token1), "%g", (double)match_vector[i].second); + Utilities::strcat_safe(token, MAX_LENGTH, token1); + } + } + /* + * Write a template name using first of equivalent elements + */ + Utilities::strcpy_safe(template1, MAX_LENGTH, mytemplate); + squeeze_white(template1); + cptr = template1; + while (extract_bracket(&cptr, equal_list) == TRUE) { + Utilities::strcpy_safe(equal_list1, MAX_LENGTH, equal_list); + replace("{", "", equal_list); + replace("}", "", equal_list); + while (replace(",", " ", equal_list) == TRUE) + ; + ptr1 = equal_list; + /* + * Get first name in a list + */ + std::string elt_name; + if (copy_token(elt_name, &ptr1) == EMPTY) { + error_string = sformatf( + "Expecting a nonempty list of element names in isotope sum. %s", + mytemplate); + error_msg(error_string, CONTINUE); + return (ERROR); + } + replace(equal_list1, elt_name.c_str(), template1); + squeeze_white(template1); + cptr = template1; + } + /* + * Compare string + */ + /* Cases: 0 exact match + * 1 leading wild card + * 2 trailing wild card + * 3 leading and trailing wild card + */ + case_no = 0; + if (template1[0] == '*') + case_no = 1; + l = (int)strlen(template1); + if (template1[l - 1] == '*') { + if (case_no != 1) { + case_no = 2; + } else { + case_no = 3; + } + } + while (replace("*", "", template1)) + ; + match = FALSE; + switch (case_no) { + case 0: + /* exact match */ + if (strcmp(token, template1) == 0) + match = TRUE; + break; + case 1: + /* leading wild card */ + if ((cptr = strstr(token, template1)) == NULL) { + match = FALSE; + } else { + if (strcmp(cptr, template1) == 0) + match = TRUE; + } + break; + case 2: + /* trailing wild card */ + if (strstr(token, template1) == token) + match = TRUE; + break; + case 3: + /* trailing wild card */ + if (strstr(token, template1) != NULL) + match = TRUE; + break; + } + return (match); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -surf_total_no_redox(const char* total_name, const char* surface_name) +int Phreeqc::extract_bracket(const char **string, char *bracket_string) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in LDBLE layer - */ - int i, j, k; - char name[MAX_LENGTH], token[MAX_LENGTH]; - char surface_name_local[MAX_LENGTH]; - const char* cptr; + const char *cptr; + char *ptr1; - if (use.Get_surface_ptr() == NULL) - return (0); - - /* - * Find surface... - */ - for (j = 0; j < count_unknowns; j++) - { - if (x[j]->type != SURFACE) - continue; - Utilities::strcpy_safe(token, MAX_LENGTH, x[j]->master[0]->elt->name); - replace("_", " ", token); - cptr = token; - copy_token(name, &cptr, &k); - if (surface_name != NULL) - { - if (strcmp(name, surface_name) == 0) - break; - } - else - { - break; - } - } - if (j >= count_unknowns) - return (0); - Utilities::strcpy_safe(surface_name_local, MAX_LENGTH, name); - /* - * find total moles of each element in diffuse layer... - */ - count_elts = 0; - paren_count = 0; - for (j = 0; j < (int)this->s_x.size(); j++) - { - if (s_x[j]->type != SURF) - continue; - for (i = 0; s_x[j]->next_elt[i].elt != NULL; i++) - { - if (s_x[j]->next_elt[i].elt->master->type != SURF) continue; - - Utilities::strcpy_safe(token, MAX_LENGTH, s_x[j]->next_elt[i].elt->name); - replace("_", " ", token); - cptr = token; - copy_token(name, &cptr, &k); - if (strcmp(name, surface_name_local) == 0) - { - /* - * Accumulate elements in diffuse layer - */ - add_elt_list(s_x[j]->next_elt, s_x[j]->moles); - //fprintf(stderr, "%15s\t%e\t%s\t%s\n", s_x[j]->name, s_x[j]->moles, name, surface_name_local ); - break; - } - } - } - elt_list_combine(); - /* - * Return totals - */ - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - return ((LDBLE)elt_list[j].coef); - } - } - return (0); + if ((cptr = strstr(*string, "{")) == NULL) + return (FALSE); + strcpy(bracket_string, cptr); + if ((ptr1 = strstr(bracket_string, "}")) == NULL) { + error_string = sformatf( + "No matching bracket (}) in isotope template string %s", *string); + error_msg(error_string, CONTINUE); + input_error++; + return (FALSE); + } + ptr1[1] = '\0'; + *string = strstr(*string, "}"); + *string += 1; + return (TRUE); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -total(const char* total_name) +LDBLE Phreeqc::surf_total(const char *total_name, const char *surface_name) /* ---------------------------------------------------------------------- */ { - class master* master_ptr; - LDBLE t; + /* + * Provides total moles in LDBLE layer + */ + int j; - if (strcmp(total_name, "H") == 0) - { - return (total_h_x / mass_water_aq_x); - } - if (strcmp(total_name, "O") == 0) - { - return (total_o_x / mass_water_aq_x); - } - std::string noplus = total_name; - replace(noplus, "(+", "("); - master_ptr = master_bsearch(noplus.c_str()); - t = 0.0; - if (master_ptr == NULL) - { - if (strcmp_nocase(total_name, "water") == 0) - { - return (mass_water_aq_x); - } - else if (strcmp_nocase(total_name, "charge") == 0) - { - return (cb_x / mass_water_aq_x); - } - /* - sprintf (error_string, "Cannot find definition for master species, %s.", - total_name); - warning_msg (error_string); - */ - } - /* - * Primary master species - */ - else if (master_ptr->primary == TRUE) - { - /* - * Not a redox element - */ - if (master_ptr->s->secondary == NULL) - { - t = master_ptr->total / mass_water_aq_x; - /* - * Redox element, need to sum totals of all redox states - */ - } - else - { - t = 0; - for (size_t i = master_ptr->number + 1; - (i < (int)master.size() && master[i]->elt->primary == master_ptr); - i++) - { - t += master[i]->total / mass_water_aq_x; - } - } - } - /* - * Secondary master species - */ - else - { - t = master_ptr->total / mass_water_aq_x; - } - return (t); -} -/* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -total_mole(const char* total_name) -/* ---------------------------------------------------------------------- */ -{ - class master* master_ptr; - LDBLE t; + if (use.Get_surface_ptr() == NULL || surface_name == NULL || + total_name == NULL) + return (0); - if (strcmp(total_name, "H") == 0) - { - return (total_h_x); - } - if (strcmp(total_name, "O") == 0) - { - return (total_o_x); - } - std::string noplus = total_name; - replace(noplus, "(+", "("); - master_ptr = master_bsearch(noplus.c_str()); - t = 0.0; - if (master_ptr == NULL) - { - if (strcmp_nocase(total_name, "water") == 0) - { - return (mass_water_aq_x / gfw_water); - } - else if (strcmp_nocase(total_name, "charge") == 0) - { - return (cb_x); - } - /* - sprintf (error_string, "Cannot find definition for master species, %s.", - total_name); - warning_msg (error_string); - */ - } - /* - * Primary master species - */ - else if (master_ptr->primary == TRUE) - { - /* - * Not a redox element - */ - if (master_ptr->s->secondary == NULL) - { - t = master_ptr->total; - /* - * Redox element, need to sum totals of all redox states - */ - } - else - { - t = 0; - for (size_t i = master_ptr->number + 1; - (i < master.size() && master[i]->elt->primary == master_ptr); - i++) - { - t += master[i]->total; - } - } - } - /* - * Secondary master species - */ - else - { - t = master_ptr->total; - } - return (t); + bool redox = false; + if (strstr(total_name, "(") != NULL) { + redox = true; + } + if (!redox) { + if (strcmp(total_name, "H") == 0 || strcmp(total_name, "O") == 0) { + return surf_total_no_redox(total_name, surface_name); + } + } + /* + * Find surface... + */ + for (j = 0; j < count_unknowns; j++) { + if (x[j]->type != SURFACE) + continue; + + std::string token; + token = x[j]->master[0]->elt->name; + replace("_", " ", token); + std::string::iterator b = token.begin(); + std::string::iterator e = token.end(); + std::string name; + CParser::copy_token(name, b, e); + if (strcmp(name.c_str(), surface_name) == 0) + break; + } + if (j >= count_unknowns) + return (0); + /* + * find total moles for redox state + */ + LDBLE t = 0; + for (j = 0; j < (int)this->s_x.size(); j++) { + if (s_x[j]->type != SURF) + continue; + + std::string token; + bool match = false; + + // find if surface matches + for (int i = 0; s_x[j]->next_elt[i].elt != NULL; i++) { + if (s_x[j]->next_elt[i].elt->master->type != SURF) + continue; + + token = s_x[j]->next_elt[i].elt->name; + replace("_", " ", token); + std::string::iterator b = token.begin(); + std::string::iterator e = token.end(); + std::string name; + CParser::copy_token(name, b, e); + if (strcmp(name.c_str(), surface_name) == 0) { + match = true; + break; + } + } + if (!match) + continue; + + // surface matches, now match element or redox state + class rxn_token *rxn_ptr; + if (s_x[j]->mole_balance == NULL) { + for (rxn_ptr = &s_x[j]->rxn_s.token[0] + 1; rxn_ptr->s != NULL; + rxn_ptr++) { + if (redox && rxn_ptr->s->secondary) { + token = rxn_ptr->s->secondary->elt->name; + } else if (!redox && rxn_ptr->s->secondary) { + token = rxn_ptr->s->secondary->elt->primary->elt->name; + } else if (!redox && rxn_ptr->s->primary) { + token = rxn_ptr->s->primary->elt->name; + } else { + continue; + } + if (strcmp(token.c_str(), total_name) == 0) { + t += rxn_ptr->coef * s_x[j]->moles; + break; + } else + // sum all sites in case total_name is a surface name without underscore + // surf ("Hfo_w", "Hfo") + { + if (rxn_ptr->s->type == SURF) { + if (token.find("_") != std::string::npos) { + token = token.substr(0, token.find("_")); + } + if (strcmp(token.c_str(), total_name) == 0) { + t += rxn_ptr->coef * s_x[j]->moles; + break; + } + } + } + } + } else { + for (int i = 0; s_x[j]->next_secondary[i].elt != NULL; i++) { + token = s_x[j]->next_secondary[i].elt->name; + if (strcmp(token.c_str(), total_name) == 0) { + t += s_x[j]->next_secondary[i].coef * s_x[j]->moles; + break; + } + } + } + } + return t; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -get_edl_species(cxxSurfaceCharge& charge_ref) +LDBLE Phreeqc::surf_total_no_redox(const char *total_name, + const char *surface_name) /* ---------------------------------------------------------------------- */ { + /* + * Provides total moles in LDBLE layer + */ + int i, j, k; + char name[MAX_LENGTH], token[MAX_LENGTH]; + char surface_name_local[MAX_LENGTH]; + const char *cptr; - double mass_water_surface = charge_ref.Get_mass_water(); - sys.clear(); - for (int j = 0; j < (int)this->s_x.size(); j++) - { - if (s_x[j]->type == H2O) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(s_x[j]->name); - sys[count_sys].moles = mass_water_surface / gfw_water; - sys_tot += sys[count_sys].moles; - count_sys++; - } - else if (s_x[j]->type < H2O) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - double molality = under(s_x[j]->lm); - double moles_excess = mass_water_aq_x * molality * charge_ref.Get_g_map()[s_x[j]->z].Get_g(); - double moles_surface = mass_water_surface * molality + moles_excess; - sys[count_sys].name = string_duplicate(s_x[j]->name); - sys[count_sys].moles = moles_surface; - sys_tot += sys[count_sys].moles; - count_sys++; - } - else - { - continue; - } - } - return (OK); + if (use.Get_surface_ptr() == NULL) + return (0); + + /* + * Find surface... + */ + for (j = 0; j < count_unknowns; j++) { + if (x[j]->type != SURFACE) + continue; + Utilities::strcpy_safe(token, MAX_LENGTH, x[j]->master[0]->elt->name); + replace("_", " ", token); + cptr = token; + copy_token(name, &cptr, &k); + if (surface_name != NULL) { + if (strcmp(name, surface_name) == 0) + break; + } else { + break; + } + } + if (j >= count_unknowns) + return (0); + Utilities::strcpy_safe(surface_name_local, MAX_LENGTH, name); + /* + * find total moles of each element in diffuse layer... + */ + count_elts = 0; + paren_count = 0; + for (j = 0; j < (int)this->s_x.size(); j++) { + if (s_x[j]->type != SURF) + continue; + for (i = 0; s_x[j]->next_elt[i].elt != NULL; i++) { + if (s_x[j]->next_elt[i].elt->master->type != SURF) + continue; + + Utilities::strcpy_safe(token, MAX_LENGTH, s_x[j]->next_elt[i].elt->name); + replace("_", " ", token); + cptr = token; + copy_token(name, &cptr, &k); + if (strcmp(name, surface_name_local) == 0) { + /* + * Accumulate elements in diffuse layer + */ + add_elt_list(s_x[j]->next_elt, s_x[j]->moles); + // fprintf(stderr, "%15s\t%e\t%s\t%s\n", s_x[j]->name, s_x[j]->moles, + // name, surface_name_local ); + break; + } + } + } + elt_list_combine(); + /* + * Return totals + */ + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + return ((LDBLE)elt_list[j].coef); + } + } + return (0); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -edl_species(const char* surf_name, LDBLE* count, char*** names, LDBLE** moles, LDBLE* area, LDBLE* thickness) +LDBLE Phreeqc::total(const char *total_name) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ - int i; - sys_tot = 0; - sys.clear(); - if (!(dl_type_x == cxxSurface::NO_DL)) - { - cxxSurface* surface_ptr = use.Get_surface_ptr(); - for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++) - { - cxxSurfaceCharge& charge_ref = surface_ptr->Get_surface_charges()[i]; - if (strcmp(charge_ref.Get_name().c_str(), surf_name) == 0) - { - get_edl_species(charge_ref); - *area = charge_ref.Get_specific_area() * charge_ref.Get_grams(); - *thickness = surface_ptr->Get_thickness(); - break; - } - } - } - /* - * Sort system species - */ - if (sys.size() > 1) - { - qsort(&sys[0], sys.size(), - sizeof(class system_species), system_species_compare); - } - /* - * malloc space - */ - *names = (char**)PHRQ_malloc((sys.size() + 1) * sizeof(char*)); - if (names == NULL) - malloc_error(); - *moles = (LDBLE*)PHRQ_malloc((sys.size() + 1) * sizeof(LDBLE)); - if (*moles == NULL) - malloc_error(); + class master *master_ptr; + LDBLE t; - (*names)[0] = NULL; - (*moles)[0] = 0; - for (i = 0; i < (int)sys.size(); i++) - { - (*names)[i + 1] = sys[i].name; - (*moles)[i + 1] = sys[i].moles; - } - *count = (LDBLE)sys.size(); - - //PHRQ_free(sys); - sys.clear(); - return (sys_tot); + if (strcmp(total_name, "H") == 0) { + return (total_h_x / mass_water_aq_x); + } + if (strcmp(total_name, "O") == 0) { + return (total_o_x / mass_water_aq_x); + } + std::string noplus = total_name; + replace(noplus, "(+", "("); + master_ptr = master_bsearch(noplus.c_str()); + t = 0.0; + if (master_ptr == NULL) { + if (strcmp_nocase(total_name, "water") == 0) { + return (mass_water_aq_x); + } else if (strcmp_nocase(total_name, "charge") == 0) { + return (cb_x / mass_water_aq_x); + } + /* + sprintf (error_string, "Cannot find definition for master + species, %s.", total_name); warning_msg (error_string); + */ + } + /* + * Primary master species + */ + else if (master_ptr->primary == TRUE) { + /* + * Not a redox element + */ + if (master_ptr->s->secondary == NULL) { + t = master_ptr->total / mass_water_aq_x; + /* + * Redox element, need to sum totals of all redox states + */ + } else { + t = 0; + for (size_t i = master_ptr->number + 1; + (i < (int)master.size() && master[i]->elt->primary == master_ptr); + i++) { + t += master[i]->total / mass_water_aq_x; + } + } + } + /* + * Secondary master species + */ + else { + t = master_ptr->total / mass_water_aq_x; + } + return (t); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -system_total(const char* total_name, LDBLE* count, char*** names, - char*** types, LDBLE** moles, int isort) - /* ---------------------------------------------------------------------- */ +LDBLE Phreeqc::total_mole(const char *total_name) +/* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ - int i; + class master *master_ptr; + LDBLE t; - sys_tot = 0; - sys.clear(); - if (strcmp_nocase(total_name, "elements") == 0) - { - system_total_elements(); - } - else if (strcmp_nocase(total_name, "phases") == 0) - { - system_total_si(); - } - else if (strcmp_nocase(total_name, "aq") == 0) - { - system_total_aq(); - } - else if (strcmp_nocase(total_name, "ex") == 0) - { - system_total_ex(); - } - else if (strcmp_nocase(total_name, "surf") == 0) - { - system_total_surf(); - } - else if (strcmp_nocase(total_name, "s_s") == 0) - { - system_total_ss(); - } - else if (strcmp_nocase(total_name, "gas") == 0) - { - system_total_gas(); - } - else if (strcmp_nocase(total_name, "equi") == 0) - { - system_total_equi(); - } - else if (strcmp_nocase(total_name, "kin") == 0) - { - system_total_kin(); - } - else - { - if (strstr(total_name, "(") == NULL) - { - system_total_elt(total_name); - } - else - { - system_total_elt_secondary(total_name); - } - } - /* - * Sort system species - */ - if (sys.size() > 1 && isort == 0) - { - qsort(&sys[0], sys.size(), - sizeof(class system_species), system_species_compare); - } - else if (sys.size() > 1) - { - qsort(&sys[0], sys.size(), - sizeof(class system_species), system_species_compare_name); - } - /* - * malloc space - */ - size_t count_sys = sys.size(); - *names = (char**)PHRQ_malloc((count_sys + 1) * sizeof(char*)); - if (*names == NULL) - malloc_error(); - *types = (char**)PHRQ_malloc((count_sys + 1) * sizeof(char*)); - if (*types == NULL) - malloc_error(); - *moles = (LDBLE*)PHRQ_malloc((count_sys + 1) * sizeof(LDBLE)); - if (*moles == NULL) - malloc_error(); - - (*names)[0] = NULL; - (*types)[0] = NULL; - (*moles)[0] = 0; - for (i = 0; i < (int)count_sys; i++) - { - (*names)[i + 1] = sys[i].name; - (*types)[i + 1] = sys[i].type; - (*moles)[i + 1] = sys[i].moles; - } - *count = (LDBLE)count_sys; - if (strcmp_nocase(total_name, "elements") == 0) - { - sys_tot = 0;; - for (i = 0; i < (int)count_sys; i++) - { - if (strcmp(sys[i].type, "dis") == 0 && - strstr(sys[i].name, "(") == NULL && - strcmp(sys[i].name, "H") != 0 - && strcmp(sys[i].name, "O") != 0) - { - sys_tot += sys[i].moles; - } - } - } - //PHRQ_free(sys); - sys.clear(); - return (sys_tot); + if (strcmp(total_name, "H") == 0) { + return (total_h_x); + } + if (strcmp(total_name, "O") == 0) { + return (total_o_x); + } + std::string noplus = total_name; + replace(noplus, "(+", "("); + master_ptr = master_bsearch(noplus.c_str()); + t = 0.0; + if (master_ptr == NULL) { + if (strcmp_nocase(total_name, "water") == 0) { + return (mass_water_aq_x / gfw_water); + } else if (strcmp_nocase(total_name, "charge") == 0) { + return (cb_x); + } + /* + sprintf (error_string, "Cannot find definition for master + species, %s.", total_name); warning_msg (error_string); + */ + } + /* + * Primary master species + */ + else if (master_ptr->primary == TRUE) { + /* + * Not a redox element + */ + if (master_ptr->s->secondary == NULL) { + t = master_ptr->total; + /* + * Redox element, need to sum totals of all redox states + */ + } else { + t = 0; + for (size_t i = master_ptr->number + 1; + (i < master.size() && master[i]->elt->primary == master_ptr); i++) { + t += master[i]->total; + } + } + } + /* + * Secondary master species + */ + else { + t = master_ptr->total; + } + return (t); } /* ---------------------------------------------------------------------- */ -std::string Phreeqc:: -kinetics_formula(std::string kin_name, cxxNameDouble& stoichiometry) +int Phreeqc::get_edl_species(cxxSurfaceCharge &charge_ref) /* ---------------------------------------------------------------------- */ { - /* - * Returns formula of kinetic reactant - * Also returns arrays of elements and stoichiometry in stoichiometry - */ - stoichiometry.clear(); - std::string formula; - if (use.Get_kinetics_ptr() == NULL) - return (formula); - std::vector comps = use.Get_kinetics_ptr()->Get_kinetics_comps(); - count_elts = 0; - paren_count = 0; - for (size_t i = 0; i < comps.size(); i++) - { - cxxKineticsComp* comp_ptr = &comps[i]; - if (kin_name == comp_ptr->Get_rate_name().c_str()) - { - cxxNameDouble nd = comp_ptr->Get_namecoef(); - cxxNameDouble::iterator it = nd.begin(); - for (; it != nd.end(); it++) - { - // Try Phases - int l; - class phase* phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE); - if (phase_ptr != NULL) - { - add_elt_list(phase_ptr->next_elt, it->second); - } - else - { - // add formula - std::string name = it->first; - LDBLE coef = it->second; - const char* cptr = &name[0]; - get_elts_in_species(&cptr, coef); - } - } - formula.append(kin_name); - //elt_list[count_elts].elt = NULL; - elt_list_combine(); - stoichiometry = elt_list_NameDouble(); - break; - } - } - return (formula); + double mass_water_surface = charge_ref.Get_mass_water(); + sys.clear(); + for (int j = 0; j < (int)this->s_x.size(); j++) { + if (s_x[j]->type == H2O) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(s_x[j]->name); + sys[count_sys].moles = mass_water_surface / gfw_water; + sys_tot += sys[count_sys].moles; + count_sys++; + } else if (s_x[j]->type < H2O) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + double molality = under(s_x[j]->lm); + double moles_excess = mass_water_aq_x * molality * + charge_ref.Get_g_map()[s_x[j]->z].Get_g(); + double moles_surface = mass_water_surface * molality + moles_excess; + sys[count_sys].name = string_duplicate(s_x[j]->name); + sys[count_sys].moles = moles_surface; + sys_tot += sys[count_sys].moles; + count_sys++; + } else { + continue; + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -std::string Phreeqc:: -phase_formula(std::string phase_name, cxxNameDouble& stoichiometry) +LDBLE Phreeqc::edl_species(const char *surf_name, LDBLE *count, char ***names, + LDBLE **moles, LDBLE *area, LDBLE *thickness) /* ---------------------------------------------------------------------- */ { - /* - * Returns formula of mineral - * Also returns arrays of elements and stoichiometry in elts_arg and coef_arg - */ - stoichiometry.clear(); - std::string formula; + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i; + sys_tot = 0; + sys.clear(); + if (!(dl_type_x == cxxSurface::NO_DL)) { + cxxSurface *surface_ptr = use.Get_surface_ptr(); + for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++) { + cxxSurfaceCharge &charge_ref = surface_ptr->Get_surface_charges()[i]; + if (strcmp(charge_ref.Get_name().c_str(), surf_name) == 0) { + get_edl_species(charge_ref); + *area = charge_ref.Get_specific_area() * charge_ref.Get_grams(); + *thickness = surface_ptr->Get_thickness(); + break; + } + } + } + /* + * Sort system species + */ + if (sys.size() > 1) { + qsort(&sys[0], sys.size(), sizeof(class system_species), + system_species_compare); + } + /* + * malloc space + */ + *names = (char **)PHRQ_malloc((sys.size() + 1) * sizeof(char *)); + if (names == NULL) + malloc_error(); + *moles = (LDBLE *)PHRQ_malloc((sys.size() + 1) * sizeof(LDBLE)); + if (*moles == NULL) + malloc_error(); - int j; - class phase* phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE); - if (phase_ptr != NULL) - { - formula.append(phase_ptr->formula); - cxxNameDouble nd(phase_ptr->next_elt); - stoichiometry = nd; - } + (*names)[0] = NULL; + (*moles)[0] = 0; + for (i = 0; i < (int)sys.size(); i++) { + (*names)[i + 1] = sys[i].name; + (*moles)[i + 1] = sys[i].moles; + } + *count = (LDBLE)sys.size(); - return (formula); + // PHRQ_free(sys); + sys.clear(); + return (sys_tot); } /* ---------------------------------------------------------------------- */ -std::string Phreeqc:: -species_formula(std::string phase_name, cxxNameDouble& stoichiometry) +LDBLE Phreeqc::system_total(const char *total_name, LDBLE *count, char ***names, + char ***types, LDBLE **moles, int isort) /* ---------------------------------------------------------------------- */ { - /* - * Returns formula of mineral - * Also returns arrays of elements and stoichiometry in elts_arg and coef_arg - */ - stoichiometry.clear(); - std::string formula; - formula = "none"; - class species* s_ptr = s_search(phase_name.c_str()); - if (s_ptr != NULL) - { - cxxNameDouble nd(s_ptr->next_elt); - stoichiometry = nd; - stoichiometry["charge"] = s_ptr->z; - if (s_ptr->type == EX) - { - formula = "ex"; - } - else if (s_ptr->type == SURF) - { - formula = "surf"; - } - else - { - formula = "aq"; - } - } - return (formula); + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i; + + sys_tot = 0; + sys.clear(); + if (strcmp_nocase(total_name, "elements") == 0) { + system_total_elements(); + } else if (strcmp_nocase(total_name, "phases") == 0) { + system_total_si(); + } else if (strcmp_nocase(total_name, "aq") == 0) { + system_total_aq(); + } else if (strcmp_nocase(total_name, "ex") == 0) { + system_total_ex(); + } else if (strcmp_nocase(total_name, "surf") == 0) { + system_total_surf(); + } else if (strcmp_nocase(total_name, "s_s") == 0) { + system_total_ss(); + } else if (strcmp_nocase(total_name, "gas") == 0) { + system_total_gas(); + } else if (strcmp_nocase(total_name, "equi") == 0) { + system_total_equi(); + } else if (strcmp_nocase(total_name, "kin") == 0) { + system_total_kin(); + } else { + if (strstr(total_name, "(") == NULL) { + system_total_elt(total_name); + } else { + system_total_elt_secondary(total_name); + } + } + /* + * Sort system species + */ + if (sys.size() > 1 && isort == 0) { + qsort(&sys[0], sys.size(), sizeof(class system_species), + system_species_compare); + } else if (sys.size() > 1) { + qsort(&sys[0], sys.size(), sizeof(class system_species), + system_species_compare_name); + } + /* + * malloc space + */ + size_t count_sys = sys.size(); + *names = (char **)PHRQ_malloc((count_sys + 1) * sizeof(char *)); + if (*names == NULL) + malloc_error(); + *types = (char **)PHRQ_malloc((count_sys + 1) * sizeof(char *)); + if (*types == NULL) + malloc_error(); + *moles = (LDBLE *)PHRQ_malloc((count_sys + 1) * sizeof(LDBLE)); + if (*moles == NULL) + malloc_error(); + + (*names)[0] = NULL; + (*types)[0] = NULL; + (*moles)[0] = 0; + for (i = 0; i < (int)count_sys; i++) { + (*names)[i + 1] = sys[i].name; + (*types)[i + 1] = sys[i].type; + (*moles)[i + 1] = sys[i].moles; + } + *count = (LDBLE)count_sys; + if (strcmp_nocase(total_name, "elements") == 0) { + sys_tot = 0; + ; + for (i = 0; i < (int)count_sys; i++) { + if (strcmp(sys[i].type, "dis") == 0 && strstr(sys[i].name, "(") == NULL && + strcmp(sys[i].name, "H") != 0 && strcmp(sys[i].name, "O") != 0) { + sys_tot += sys[i].moles; + } + } + } + // PHRQ_free(sys); + sys.clear(); + return (sys_tot); } /* ---------------------------------------------------------------------- */ -std::string Phreeqc:: -phase_equation(std::string phase_name, std::vector >& stoichiometry) +std::string Phreeqc::kinetics_formula(std::string kin_name, + cxxNameDouble &stoichiometry) /* ---------------------------------------------------------------------- */ { - /* - * Returns equation - * Also returns arrays of species and stoichiometry in stoichiometry - */ - stoichiometry.clear(); - std::ostringstream eq, lhs, rhs; - int j = -1; - class phase* phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE); - bool rhs_started = false; - bool lhs_started = false; - if (phase_ptr != NULL) - { - std::vector::iterator it = phase_ptr->rxn.Get_tokens().begin(); - for (; it->name != NULL; it++) - { - if (!lhs_started) - { - std::pair item(phase_ptr->formula, it->coef); - stoichiometry.push_back(item); - } - else - { - std::pair item(it->name, it->coef); - stoichiometry.push_back(item); - } - if (it->coef < 0.0) - { - if (lhs_started) lhs << "+ "; - if (it->coef != -1.0) - { - lhs << -it->coef; - } - lhs << it->name << " "; - lhs_started = true; - } - else if (it->coef > 0.0) - { - if (rhs_started) rhs << "+ "; - if (it->coef != 1.0) - { - rhs << it->coef; - } - rhs << it->name << " "; - rhs_started = true; - } - } - } - eq << lhs.str() << "= " << rhs.str(); - return (eq.str()); + /* + * Returns formula of kinetic reactant + * Also returns arrays of elements and stoichiometry in stoichiometry + */ + stoichiometry.clear(); + std::string formula; + + if (use.Get_kinetics_ptr() == NULL) + return (formula); + std::vector comps = + use.Get_kinetics_ptr()->Get_kinetics_comps(); + count_elts = 0; + paren_count = 0; + for (size_t i = 0; i < comps.size(); i++) { + cxxKineticsComp *comp_ptr = &comps[i]; + if (kin_name == comp_ptr->Get_rate_name().c_str()) { + cxxNameDouble nd = comp_ptr->Get_namecoef(); + cxxNameDouble::iterator it = nd.begin(); + for (; it != nd.end(); it++) { + // Try Phases + int l; + class phase *phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE); + if (phase_ptr != NULL) { + add_elt_list(phase_ptr->next_elt, it->second); + } else { + // add formula + std::string name = it->first; + LDBLE coef = it->second; + const char *cptr = &name[0]; + get_elts_in_species(&cptr, coef); + } + } + formula.append(kin_name); + // elt_list[count_elts].elt = NULL; + elt_list_combine(); + stoichiometry = elt_list_NameDouble(); + break; + } + } + return (formula); +} +/* ---------------------------------------------------------------------- */ +std::string Phreeqc::phase_formula(std::string phase_name, + cxxNameDouble &stoichiometry) +/* ---------------------------------------------------------------------- */ +{ + /* + * Returns formula of mineral + * Also returns arrays of elements and stoichiometry in elts_arg and + * coef_arg + */ + stoichiometry.clear(); + std::string formula; + + int j; + class phase *phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE); + if (phase_ptr != NULL) { + formula.append(phase_ptr->formula); + cxxNameDouble nd(phase_ptr->next_elt); + stoichiometry = nd; + } + + return (formula); +} +/* ---------------------------------------------------------------------- */ +std::string Phreeqc::species_formula(std::string phase_name, + cxxNameDouble &stoichiometry) +/* ---------------------------------------------------------------------- */ +{ + /* + * Returns formula of mineral + * Also returns arrays of elements and stoichiometry in elts_arg and + * coef_arg + */ + stoichiometry.clear(); + std::string formula; + formula = "none"; + class species *s_ptr = s_search(phase_name.c_str()); + if (s_ptr != NULL) { + cxxNameDouble nd(s_ptr->next_elt); + stoichiometry = nd; + stoichiometry["charge"] = s_ptr->z; + if (s_ptr->type == EX) { + formula = "ex"; + } else if (s_ptr->type == SURF) { + formula = "surf"; + } else { + formula = "aq"; + } + } + return (formula); } /* ---------------------------------------------------------------------- */ -std::string Phreeqc:: -species_equation(std::string species_name, std::vector >& stoichiometry) +std::string Phreeqc::phase_equation( + std::string phase_name, + std::vector> &stoichiometry) /* ---------------------------------------------------------------------- */ { - /* - * Returns equation - * Also returns arrays of species and stoichiometry in stoichiometry - */ - stoichiometry.clear(); - std::ostringstream eq, lhs, rhs;; - class species* s_ptr = s_search(species_name.c_str()); - bool rhs_started = false; - bool lhs_started = false; - if (s_ptr != NULL) - { - std::vector::iterator it = s_ptr->rxn.Get_tokens().begin(); - for ( ; it->name != NULL; it++) - { - std::pair item(it->name, it->coef); - stoichiometry.push_back(item); - if (it->coef > 0.0) - { - if (lhs_started) lhs << "+ "; - if (it->coef != 1.0) - { - lhs << it->coef; - } - lhs << it->name << " "; - lhs_started = true; - } - else if (it->coef < 0.0) - { - if (rhs_started) rhs << "+ "; - if (it->coef != -1.0) - { - rhs << -it->coef; - } - rhs << it->name << " "; - rhs_started = true; - } - } - } - eq << lhs.str() << "= " << rhs.str(); - return (eq.str()); + /* + * Returns equation + * Also returns arrays of species and stoichiometry in stoichiometry + */ + stoichiometry.clear(); + std::ostringstream eq, lhs, rhs; + int j = -1; + class phase *phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE); + bool rhs_started = false; + bool lhs_started = false; + if (phase_ptr != NULL) { + std::vector::iterator it = phase_ptr->rxn.Get_tokens().begin(); + for (; it->name != NULL; it++) { + if (!lhs_started) { + std::pair item(phase_ptr->formula, it->coef); + stoichiometry.push_back(item); + } else { + std::pair item(it->name, it->coef); + stoichiometry.push_back(item); + } + if (it->coef < 0.0) { + if (lhs_started) + lhs << "+ "; + if (it->coef != -1.0) { + lhs << -it->coef; + } + lhs << it->name << " "; + lhs_started = true; + } else if (it->coef > 0.0) { + if (rhs_started) + rhs << "+ "; + if (it->coef != 1.0) { + rhs << it->coef; + } + rhs << it->name << " "; + rhs_started = true; + } + } + } + eq << lhs.str() << "= " << rhs.str(); + return (eq.str()); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_elements(void) +std::string Phreeqc::species_equation( + std::string species_name, + std::vector> &stoichiometry) /* ---------------------------------------------------------------------- */ { - int i; - LDBLE t; - char name[MAX_LENGTH]; - class master* master_ptr; - - /* - * Include H and O - */ - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate("H"); - sys[count_sys].moles = total_h_x; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("dis"); - count_sys++; - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate("O"); - sys[count_sys].moles = total_o_x; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("dis"); - count_sys++;; - /* - * Include H(1) and O(-2) - */ - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate("H(1)"); - sys[count_sys].moles = solution_sum_secondary("H(1)"); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("dis"); - count_sys++; - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate("O(-2)"); - sys[count_sys].moles = solution_sum_secondary("O(-2)"); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("dis"); - count_sys++; - for (i = 0; i < (int)master.size(); i++) - { - master_ptr = master[i]; - if (master_ptr->primary == TRUE && master_ptr->total_primary <= 0) - continue; - if (master_ptr->in == FALSE - && (master_ptr->primary == FALSE - || master_ptr->total_primary == 0)) - continue; - /* - * H and O - */ - if (master_ptr->s == s_hplus) - { - continue; - } - else if (master_ptr->s == s_h2o) - { - continue; - } - if (master_ptr->primary == TRUE) - { - if (master_ptr->total_primary > 0) - { - t = master_ptr->total_primary; - /* - * Not a redox element - */ - } - else if (master_ptr->s->secondary == NULL) - { - t = master_ptr->total; - /* - * Redox element, need to sum totals of all redox states - */ - } - else - { - t = 0; - for (size_t j = master_ptr->number + 1; - master[j]->elt->primary == master_ptr; j++) - { - t += master[j]->total; - } - } - /* - * Secondary master species - */ - } - else - { - t = master_ptr->total; - } - Utilities::strcpy_safe(name, MAX_LENGTH, master[i]->elt->name); - count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(name); - sys[count_sys].moles = t; - sys_tot += sys[count_sys].moles; - if (master[i]->s->type <= SOLID) - { - sys[count_sys].type = string_duplicate("dis"); - } - else if (master[i]->s->type == EX) - { - sys[count_sys].type = string_duplicate("ex"); - } - else if (master[i]->s->type == SURF || master[i]->s->type == SURF_PSI) - { - sys[count_sys].type = string_duplicate("surf"); - } - } - return (OK); + /* + * Returns equation + * Also returns arrays of species and stoichiometry in stoichiometry + */ + stoichiometry.clear(); + std::ostringstream eq, lhs, rhs; + ; + class species *s_ptr = s_search(species_name.c_str()); + bool rhs_started = false; + bool lhs_started = false; + if (s_ptr != NULL) { + std::vector::iterator it = s_ptr->rxn.Get_tokens().begin(); + for (; it->name != NULL; it++) { + std::pair item(it->name, it->coef); + stoichiometry.push_back(item); + if (it->coef > 0.0) { + if (lhs_started) + lhs << "+ "; + if (it->coef != 1.0) { + lhs << it->coef; + } + lhs << it->name << " "; + lhs_started = true; + } else if (it->coef < 0.0) { + if (rhs_started) + rhs << "+ "; + if (it->coef != -1.0) { + rhs << -it->coef; + } + rhs << it->name << " "; + rhs_started = true; + } + } + } + eq << lhs.str() << "= " << rhs.str(); + return (eq.str()); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_si(void) +int Phreeqc::system_total_elements(void) /* ---------------------------------------------------------------------- */ { - int i; - LDBLE si, iap; - class rxn_token* rxn_ptr; - char name[MAX_LENGTH]; + int i; + LDBLE t; + char name[MAX_LENGTH]; + class master *master_ptr; - sys_tot = -999.9; - for (i = 0; i < (int)phases.size(); i++) - { - if (phases[i]->in == FALSE || phases[i]->type != SOLID) - continue; - /* - * Print saturation index - */ - iap = 0.0; - for (rxn_ptr = &phases[i]->rxn_x.token[0] + 1; rxn_ptr->s != NULL; - rxn_ptr++) - { - iap += rxn_ptr->s->la * rxn_ptr->coef; - } - si = -phases[i]->lk + iap; - Utilities::strcpy_safe(name, MAX_LENGTH, phases[i]->name); - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(name); - sys[count_sys].moles = si; - if (si > sys_tot) - sys_tot = si; - sys[count_sys].type = string_duplicate("phase"); - } - return (OK); + /* + * Include H and O + */ + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate("H"); + sys[count_sys].moles = total_h_x; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("dis"); + count_sys++; + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate("O"); + sys[count_sys].moles = total_o_x; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("dis"); + count_sys++; + ; + /* + * Include H(1) and O(-2) + */ + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate("H(1)"); + sys[count_sys].moles = solution_sum_secondary("H(1)"); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("dis"); + count_sys++; + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate("O(-2)"); + sys[count_sys].moles = solution_sum_secondary("O(-2)"); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("dis"); + count_sys++; + for (i = 0; i < (int)master.size(); i++) { + master_ptr = master[i]; + if (master_ptr->primary == TRUE && master_ptr->total_primary <= 0) + continue; + if (master_ptr->in == FALSE && + (master_ptr->primary == FALSE || master_ptr->total_primary == 0)) + continue; + /* + * H and O + */ + if (master_ptr->s == s_hplus) { + continue; + } else if (master_ptr->s == s_h2o) { + continue; + } + if (master_ptr->primary == TRUE) { + if (master_ptr->total_primary > 0) { + t = master_ptr->total_primary; + /* + * Not a redox element + */ + } else if (master_ptr->s->secondary == NULL) { + t = master_ptr->total; + /* + * Redox element, need to sum totals of all redox states + */ + } else { + t = 0; + for (size_t j = master_ptr->number + 1; + master[j]->elt->primary == master_ptr; j++) { + t += master[j]->total; + } + } + /* + * Secondary master species + */ + } else { + t = master_ptr->total; + } + Utilities::strcpy_safe(name, MAX_LENGTH, master[i]->elt->name); + count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(name); + sys[count_sys].moles = t; + sys_tot += sys[count_sys].moles; + if (master[i]->s->type <= SOLID) { + sys[count_sys].type = string_duplicate("dis"); + } else if (master[i]->s->type == EX) { + sys[count_sys].type = string_duplicate("ex"); + } else if (master[i]->s->type == SURF || master[i]->s->type == SURF_PSI) { + sys[count_sys].type = string_duplicate("surf"); + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_aq(void) +int Phreeqc::system_total_si(void) /* ---------------------------------------------------------------------- */ { -/* - * Provides total moles in system and lists of species/phases in sort order - */ - int i; -/* - * find total moles in aq, surface, and exchange - */ - for (i = 0; i < (int)this->s_x.size(); i++) - { - //if (s_x[i]->type != AQ) - if (s_x[i]->type > HPLUS) - continue; - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(s_x[i]->name); - sys[count_sys].moles = s_x[i]->moles; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("aq"); - } - return (OK); + int i; + LDBLE si, iap; + class rxn_token *rxn_ptr; + char name[MAX_LENGTH]; + + sys_tot = -999.9; + for (i = 0; i < (int)phases.size(); i++) { + if (phases[i]->in == FALSE || phases[i]->type != SOLID) + continue; + /* + * Print saturation index + */ + iap = 0.0; + for (rxn_ptr = &phases[i]->rxn_x.token[0] + 1; rxn_ptr->s != NULL; + rxn_ptr++) { + iap += rxn_ptr->s->la * rxn_ptr->coef; + } + si = -phases[i]->lk + iap; + Utilities::strcpy_safe(name, MAX_LENGTH, phases[i]->name); + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(name); + sys[count_sys].moles = si; + if (si > sys_tot) + sys_tot = si; + sys[count_sys].type = string_duplicate("phase"); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_ex(void) +int Phreeqc::system_total_aq(void) /* ---------------------------------------------------------------------- */ { -/* - * Provides total moles in system and lists of species/phases in sort order - */ - int i; -/* - * find total moles in aq, surface, and exchange - */ - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != EX) - continue; - if (s_x[i]->primary != NULL) - continue; - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(s_x[i]->name); - sys[count_sys].moles = s_x[i]->moles; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("ex"); - } - return (OK); + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i; + /* + * find total moles in aq, surface, and exchange + */ + for (i = 0; i < (int)this->s_x.size(); i++) { + // if (s_x[i]->type != AQ) + if (s_x[i]->type > HPLUS) + continue; + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(s_x[i]->name); + sys[count_sys].moles = s_x[i]->moles; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("aq"); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_surf(void) +int Phreeqc::system_total_ex(void) /* ---------------------------------------------------------------------- */ { -/* - * Provides total moles in system and lists of species/phases in sort order - */ - int i; -/* - * find total moles in aq, surface, and exchange - */ - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != SURF) - continue; - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(s_x[i]->name); - sys[count_sys].moles = s_x[i]->moles; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("surf"); - } - return (OK); -} -/* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_gas(void) -/* ---------------------------------------------------------------------- */ -{ -/* - * Provides total moles in system and lists of species/phases in sort order - */ - int i; - -/* - * find total in gas phase - */ - if (use.Get_gas_phase_ptr() == NULL) - return (OK); - cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); - for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) - { - class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), - &i, FALSE); - assert(phase_ptr); - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(phase_ptr->name); - sys[count_sys].moles = phase_ptr->moles_x; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("gas"); - } - return (OK); -} -/* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_equi(void) -/* ---------------------------------------------------------------------- */ -{ -/* - * Equilibrium phases - */ - if (use.Get_pp_assemblage_ptr() == NULL) - return (OK); - std::map comps = use.Get_pp_assemblage_ptr()->Get_pp_assemblage_comps(); - std::map ::iterator it = comps.begin(); - for ( ; it != comps.end(); it++) - { - cxxPPassemblageComp *comp_ptr = &(it->second); - int l; - class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(phase_ptr->name); - sys[count_sys].moles = equi_phase(sys[count_sys].name); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("equi"); - } - return (OK); -} -/* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_kin(void) -/* ---------------------------------------------------------------------- */ -{ -/* - * Equilibrium phases - */ - if (use.Get_kinetics_ptr() == NULL) - return (OK); - std::vector comps = use.Get_kinetics_ptr()->Get_kinetics_comps(); - for (size_t i=0 ; i < comps.size(); i++) - { - cxxKineticsComp *comp_ptr = &comps[i]; - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str()); - sys[count_sys].moles = comp_ptr->Get_m(); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("kin"); - } - return (OK); -} -/* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_ss(void) -/* ---------------------------------------------------------------------- */ -{ -/* - * Provides total moles in system and lists of species/phases in sort order - */ - -/* - * Solid solutions - */ - if (use.Get_ss_assemblage_ptr() == NULL) - return (OK); - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t k = 0; k < ss_ptrs.size(); k++) - { - cxxSS *ss_ptr = ss_ptrs[k]; - for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); - int l; - class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(phase_ptr->name); - sys[count_sys].moles = comp_ptr->Get_moles(); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("s_s"); - } - } - return (OK); -} -/* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_elt(const char *total_name) -/* ---------------------------------------------------------------------- */ -{ -/* - * Provides total moles in system and lists of species/phases in sort order - */ - int i, j, k; - LDBLE molality, moles_excess, moles_surface, mass_water_surface; - char name[MAX_LENGTH]; - -/* - * find total moles in aq, surface, and exchange - */ - for (i = 0; i < (int)this->s_x.size(); i++) - { - count_elts = 0; - paren_count = 0; - add_elt_list(s_x[i]->next_elt, s_x[i]->moles); - - elt_list_combine(); - /* - * Look for element - */ - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(s_x[i]->name); - sys[count_sys].moles = elt_list[j].coef; - sys_tot += sys[count_sys].moles; - if (s_x[i]->type == AQ) - { - sys[count_sys].type = string_duplicate("aq"); - } - else if (s_x[i]->type == EX) - { - sys[count_sys].type = string_duplicate("ex"); - /* subtract again the dummy moles of primary exchange species... */ - if (s_x[i]->primary != NULL) - { - sys_tot -= elt_list[j].coef; - } - } - else if (s_x[i]->type == SURF) - { - sys[count_sys].type = string_duplicate("surf"); - } - else if (s_x[i]->type == HPLUS) - { - sys[count_sys].type = string_duplicate("aq"); - /* sys[count_sys].moles = total_h_x; */ - } - else if (s_x[i]->type == H2O) - { - sys[count_sys].type = string_duplicate("aq"); - /* sys[count_sys].moles = total_o_x; */ - } - else - { - error_msg("System_total", STOP); - } - break; - } - } - } - if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) - { - /* - * Find position of component in surface charge data - */ - i = -1; - for (k = 0; k < count_unknowns; k++) - { - if (x[k]->type != SURFACE_CB) - continue; - cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); - i++; - /* - * Loop through all surface components, calculate each H2O surface (diffuse layer), - * H2O aq, and H2O bulk (diffuse layers plus aqueous). - */ - mass_water_surface = charge_ptr->Get_mass_water(); - count_elts = 0; - paren_count = 0; - for (j = 0; j < (int)this->s_x.size(); j++) - { - if (s_x[j]->type > HPLUS) - continue; - molality = under(s_x[j]->lm); - moles_excess = - mass_water_aq_x * molality * - (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl + - mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - - 1)); - moles_surface = mass_water_surface * molality + moles_excess; - /* - * Accumulate elements in diffuse layer - */ - add_elt_list(s_x[j]->next_elt, moles_surface); - } - elt_list_combine(); - /* - * Print totals - */ - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - Utilities::strcpy_safe(name, MAX_LENGTH, x[k]->master[0]->elt->name); - replace("_psi", "", name); - sys[count_sys].name = string_duplicate(name); - sys[count_sys].moles = elt_list[j].coef; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("diff"); - break; - } - } - } - } -/* - * find total moles in mineral phases - */ - if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL) - { - for (i = 0; i < count_unknowns; i++) - { - if (x[i]->type != PP) - continue; - //std::map::iterator it; - //it = pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name); - cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr; - //if (it->second.Get_add_formula().size() > 0) - if (comp_ptr->Get_add_formula().size() > 0) - continue; - count_elts = 0; - paren_count = 0; - int j; - //class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE); - class phase * phase_ptr = x[i]->phase; - add_elt_list(phase_ptr->next_elt, x[i]->moles); - elt_list_combine(); - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(phase_ptr->name); - sys[count_sys].moles = elt_list[j].coef; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("equi"); - break; - } - } - } - } -/* - * Solid solutions - */ - if (use.Get_ss_assemblage_ptr() != NULL) - { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t k = 0; k < ss_ptrs.size(); k++) - { - cxxSS *ss_ptr = ss_ptrs[k]; - if (ss_ptr->Get_ss_in()) - { - for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); - int l; - class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - count_elts = 0; - paren_count = 0; - add_elt_list(phase_ptr->next_elt, - comp_ptr->Get_moles()); - elt_list_combine(); - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = - string_duplicate(phase_ptr->name); - sys[count_sys].moles = elt_list[j].coef; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("s_s"); - break; - } - } - } - } - } - } -/* - * find total in gas phase - */ - if (use.Get_gas_phase_ptr() != NULL) - { - cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); - for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) - { - class phase *phase_ptr = - phase_bsearch(gas_phase_ptr->Get_gas_comps()[i].Get_phase_name().c_str(), &k, FALSE); - assert(phase_ptr); - if (phase_ptr->in == TRUE) - { - count_elts = 0; - paren_count = 0; - add_elt_list(phase_ptr->next_elt, phase_ptr->moles_x); - elt_list_combine(); - /* - * Look for element - */ - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(phase_ptr->name); - sys[count_sys].moles = elt_list[j].coef; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("gas"); - break; - } - } - } - } - } - return (OK); + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i; + /* + * find total moles in aq, surface, and exchange + */ + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != EX) + continue; + if (s_x[i]->primary != NULL) + continue; + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(s_x[i]->name); + sys[count_sys].moles = s_x[i]->moles; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("ex"); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_elt_secondary(const char *total_name) +int Phreeqc::system_total_surf(void) /* ---------------------------------------------------------------------- */ { -/* - * Provides total moles in system and lists of species/phases in sort order - */ - int i, j, k, l; - LDBLE molality, moles_excess, moles_surface, mass_water_surface, sum, - coef; - char name[MAX_LENGTH]; -/* - * find total moles in aq, surface, and exchange - */ - for (i = 0; i < (int)this->s_x.size(); i++) - { - count_elts = 0; - paren_count = 0; - if (s_x[i]->next_secondary.size() != 0) - { - add_elt_list(s_x[i]->next_secondary, s_x[i]->moles); - } - else - { - add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles); - } - elt_list_combine(); - /* - * Look for element - */ - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(s_x[i]->name); - sys[count_sys].moles = elt_list[j].coef; - sys_tot += sys[count_sys].moles; - if (s_x[i]->type == AQ) - { - sys[count_sys].type = string_duplicate("aq"); - } - else if (s_x[i]->type == EX) - { - sys[count_sys].type = string_duplicate("ex"); - } - else if (s_x[i]->type == SURF) - { - sys[count_sys].type = string_duplicate("surf"); - } - else if (s_x[i]->type == HPLUS) - { - sys[count_sys].type = string_duplicate("aq"); - /* sys[count_sys].moles = total_h_x; */ - } - else if (s_x[i]->type == H2O) - { - sys[count_sys].type = string_duplicate("aq"); - /* sys[count_sys].moles = total_o_x; */ - } - else - { - error_msg("System_total", STOP); - } - break; - } - } - } - if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) - { - /* - * Find position of component in surface charge data - */ - i = -1; - for (k = 0; k < count_unknowns; k++) - { - if (x[k]->type != SURFACE_CB) - continue; - cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); - i++; - /* - * Loop through all surface components, calculate each H2O surface (diffuse layer), - * H2O aq, and H2O bulk (diffuse layers plus aqueous). - */ - mass_water_surface = charge_ptr->Get_mass_water(); - sum = 0; - for (j = 0; j < (int)this->s_x.size(); j++) - { - count_elts = 0; - paren_count = 0; - if (s_x[i]->next_secondary.size() != 0) - { - add_elt_list(s_x[i]->next_secondary, 1); - } - else - { - add_elt_list(s_x[i]->next_sys_total, 1); - } - for (l = 0; l < count_elts; l++) - { - if (strcmp(elt_list[l].elt->name, total_name) == 0) - { - coef = elt_list[l].coef; - if (s_x[j]->type > H2O) - continue; - molality = under(s_x[j]->lm); - moles_excess = - mass_water_aq_x * molality * - charge_ptr->Get_g_map()[s_x[j]->z].Get_g(); - moles_surface = - mass_water_surface * molality + moles_excess; - sum += moles_surface * coef; - break; - } - } - if (l >= count_elts) - continue; - Utilities::strcpy_safe(name, MAX_LENGTH, x[k]->master[0]->elt->name); - replace("_psi", "", name); - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(name); - sys[count_sys].moles = sum; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("diff"); - break; - } - } - } -/* - * find total moles in mineral phases - */ - if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL) - { - for (i = 0; i < count_unknowns; i++) - { - if (x[i]->type != PP) - continue; - //std::map::iterator it; - //it = pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name); - cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr; - //if (it->second.Get_add_formula().size() > 0) - if (comp_ptr->Get_add_formula().size() > 0) - continue; - count_elts = 0; - paren_count = 0; - int j; - //class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE); - class phase * phase_ptr = x[i]->phase; - add_elt_list(phase_ptr->next_sys_total, x[i]->moles); - elt_list_combine(); - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = - string_duplicate(phase_ptr->name); - sys[count_sys].moles = elt_list[j].coef; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("equi"); - break; - } - } - } - } -/* - * Solid solutions - */ - if (use.Get_ss_assemblage_ptr() != NULL) - { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t i = 0; i < ss_ptrs.size(); i++) - { - cxxSS *ss_ptr = ss_ptrs[i]; - if (ss_ptr->Get_ss_in()) - { - for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]); - int l; - class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - count_elts = 0; - paren_count = 0; - add_elt_list(phase_ptr->next_sys_total, - comp_ptr->Get_moles()); - elt_list_combine(); - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = - string_duplicate(phase_ptr->name); - sys[count_sys].moles = elt_list[j].coef; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("s_s"); - break; - } - } - } - } - } - } -/* - * find total in gas phase - */ - if (use.Get_gas_phase_ptr() != NULL) - { - cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); - for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) - { - class phase *phase_ptr = - phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); - assert(phase_ptr); - if (phase_ptr->in == TRUE) - { - count_elts = 0; - paren_count = 0; - add_elt_list(phase_ptr->next_sys_total, - phase_ptr->moles_x); + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i; + /* + * find total moles in aq, surface, and exchange + */ + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != SURF) + continue; + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(s_x[i]->name); + sys[count_sys].moles = s_x[i]->moles; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("surf"); + } + return (OK); +} +/* ---------------------------------------------------------------------- */ +int Phreeqc::system_total_gas(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i; - elt_list_combine(); - /* - * Look for element - */ - for (size_t j1 = 0; j1 < (size_t) count_elts; j1++) - { - if (strcmp(elt_list[j1].elt->name, total_name) == 0) - { - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = - string_duplicate(phase_ptr->name); - sys[count_sys].moles = elt_list[j1].coef; - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("gas"); - break; - } - } - } - } - } - return (OK); + /* + * find total in gas phase + */ + if (use.Get_gas_phase_ptr() == NULL) + return (OK); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { + class phase *phase_ptr = phase_bsearch( + gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); + assert(phase_ptr); + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = phase_ptr->moles_x; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("gas"); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -solution_number(void) +int Phreeqc::system_total_equi(void) /* ---------------------------------------------------------------------- */ { - Phreeqc * PhreeqcPtr = this; - int soln_no = -999; - if (PhreeqcPtr->state == TRANSPORT) - { - soln_no = PhreeqcPtr->cell_no; - } - else if (PhreeqcPtr->state == PHAST) - { - soln_no = PhreeqcPtr->cell_no; - } - else if (PhreeqcPtr->state == ADVECTION) - { - soln_no = PhreeqcPtr->cell_no; - } - else if (PhreeqcPtr->state < REACTION) - { - soln_no = PhreeqcPtr->use.Get_solution_ptr()->Get_n_user(); - } - else - { - if (PhreeqcPtr->use.Get_mix_in()) - { - soln_no = PhreeqcPtr->use.Get_n_mix_user(); - } - else - { - soln_no = PhreeqcPtr->use.Get_n_solution_user(); - } - } - return soln_no; + /* + * Equilibrium phases + */ + if (use.Get_pp_assemblage_ptr() == NULL) + return (OK); + std::map comps = + use.Get_pp_assemblage_ptr()->Get_pp_assemblage_comps(); + std::map::iterator it = comps.begin(); + for (; it != comps.end(); it++) { + cxxPPassemblageComp *comp_ptr = &(it->second); + int l; + class phase *phase_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = equi_phase(sys[count_sys].name); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("equi"); + } + return (OK); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -solution_sum_secondary(const char *total_name) +int Phreeqc::system_total_kin(void) /* ---------------------------------------------------------------------- */ { -/* - * Provides total moles in system and lists of species/phases in sort order - */ - int i, j; - LDBLE sum; -/* - * find total moles in aq, surface, and exchange - */ - sum = 0; - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type > H2O) - continue; - count_elts = 0; - paren_count = 0; - if (s_x[i]->next_secondary.size() != 0) - { - add_elt_list(s_x[i]->next_secondary, s_x[i]->moles); - } - else - { - add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles); - } - elt_list_combine(); - /* - * Look for element - */ - for (j = 0; j < count_elts; j++) - { - if (strcmp(elt_list[j].elt->name, total_name) == 0) - { - sum += elt_list[j].coef; - break; - } - } - } - return (sum); + /* + * Equilibrium phases + */ + if (use.Get_kinetics_ptr() == NULL) + return (OK); + std::vector comps = + use.Get_kinetics_ptr()->Get_kinetics_comps(); + for (size_t i = 0; i < comps.size(); i++) { + cxxKineticsComp *comp_ptr = &comps[i]; + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str()); + sys[count_sys].moles = comp_ptr->Get_m(); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("kin"); + } + return (OK); +} +/* ---------------------------------------------------------------------- */ +int Phreeqc::system_total_ss(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Provides total moles in system and lists of species/phases in sort order + */ + + /* + * Solid solutions + */ + if (use.Get_ss_assemblage_ptr() == NULL) + return (OK); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t k = 0; k < ss_ptrs.size(); k++) { + cxxSS *ss_ptr = ss_ptrs[k]; + for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + int l; + class phase *phase_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = comp_ptr->Get_moles(); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("s_s"); + } + } + return (OK); +} +/* ---------------------------------------------------------------------- */ +int Phreeqc::system_total_elt(const char *total_name) +/* ---------------------------------------------------------------------- */ +{ + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i, j, k; + LDBLE molality, moles_excess, moles_surface, mass_water_surface; + char name[MAX_LENGTH]; + + /* + * find total moles in aq, surface, and exchange + */ + for (i = 0; i < (int)this->s_x.size(); i++) { + count_elts = 0; + paren_count = 0; + add_elt_list(s_x[i]->next_elt, s_x[i]->moles); + + elt_list_combine(); + /* + * Look for element + */ + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(s_x[i]->name); + sys[count_sys].moles = elt_list[j].coef; + sys_tot += sys[count_sys].moles; + if (s_x[i]->type == AQ) { + sys[count_sys].type = string_duplicate("aq"); + } else if (s_x[i]->type == EX) { + sys[count_sys].type = string_duplicate("ex"); + /* subtract again the dummy moles of primary exchange species... */ + if (s_x[i]->primary != NULL) { + sys_tot -= elt_list[j].coef; + } + } else if (s_x[i]->type == SURF) { + sys[count_sys].type = string_duplicate("surf"); + } else if (s_x[i]->type == HPLUS) { + sys[count_sys].type = string_duplicate("aq"); + /* sys[count_sys].moles = total_h_x; */ + } else if (s_x[i]->type == H2O) { + sys[count_sys].type = string_duplicate("aq"); + /* sys[count_sys].moles = total_o_x; */ + } else { + error_msg("System_total", STOP); + } + break; + } + } + } + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) { + /* + * Find position of component in surface charge data + */ + i = -1; + for (k = 0; k < count_unknowns; k++) { + if (x[k]->type != SURFACE_CB) + continue; + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); + i++; + /* + * Loop through all surface components, calculate each H2O surface + * (diffuse layer), H2O aq, and H2O bulk (diffuse layers plus aqueous). + */ + mass_water_surface = charge_ptr->Get_mass_water(); + count_elts = 0; + paren_count = 0; + for (j = 0; j < (int)this->s_x.size(); j++) { + if (s_x[j]->type > HPLUS) + continue; + molality = under(s_x[j]->lm); + moles_excess = + mass_water_aq_x * molality * + (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl + + mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - 1)); + moles_surface = mass_water_surface * molality + moles_excess; + /* + * Accumulate elements in diffuse layer + */ + add_elt_list(s_x[j]->next_elt, moles_surface); + } + elt_list_combine(); + /* + * Print totals + */ + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + Utilities::strcpy_safe(name, MAX_LENGTH, x[k]->master[0]->elt->name); + replace("_psi", "", name); + sys[count_sys].name = string_duplicate(name); + sys[count_sys].moles = elt_list[j].coef; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("diff"); + break; + } + } + } + } + /* + * find total moles in mineral phases + */ + if (use.Get_pp_assemblage_in() == TRUE && + use.Get_pp_assemblage_ptr() != NULL) { + for (i = 0; i < count_unknowns; i++) { + if (x[i]->type != PP) + continue; + // std::map::iterator it; + // it = + // pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name); + cxxPPassemblageComp *comp_ptr = + (cxxPPassemblageComp *)x[i]->pp_assemblage_comp_ptr; + // if (it->second.Get_add_formula().size() > 0) + if (comp_ptr->Get_add_formula().size() > 0) + continue; + count_elts = 0; + paren_count = 0; + int j; + // class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, + // &j, FALSE); + class phase *phase_ptr = x[i]->phase; + add_elt_list(phase_ptr->next_elt, x[i]->moles); + elt_list_combine(); + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = elt_list[j].coef; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("equi"); + break; + } + } + } + } + /* + * Solid solutions + */ + if (use.Get_ss_assemblage_ptr() != NULL) { + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t k = 0; k < ss_ptrs.size(); k++) { + cxxSS *ss_ptr = ss_ptrs[k]; + if (ss_ptr->Get_ss_in()) { + for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + int l; + class phase *phase_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + count_elts = 0; + paren_count = 0; + add_elt_list(phase_ptr->next_elt, comp_ptr->Get_moles()); + elt_list_combine(); + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = elt_list[j].coef; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("s_s"); + break; + } + } + } + } + } + } + /* + * find total in gas phase + */ + if (use.Get_gas_phase_ptr() != NULL) { + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) { + class phase *phase_ptr = phase_bsearch( + gas_phase_ptr->Get_gas_comps()[i].Get_phase_name().c_str(), &k, + FALSE); + assert(phase_ptr); + if (phase_ptr->in == TRUE) { + count_elts = 0; + paren_count = 0; + add_elt_list(phase_ptr->next_elt, phase_ptr->moles_x); + elt_list_combine(); + /* + * Look for element + */ + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = elt_list[j].coef; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("gas"); + break; + } + } + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_species_compare(const void *ptr1, const void *ptr2) +int Phreeqc::system_total_elt_secondary(const char *total_name) /* ---------------------------------------------------------------------- */ { - const class system_species *a, *b; + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i, j, k, l; + LDBLE molality, moles_excess, moles_surface, mass_water_surface, sum, coef; + char name[MAX_LENGTH]; + /* + * find total moles in aq, surface, and exchange + */ + for (i = 0; i < (int)this->s_x.size(); i++) { + count_elts = 0; + paren_count = 0; + if (s_x[i]->next_secondary.size() != 0) { + add_elt_list(s_x[i]->next_secondary, s_x[i]->moles); + } else { + add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles); + } + elt_list_combine(); + /* + * Look for element + */ + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(s_x[i]->name); + sys[count_sys].moles = elt_list[j].coef; + sys_tot += sys[count_sys].moles; + if (s_x[i]->type == AQ) { + sys[count_sys].type = string_duplicate("aq"); + } else if (s_x[i]->type == EX) { + sys[count_sys].type = string_duplicate("ex"); + } else if (s_x[i]->type == SURF) { + sys[count_sys].type = string_duplicate("surf"); + } else if (s_x[i]->type == HPLUS) { + sys[count_sys].type = string_duplicate("aq"); + /* sys[count_sys].moles = total_h_x; */ + } else if (s_x[i]->type == H2O) { + sys[count_sys].type = string_duplicate("aq"); + /* sys[count_sys].moles = total_o_x; */ + } else { + error_msg("System_total", STOP); + } + break; + } + } + } + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) { + /* + * Find position of component in surface charge data + */ + i = -1; + for (k = 0; k < count_unknowns; k++) { + if (x[k]->type != SURFACE_CB) + continue; + cxxSurfaceCharge *charge_ptr = + use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); + i++; + /* + * Loop through all surface components, calculate each H2O surface + * (diffuse layer), H2O aq, and H2O bulk (diffuse layers plus aqueous). + */ + mass_water_surface = charge_ptr->Get_mass_water(); + sum = 0; + for (j = 0; j < (int)this->s_x.size(); j++) { + count_elts = 0; + paren_count = 0; + if (s_x[i]->next_secondary.size() != 0) { + add_elt_list(s_x[i]->next_secondary, 1); + } else { + add_elt_list(s_x[i]->next_sys_total, 1); + } + for (l = 0; l < count_elts; l++) { + if (strcmp(elt_list[l].elt->name, total_name) == 0) { + coef = elt_list[l].coef; + if (s_x[j]->type > H2O) + continue; + molality = under(s_x[j]->lm); + moles_excess = mass_water_aq_x * molality * + charge_ptr->Get_g_map()[s_x[j]->z].Get_g(); + moles_surface = mass_water_surface * molality + moles_excess; + sum += moles_surface * coef; + break; + } + } + if (l >= count_elts) + continue; + Utilities::strcpy_safe(name, MAX_LENGTH, x[k]->master[0]->elt->name); + replace("_psi", "", name); + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(name); + sys[count_sys].moles = sum; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("diff"); + break; + } + } + } + /* + * find total moles in mineral phases + */ + if (use.Get_pp_assemblage_in() == TRUE && + use.Get_pp_assemblage_ptr() != NULL) { + for (i = 0; i < count_unknowns; i++) { + if (x[i]->type != PP) + continue; + // std::map::iterator it; + // it = + // pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name); + cxxPPassemblageComp *comp_ptr = + (cxxPPassemblageComp *)x[i]->pp_assemblage_comp_ptr; + // if (it->second.Get_add_formula().size() > 0) + if (comp_ptr->Get_add_formula().size() > 0) + continue; + count_elts = 0; + paren_count = 0; + int j; + // class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, + // &j, FALSE); + class phase *phase_ptr = x[i]->phase; + add_elt_list(phase_ptr->next_sys_total, x[i]->moles); + elt_list_combine(); + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = elt_list[j].coef; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("equi"); + break; + } + } + } + } + /* + * Solid solutions + */ + if (use.Get_ss_assemblage_ptr() != NULL) { + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t i = 0; i < ss_ptrs.size(); i++) { + cxxSS *ss_ptr = ss_ptrs[i]; + if (ss_ptr->Get_ss_in()) { + for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]); + int l; + class phase *phase_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + count_elts = 0; + paren_count = 0; + add_elt_list(phase_ptr->next_sys_total, comp_ptr->Get_moles()); + elt_list_combine(); + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = elt_list[j].coef; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("s_s"); + break; + } + } + } + } + } + } + /* + * find total in gas phase + */ + if (use.Get_gas_phase_ptr() != NULL) { + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { + class phase *phase_ptr = phase_bsearch( + gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, + FALSE); + assert(phase_ptr); + if (phase_ptr->in == TRUE) { + count_elts = 0; + paren_count = 0; + add_elt_list(phase_ptr->next_sys_total, phase_ptr->moles_x); - a = (const class system_species *) ptr1; - b = (const class system_species *) ptr2; - if (a->moles < b->moles) - return (1); - if (a->moles > b->moles) - return (-1); - return (0); + elt_list_combine(); + /* + * Look for element + */ + for (size_t j1 = 0; j1 < (size_t)count_elts; j1++) { + if (strcmp(elt_list[j1].elt->name, total_name) == 0) { + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = elt_list[j1].coef; + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("gas"); + break; + } + } + } + } + } + return (OK); } -int Phreeqc:: -system_species_compare_name(const void* ptr1, const void* ptr2) +/* ---------------------------------------------------------------------- */ +int Phreeqc::solution_number(void) /* ---------------------------------------------------------------------- */ { - const class system_species* a, * b; - - a = (const class system_species*)ptr1; - b = (const class system_species*)ptr2; - return (strncmp(a->name, b->name, MAX_LENGTH)); + Phreeqc *PhreeqcPtr = this; + int soln_no = -999; + if (PhreeqcPtr->state == TRANSPORT) { + soln_no = PhreeqcPtr->cell_no; + } else if (PhreeqcPtr->state == PHAST) { + soln_no = PhreeqcPtr->cell_no; + } else if (PhreeqcPtr->state == ADVECTION) { + soln_no = PhreeqcPtr->cell_no; + } else if (PhreeqcPtr->state < REACTION) { + soln_no = PhreeqcPtr->use.Get_solution_ptr()->Get_n_user(); + } else { + if (PhreeqcPtr->use.Get_mix_in()) { + soln_no = PhreeqcPtr->use.Get_n_mix_user(); + } else { + soln_no = PhreeqcPtr->use.Get_n_solution_user(); + } + } + return soln_no; +} +/* ---------------------------------------------------------------------- */ +LDBLE Phreeqc::solution_sum_secondary(const char *total_name) +/* ---------------------------------------------------------------------- */ +{ + /* + * Provides total moles in system and lists of species/phases in sort order + */ + int i, j; + LDBLE sum; + /* + * find total moles in aq, surface, and exchange + */ + sum = 0; + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type > H2O) + continue; + count_elts = 0; + paren_count = 0; + if (s_x[i]->next_secondary.size() != 0) { + add_elt_list(s_x[i]->next_secondary, s_x[i]->moles); + } else { + add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles); + } + elt_list_combine(); + /* + * Look for element + */ + for (j = 0; j < count_elts; j++) { + if (strcmp(elt_list[j].elt->name, total_name) == 0) { + sum += elt_list[j].coef; + break; + } + } + } + return (sum); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -system_total_solids(cxxExchange *exchange_ptr, - cxxPPassemblage *pp_assemblage_ptr, - cxxGasPhase *gas_phase_ptr, - cxxSSassemblage *ss_assemblage_ptr, - cxxSurface *surface_ptr) +int Phreeqc::system_species_compare(const void *ptr1, const void *ptr2) /* ---------------------------------------------------------------------- */ { -/* - * Provides total moles in solid phases - */ - count_elts = 0; - paren_count = 0; -/* - * find total moles in exchanger - */ - if (exchange_ptr != NULL) - { - for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++) - { - add_elt_list(exchange_ptr->Get_exchange_comps()[i].Get_totals(), 1.0); - } - } - if (surface_ptr != NULL) - { - for (size_t i = 0; i < surface_ptr->Get_surface_comps().size(); i++) - { - add_elt_list(surface_ptr->Get_surface_comps()[i].Get_totals(), 1.0); - } - } - if (ss_assemblage_ptr != NULL) - { - std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); - for (size_t i = 0; i < ss_ptrs.size(); i++) - { - cxxSS *ss_ptr = ss_ptrs[i]; - for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); - int l; - class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - add_elt_list(phase_ptr->next_elt, - comp_ptr->Get_moles()); - } - } - } - if (gas_phase_ptr != NULL) - { - for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) - { - int i; - class phase *phase_ptr = - phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); - add_elt_list(phase_ptr->next_elt, gas_phase_ptr->Get_gas_comps()[j].Get_moles()); - } - } - if (pp_assemblage_ptr != NULL) - { - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - int j; - class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE); - add_elt_list(phase_ptr->next_elt, - it->second.Get_moles()); - } - } - elt_list_combine(); - return (OK); + const class system_species *a, *b; + + a = (const class system_species *)ptr1; + b = (const class system_species *)ptr2; + if (a->moles < b->moles) + return (1); + if (a->moles > b->moles) + return (-1); + return (0); +} +int Phreeqc::system_species_compare_name(const void *ptr1, const void *ptr2) +/* ---------------------------------------------------------------------- */ +{ + const class system_species *a, *b; + + a = (const class system_species *)ptr1; + b = (const class system_species *)ptr2; + return (strncmp(a->name, b->name, MAX_LENGTH)); } -LDBLE Phreeqc:: -iso_value(const char *total_name) +/* ---------------------------------------------------------------------- */ +int Phreeqc::system_total_solids(cxxExchange *exchange_ptr, + cxxPPassemblage *pp_assemblage_ptr, + cxxGasPhase *gas_phase_ptr, + cxxSSassemblage *ss_assemblage_ptr, + cxxSurface *surface_ptr) +/* ---------------------------------------------------------------------- */ { - int j; - char token[MAX_LENGTH]; - char my_total_name[MAX_LENGTH]; - Utilities::strcpy_safe(token, MAX_LENGTH, ""); - Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace(" ","_",my_total_name)); - for (j = 0; j < (int)isotope_ratio.size(); j++) - { - if (isotope_ratio[j]->ratio == MISSING) - continue; - if (strcmp(my_total_name, isotope_ratio[j]->name) != 0) - continue; - return (isotope_ratio[j]->converted_ratio); - } - Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace("[","",my_total_name)); - while (replace("]","",my_total_name)); - Utilities::strcat_safe(token, MAX_LENGTH, "R("); - Utilities::strcat_safe(token, MAX_LENGTH, my_total_name); - Utilities::strcat_safe(token, MAX_LENGTH, ")"); - for (j = 0; j < (int)isotope_ratio.size(); j++) - { - if (isotope_ratio[j]->ratio == MISSING) - continue; - if (strcmp(token, isotope_ratio[j]->name) != 0) - continue; - return (isotope_ratio[j]->converted_ratio); - } - return -1000.; + /* + * Provides total moles in solid phases + */ + count_elts = 0; + paren_count = 0; + /* + * find total moles in exchanger + */ + if (exchange_ptr != NULL) { + for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++) { + add_elt_list(exchange_ptr->Get_exchange_comps()[i].Get_totals(), 1.0); + } + } + if (surface_ptr != NULL) { + for (size_t i = 0; i < surface_ptr->Get_surface_comps().size(); i++) { + add_elt_list(surface_ptr->Get_surface_comps()[i].Get_totals(), 1.0); + } + } + if (ss_assemblage_ptr != NULL) { + std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); + for (size_t i = 0; i < ss_ptrs.size(); i++) { + cxxSS *ss_ptr = ss_ptrs[i]; + for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); + int l; + class phase *phase_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + add_elt_list(phase_ptr->next_elt, comp_ptr->Get_moles()); + } + } + } + if (gas_phase_ptr != NULL) { + for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { + int i; + class phase *phase_ptr = phase_bsearch( + gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, + FALSE); + add_elt_list(phase_ptr->next_elt, + gas_phase_ptr->Get_gas_comps()[j].Get_moles()); + } + } + if (pp_assemblage_ptr != NULL) { + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + int j; + class phase *phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE); + add_elt_list(phase_ptr->next_elt, it->second.Get_moles()); + } + } + elt_list_combine(); + return (OK); } -char * Phreeqc:: -iso_unit(const char *total_name) -{ - int j; - char token[MAX_LENGTH], unit[MAX_LENGTH]; - class master_isotope *master_isotope_ptr; - char my_total_name[MAX_LENGTH]; - Utilities::strcpy_safe(token, MAX_LENGTH, ""); - Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace(" ","_",my_total_name)); - Utilities::strcpy_safe(unit, MAX_LENGTH, "unknown"); - for (j = 0; j < (int)isotope_ratio.size(); j++) - { - if (isotope_ratio[j]->ratio == MISSING) - continue; - if (strcmp(my_total_name, isotope_ratio[j]->name) != 0) - continue; - master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name); - if (master_isotope_ptr != NULL) - { - Utilities::strcpy_safe(unit, MAX_LENGTH, master_isotope_ptr->units); - } - return string_duplicate(unit); - } - Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace("[","",my_total_name)); - while (replace("]","",my_total_name)); - Utilities::strcat_safe(token, MAX_LENGTH, "R("); - Utilities::strcat_safe(token, MAX_LENGTH, my_total_name); - Utilities::strcat_safe(token, MAX_LENGTH, ")"); - for (j = 0; j < (int)isotope_ratio.size(); j++) - { - if (isotope_ratio[j]->ratio == MISSING) - continue; - if (strcmp(token, isotope_ratio[j]->name) != 0) - continue; - master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name); - if (master_isotope_ptr != NULL) - { - Utilities::strcpy_safe(unit, MAX_LENGTH, master_isotope_ptr->units); - } - return string_duplicate(unit); - } - return string_duplicate(unit); +LDBLE Phreeqc::iso_value(const char *total_name) { + int j; + char token[MAX_LENGTH]; + char my_total_name[MAX_LENGTH]; + Utilities::strcpy_safe(token, MAX_LENGTH, ""); + Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); + while (replace(" ", "_", my_total_name)) + ; + for (j = 0; j < (int)isotope_ratio.size(); j++) { + if (isotope_ratio[j]->ratio == MISSING) + continue; + if (strcmp(my_total_name, isotope_ratio[j]->name) != 0) + continue; + return (isotope_ratio[j]->converted_ratio); + } + Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); + while (replace("[", "", my_total_name)) + ; + while (replace("]", "", my_total_name)) + ; + Utilities::strcat_safe(token, MAX_LENGTH, "R("); + Utilities::strcat_safe(token, MAX_LENGTH, my_total_name); + Utilities::strcat_safe(token, MAX_LENGTH, ")"); + for (j = 0; j < (int)isotope_ratio.size(); j++) { + if (isotope_ratio[j]->ratio == MISSING) + continue; + if (strcmp(token, isotope_ratio[j]->name) != 0) + continue; + return (isotope_ratio[j]->converted_ratio); + } + return -1000.; } -int Phreeqc:: -basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase) -{ - return this->basic_interpreter->basic_compile(commands, lnbase, vbase, lpbase); +char *Phreeqc::iso_unit(const char *total_name) { + int j; + char token[MAX_LENGTH], unit[MAX_LENGTH]; + class master_isotope *master_isotope_ptr; + char my_total_name[MAX_LENGTH]; + Utilities::strcpy_safe(token, MAX_LENGTH, ""); + Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); + while (replace(" ", "_", my_total_name)) + ; + Utilities::strcpy_safe(unit, MAX_LENGTH, "unknown"); + for (j = 0; j < (int)isotope_ratio.size(); j++) { + if (isotope_ratio[j]->ratio == MISSING) + continue; + if (strcmp(my_total_name, isotope_ratio[j]->name) != 0) + continue; + master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name); + if (master_isotope_ptr != NULL) { + Utilities::strcpy_safe(unit, MAX_LENGTH, master_isotope_ptr->units); + } + return string_duplicate(unit); + } + Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); + while (replace("[", "", my_total_name)) + ; + while (replace("]", "", my_total_name)) + ; + Utilities::strcat_safe(token, MAX_LENGTH, "R("); + Utilities::strcat_safe(token, MAX_LENGTH, my_total_name); + Utilities::strcat_safe(token, MAX_LENGTH, ")"); + for (j = 0; j < (int)isotope_ratio.size(); j++) { + if (isotope_ratio[j]->ratio == MISSING) + continue; + if (strcmp(token, isotope_ratio[j]->name) != 0) + continue; + master_isotope_ptr = master_isotope_search(isotope_ratio[j]->isotope_name); + if (master_isotope_ptr != NULL) { + Utilities::strcpy_safe(unit, MAX_LENGTH, master_isotope_ptr->units); + } + return string_duplicate(unit); + } + return string_duplicate(unit); } -int Phreeqc:: -basic_run(char *commands, void *lnbase, void *vbase, void *lpbase) -{ - return this->basic_interpreter->basic_run(commands, lnbase, vbase, lpbase); +int Phreeqc::basic_compile(const char *commands, void **lnbase, void **vbase, + void **lpbase) { + return this->basic_interpreter->basic_compile(commands, lnbase, vbase, + lpbase); } -void Phreeqc:: -basic_free(void) -{ - delete this->basic_interpreter; - this->basic_interpreter = NULL; +int Phreeqc::basic_run(char *commands, void *lnbase, void *vbase, + void *lpbase) { + return this->basic_interpreter->basic_run(commands, lnbase, vbase, lpbase); +} + +void Phreeqc::basic_free(void) { + delete this->basic_interpreter; + this->basic_interpreter = NULL; } #if defined(SWIG) || defined(SWIG_IPHREEQC) #include "BasicCallback.h" -double Phreeqc:: -basic_callback(double x1, double x2, const char * str) -{ - if (this->basicCallback) - { - return this->basicCallback->Callback(x1, x2, str); - } - return 0.0; +double Phreeqc::basic_callback(double x1, double x2, const char *str) { + if (this->basicCallback) { + return this->basicCallback->Callback(x1, x2, str); + } + return 0.0; } -#else /* defined(SWIG) || defined(SWIG_IPHREEQC) */ +#else /* defined(SWIG) || defined(SWIG_IPHREEQC) */ #ifdef IPHREEQC_NO_FORTRAN_MODULE -double Phreeqc:: -basic_callback(double x1, double x2, const char * str) +double Phreeqc::basic_callback(double x1, double x2, const char *str) #else -double Phreeqc:: -basic_callback(double x1, double x2, const char * str) +double Phreeqc::basic_callback(double x1, double x2, const char *str) #endif { - double local_x1 = x1; - double local_x2 = x2; + double local_x1 = x1; + double local_x2 = x2; - if (basic_callback_ptr != NULL) - { - return (*basic_callback_ptr) (x1, x2, str, basic_callback_cookie); - } - if (basic_fortran_callback_ptr != NULL) - { + if (basic_callback_ptr != NULL) { + return (*basic_callback_ptr)(x1, x2, str, basic_callback_cookie); + } + if (basic_fortran_callback_ptr != NULL) { #ifdef IPHREEQC_NO_FORTRAN_MODULE - return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str)); + return (*basic_fortran_callback_ptr)(&local_x1, &local_x2, str, + (int)strlen(str)); #else - return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str)); + return (*basic_fortran_callback_ptr)(&local_x1, &local_x2, str, + (int)strlen(str)); #endif - } - return 0; + } + return 0; } -void -Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char *str, void *cookie), void *cookie1) -{ - this->basic_callback_ptr = fcn; - this->basic_callback_cookie = cookie1; +void Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, + const char *str, + void *cookie), + void *cookie1) { + this->basic_callback_ptr = fcn; + this->basic_callback_cookie = cookie1; } #ifdef IPHREEQC_NO_FORTRAN_MODULE -void -Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, size_t l)) -{ - this->basic_fortran_callback_ptr = fcn; +void Phreeqc::register_fortran_basic_callback( + double (*fcn)(double *x1, double *x2, const char *str, size_t l)) { + this->basic_fortran_callback_ptr = fcn; } #else -void -Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, int l)) -{ - this->basic_fortran_callback_ptr = fcn; +void Phreeqc::register_fortran_basic_callback( + double (*fcn)(double *x1, double *x2, const char *str, int l)) { + this->basic_fortran_callback_ptr = fcn; } #endif -#endif /* defined(SWIG) || defined(SWIG_IPHREEQC) */ +#endif /* defined(SWIG) || defined(SWIG_IPHREEQC) */ diff --git a/src/phreeqcpp/cl1.cpp b/src/phreeqcpp/cl1.cpp index 22a748e5..e3d83170 100644 --- a/src/phreeqcpp/cl1.cpp +++ b/src/phreeqcpp/cl1.cpp @@ -460,7 +460,7 @@ cl1(int k, int l, int m, int n, #endif if (kk < 0) { -/* no positive value found in L340 or bypass intermediate verticies */ +/* no positive value found in L340 or bypass intermediate vertices */ *l_kode = 2; goto L590; } diff --git a/src/phreeqcpp/cl1mp.cpp b/src/phreeqcpp/cl1mp.cpp index 79767406..c9d1a8ad 100644 --- a/src/phreeqcpp/cl1mp.cpp +++ b/src/phreeqcpp/cl1mp.cpp @@ -603,7 +603,7 @@ cl1mp(int k, int l, int m, int n, #endif if (kk < 0) { -/* no positive value found in L340 or bypass intermediate verticies */ +/* no positive value found in L340 or bypass intermediate vertices */ *kode = 2; goto L590; } diff --git a/src/phreeqcpp/common/Parser.h b/src/phreeqcpp/common/Parser.h index ac6620bc..d3a11c58 100644 --- a/src/phreeqcpp/common/Parser.h +++ b/src/phreeqcpp/common/Parser.h @@ -83,7 +83,7 @@ class CParser: public PHRQ_base Arguments: string Input, character string used in printing error message - allow_empty Input, True or false, if a blank line is accepable + allow_empty Input, True or false, if a blank line is acceptable if false, another line is read allow_eof Input, True or false, if EOF is acceptable allow_keyword Input, True or false, if a keyword is acceptable diff --git a/src/phreeqcpp/common/Utils.cxx b/src/phreeqcpp/common/Utils.cxx index b2585a56..06034668 100644 --- a/src/phreeqcpp/common/Utils.cxx +++ b/src/phreeqcpp/common/Utils.cxx @@ -155,7 +155,7 @@ Utilities::convert_time(double t, std::string in, std::string out) { t = t * 3600. * 24. * 365.25; } - // convert to ouput units + // convert to output units if (out.substr(0,1) == "m") { t = t / 60.; diff --git a/src/phreeqcpp/cvode.cpp b/src/phreeqcpp/cvode.cpp index 509412aa..f273c7a8 100644 --- a/src/phreeqcpp/cvode.cpp +++ b/src/phreeqcpp/cvode.cpp @@ -1672,7 +1672,7 @@ CVEwtSet(CVodeMem cv_mem, N_Vector ycur) /*********************** CVEwtSetSS ********************************* - This routine sets ewt as decribed above in the case tol_type = SS. + This routine sets ewt as described above in the case tol_type = SS. It tests for non-positive components before inverting. CVEwtSetSS returns TRUE if ewt is successfully set to a positive vector and FALSE otherwise. In the latter case, ewt is considered @@ -1698,7 +1698,7 @@ CVEwtSetSS(CVodeMem cv_mem, N_Vector ycur) /*********************** CVEwtSetSV ********************************* - This routine sets ewt as decribed above in the case tol_type = SV. + This routine sets ewt as described above in the case tol_type = SV. It tests for non-positive components before inverting. CVEwtSetSV returns TRUE if ewt is successfully set to a positive vector and FALSE otherwise. In the latter case, ewt is considered @@ -3249,7 +3249,7 @@ static void CVSetEta(CVodeMem cv_mem) { - /* If eta below the threshhold THRESH, reject a change of step size */ + /* If eta below the threshold THRESH, reject a change of step size */ if (eta < THRESH) { eta = ONE; @@ -3320,7 +3320,7 @@ CVComputeEtaqp1(CVodeMem cv_mem) corresponding value of q. If there is a tie, the preference order is to (1) keep the same order, then (2) decrease the order, and finally (3) increase the order. If the maximum eta value - is below the threshhold THRESH, the order is kept unchanged and + is below the threshold THRESH, the order is kept unchanged and eta is set to 1. ******************************************************************/ diff --git a/src/phreeqcpp/gases.cpp b/src/phreeqcpp/gases.cpp index bfcc64d7..924be9b8 100644 --- a/src/phreeqcpp/gases.cpp +++ b/src/phreeqcpp/gases.cpp @@ -432,36 +432,37 @@ calc_PR(void) continue; a_aa = sqrt(phase_ptr->pr_a * phase_ptr->pr_alpha * phase_ptr1->pr_a * phase_ptr1->pr_alpha); - if (!strcmp(phase_ptr->name, "H2O(g)")) - { - if (!strcmp(phase_ptr1->name, "CO2(g)")) - a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217 - else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)")) - a_aa *= 0.81; - else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr1->name, "Ethane(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr1->name, "Propane(g)")) - a_aa *= 0.45; - } - if (!strcmp(phase_ptr1->name, "H2O(g)")) - { - if (!strcmp(phase_ptr->name, "CO2(g)")) - a_aa *= 0.81; - else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)")) - a_aa *= 0.81; - else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr->name, "Ethane(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr->name, "Propane(g)")) - a_aa *= 0.45; - } + a_aa *= calc_gas_binary_parameter(phase_ptr->name, phase_ptr1->name); + //if (!strcmp(phase_ptr->name, "H2O(g)")) + //{ + // if (!strcmp(phase_ptr1->name, "CO2(g)")) + // a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217 + // else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)")) + // a_aa *= 0.81; + // else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr1->name, "Ethane(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr1->name, "Propane(g)")) + // a_aa *= 0.45; + //} + //if (!strcmp(phase_ptr1->name, "H2O(g)")) + //{ + // if (!strcmp(phase_ptr->name, "CO2(g)")) + // a_aa *= 0.81; + // else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)")) + // a_aa *= 0.81; + // else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr->name, "Ethane(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr->name, "Propane(g)")) + // a_aa *= 0.45; + //} a_aa_sum += phase_ptr->fraction_x * phase_ptr1->fraction_x * a_aa; a_aa_sum2 += phase_ptr1->fraction_x * a_aa; } @@ -566,12 +567,14 @@ calc_PR(void) if (ri + rq / 2 <= 0) { V_m = pow(ri - rq / 2, one_3) + pow(- ri - rq / 2, one_3) - r3[1] / 3; - } else + } + else { ri = - pow(ri + rq / 2, one_3); V_m = ri - rp / (3.0 * ri) - r3[1] / 3; } - } else // use complex plane... + } + else // use complex plane... { ri = sqrt(- rp3 / 27); // rp < 0 ri1 = acos(- rq / 2 / ri); @@ -695,3 +698,51 @@ calc_fixed_volume_gas_pressures(void) return (OK); } +/* ---------------------------------------------------------------------- */ +double Phreeqc:: +calc_gas_binary_parameter(std::string name1, std::string name2) const +/* ---------------------------------------------------------------------- */ +{ + double f = 1.0; + std::pair p(name1, name2); + std::map, double>::const_iterator gas_pair_it; + gas_pair_it = gas_binary_parameters.find(p); + if (gas_pair_it != gas_binary_parameters.end()) + { + f = (1.0 - gas_pair_it->second); + } + else + { + if (!strcmp(name1.c_str(), "H2O(g)")) + { + if (!strcmp(name2.c_str(), "CO2(g)")) + f = 0.81; // Soreide and Whitson, 1992, FPE 77, 217 + else if (!strcmp(name2.c_str(), "H2S(g)") || !strcmp(name2.c_str(), "H2Sg(g)")) + f = 0.81; + else if (!strcmp(name2.c_str(), "CH4(g)") || !strcmp(name2.c_str(), "Mtg(g)") || !strcmp(name2.c_str(), "Methane(g)")) + f = 0.51; + else if (!strcmp(name2.c_str(), "N2(g)") || !strcmp(name2.c_str(), "Ntg(g)")) + f = 0.51; + else if (!strcmp(name2.c_str(), "Ethane(g)")) + f = 0.51; + else if (!strcmp(name2.c_str(), "Propane(g)")) + f = 0.45; + } + if (!strcmp(name2.c_str(), "H2O(g)")) + { + if (!strcmp(name1.c_str(), "CO2(g)")) + f = 0.81; + else if (!strcmp(name1.c_str(), "H2S(g)") || !strcmp(name1.c_str(), "H2Sg(g)")) + f = 0.81; + else if (!strcmp(name1.c_str(), "CH4(g)") || !strcmp(name1.c_str(), "Mtg(g)") || !strcmp(name1.c_str(), "Methane(g)")) + f = 0.51; + else if (!strcmp(name1.c_str(), "N2(g)") || !strcmp(name1.c_str(), "Ntg(g)")) + f = 0.51; + else if (!strcmp(name1.c_str(), "Ethane(g)")) + f = 0.51; + else if (!strcmp(name1.c_str(), "Propane(g)")) + f = 0.45; + } + } + return f; +} \ No newline at end of file diff --git a/src/phreeqcpp/global_structures.h b/src/phreeqcpp/global_structures.h index abf43851..0c8bb235 100644 --- a/src/phreeqcpp/global_structures.h +++ b/src/phreeqcpp/global_structures.h @@ -1,21 +1,21 @@ #ifndef _INC_GLOBAL_STRUCTURES_H #define _INC_GLOBAL_STRUCTURES_H -#include "Surface.h" #include "GasPhase.h" +#include "Surface.h" /* ---------------------------------------------------------------------- * #define DEFINITIONS * ---------------------------------------------------------------------- */ #if !defined(NAN) -# if defined(_MSC_VER) && (_MSC_VER <= 1700) // VS2012 -// https://learn.microsoft.com/en-us/cpp/preprocessor/predefined-macros?view=msvc-170 -# include -# define NAN std::numeric_limits::signaling_NaN() -# else -# define NAN nan("1") -# endif +#if defined(_MSC_VER) && (_MSC_VER <= 1700) // VS2012 +// https://learn.microsoft.com/en-us/cpp/preprocessor/predefined-macros?view=msvc-170 +#include +#define NAN std::numeric_limits::signaling_NaN() +#else +#define NAN nan("1") #endif -#define MISSING -9999.999 -#include "NA.h" /* NA = not available */ +#endif +#define MISSING -9999.999 +#include "NA.h" /* NA = not available */ constexpr double F_C_MOL = 96493.5; /* C/mol or joule/volt-eq */ constexpr double F_KJ_V_EQ = 96.4935; /* kJ/volt-eq */ @@ -101,18 +101,18 @@ constexpr double piConstant = 3.14159265358979; #define PITZER_GAMMA 26 #define SLACK 28 /* state */ -#define INITIALIZE 0 -#define INITIAL_SOLUTION 1 -#define INITIAL_EXCHANGE 2 +#define INITIALIZE 0 +#define INITIAL_SOLUTION 1 +#define INITIAL_EXCHANGE 2 #define INITIAL_SURFACE 3 -#define INITIAL_GAS_PHASE 4 -#define REACTION 5 -#define INVERSE 6 -#define ADVECTION 7 -#define TRANSPORT 8 -#define PHAST 9 +#define INITIAL_GAS_PHASE 4 +#define REACTION 5 +#define INVERSE 6 +#define ADVECTION 7 +#define TRANSPORT 8 +#define PHAST 9 -/* constaints in mass balance */ +/* constraints in mass balance */ #define EITHER 0 #define DISSOLVE 1 #define PRECIPITATE -1 @@ -121,43 +121,51 @@ constexpr double piConstant = 3.14159265358979; #define PRESSURE 1 #define VOLUME 2 -#define MAX_PP_ASSEMBLAGE 10 /* default estimate of the number of phase assemblages */ -#define MAX_ADD_EQUATIONS 20 /* maximum number of equations added together to reduce eqn to - master species */ -#define MAX_ELEMENTS 50 /* default estimate of the number of elements */ -#define MAX_LENGTH 256 /* maximum number of characters component name */ -#define MAX_LINE 4096 /* estimate of maximum line length */ -#define MAX_MASS_BALANCE 10 /* initial guess of number mass balance equations for a solution */ -#define MAX_MASTER 50 /* default estimate of the number of master species */ -#define MAX_ELTS 15 /* default estimate for maximum number of times elements occur in - an equation */ -#define MAX_PHASES 500 /* initial guess of number of phases defined */ -#define MAX_S 500 /* default estimate for maximum number of species in aqueous model */ -#define MAX_SUM_JACOB0 50 /* list used to calculate jacobian */ -#define MAX_SUM_JACOB1 500 /* list used to calculate jacobian */ -#define MAX_SUM_JACOB2 500 /* list used to calculate jacobian */ -#define MAX_SUM_MB 500 /* list used to calculate mass balance sums */ -#define MAX_TRXN 16 /* default estimate for maximum number of components in an eqn */ -#define MAX_UNKNOWNS 15 /* default estimate for maximum number of unknowns in model */ -#define TOL 1e-9 /* tolerance for comparisons of double numbers */ -#define MAX_LM 3.0 /* maximum log molality allowed in intermediate iterations */ +#define MAX_PP_ASSEMBLAGE \ + 10 /* default estimate of the number of phase assemblages */ +#define MAX_ADD_EQUATIONS \ + 20 /* maximum number of equations added together to reduce eqn to \ + master species */ +#define MAX_ELEMENTS 50 /* default estimate of the number of elements */ +#define MAX_LENGTH 256 /* maximum number of characters component name */ +#define MAX_LINE 4096 /* estimate of maximum line length */ +#define MAX_MASS_BALANCE \ + 10 /* initial guess of number mass balance equations for a solution */ +#define MAX_MASTER 50 /* default estimate of the number of master species */ +#define MAX_ELTS \ + 15 /* default estimate for maximum number of times elements occur in \ + an equation */ +#define MAX_PHASES 500 /* initial guess of number of phases defined */ +#define MAX_S \ + 500 /* default estimate for maximum number of species in aqueous model */ +#define MAX_SUM_JACOB0 50 /* list used to calculate jacobian */ +#define MAX_SUM_JACOB1 500 /* list used to calculate jacobian */ +#define MAX_SUM_JACOB2 500 /* list used to calculate jacobian */ +#define MAX_SUM_MB 500 /* list used to calculate mass balance sums */ +#define MAX_TRXN \ + 16 /* default estimate for maximum number of components in an eqn */ +#define MAX_UNKNOWNS \ + 15 /* default estimate for maximum number of unknowns in model */ +#define TOL 1e-9 /* tolerance for comparisons of double numbers */ +#define MAX_LM 3.0 /* maximum log molality allowed in intermediate iterations \ + */ #define MAX_M 1000.0 #ifdef USE_DECIMAL128 -// #define MIN_LM -80.0 /* minimum log molality allowed before molality set to zero */ -// #define LOG_ZERO_MOLALITY -80 /* molalities <= LOG_ZERO_MOLALITY are considered equal to zero */ -// #define MIN_TOTAL 1e-60 +// #define MIN_LM -80.0 /* minimum log molality allowed before +// molality set to zero */ #define LOG_ZERO_MOLALITY -80 /* molalities <= +// LOG_ZERO_MOLALITY are considered equal to zero */ #define MIN_TOTAL 1e-60 // #define MIN_TOTAL_SS MIN_TOTAL/100 // #define MIN_RELATED_SURFACE MIN_TOTAL*100 // #define MIN_RELATED_LOG_ACTIVITY -60 #else -// #define MIN_LM -30.0 /* minimum log molality allowed before molality set to zero */ -// #define LOG_ZERO_MOLALITY -30 /* molalities <= LOG_ZERO_MOLALITY are considered equal to zero */ -// #define MIN_TOTAL 1e-25 +// #define MIN_LM -30.0 /* minimum log molality allowed before +// molality set to zero */ #define LOG_ZERO_MOLALITY -30 /* molalities <= +// LOG_ZERO_MOLALITY are considered equal to zero */ #define MIN_TOTAL 1e-25 // #define MIN_TOTAL_SS MIN_TOTAL/100 // #define MIN_RELATED_SURFACE MIN_TOTAL*100 // #define MIN_RELATED_LOG_ACTIVITY -30 #endif -#define REF_PRES_PASCAL 1.01325E5 /* Reference pressure: 1 atm */ +#define REF_PRES_PASCAL 1.01325E5 /* Reference pressure: 1 atm */ #define MAX_P_NONLLNL 1500.0 // @@ -165,480 +173,459 @@ constexpr double piConstant = 3.14159265358979; // typedef enum { kcal, cal, kjoules, joules } DELTA_H_UNIT; typedef enum { cm3_per_mol, dm3_per_mol, m3_per_mol } DELTA_V_UNIT; -enum entity_type -{ Solution, Reaction, Exchange, Surface, Gas_phase, Pure_phase, Ss_phase, - Kinetics, Mix, Temperature, Pressure, UnKnown +enum entity_type { + Solution, + Reaction, + Exchange, + Surface, + Gas_phase, + Pure_phase, + Ss_phase, + Kinetics, + Mix, + Temperature, + Pressure, + UnKnown }; typedef enum { - logK_T0, - delta_h, - T_A1, - T_A2, - T_A3, - T_A4, - T_A5, - T_A6, - delta_v, /* set in calc_delta_v: calculated molar volume-change of the reaction */ - vm_tc, /* set in calc_vm: calculated molal volume of the species at tc */ - vm0, /* read: molar volume of a phase */ - vma1, vma2, vma3, vma4, /* read: a1..a4 from supcrt, see calc_vm */ - wref, /* from supcrt */ - b_Av, /* b in z^2 * A_v * log(1 + b * I^0.5) / (2 * b) */ - vmi1, vmi2, vmi3, vmi4, /* ionic strength terms: (i1 + i2/(TK - 228) + i3 * (TK - 228) ) * I^i4 */ - MAX_LOG_K_INDICES /* Keep this definition at the end of the enum */ + logK_T0, + delta_h, + T_A1, + T_A2, + T_A3, + T_A4, + T_A5, + T_A6, + delta_v, /* set in calc_delta_v: calculated molar volume-change of the + reaction */ + vm_tc, /* set in calc_vm: calculated molal volume of the species at tc */ + vm0, /* read: molar volume of a phase */ + vma1, + vma2, + vma3, + vma4, /* read: a1..a4 from supcrt, see calc_vm */ + wref, /* from supcrt */ + b_Av, /* b in z^2 * A_v * log(1 + b * I^0.5) / (2 * b) */ + vmi1, + vmi2, + vmi3, + vmi4, /* ionic strength terms: (i1 + i2/(TK - 228) + i3 * (TK - 228) ) * I^i4 + */ + MAX_LOG_K_INDICES /* Keep this definition at the end of the enum */ } LOG_K_INDICES; -typedef struct PHRQMemHeader -{ - struct PHRQMemHeader *pNext; /* memory allocated just after this one */ - struct PHRQMemHeader *pPrev; /* memory allocated just prior to this one */ - size_t size; /* memory request + sizeof(PHRQMemHeader) */ +typedef struct PHRQMemHeader { + struct PHRQMemHeader *pNext; /* memory allocated just after this one */ + struct PHRQMemHeader *pPrev; /* memory allocated just prior to this one */ + size_t size; /* memory request + sizeof(PHRQMemHeader) */ #if !defined(NDEBUG) - char *szFileName; /* file name */ - int nLine; /* line number */ - int dummy; /* alignment */ + char *szFileName; /* file name */ + int nLine; /* line number */ + int dummy; /* alignment */ #endif } PHRQMemHeader; -struct Change_Surf -{ - const char *comp_name; - LDBLE fraction; - const char *new_comp_name; - LDBLE new_Dw; - int cell_no; - int next; +struct Change_Surf { + const char *comp_name; + LDBLE fraction; + const char *new_comp_name; + LDBLE new_Dw; + int cell_no; + int next; }; /*---------------------------------------------------------------------- * CReaction *---------------------------------------------------------------------- */ -class rxn_token -{ +class rxn_token { public: - ~rxn_token() {}; - rxn_token() - { - s = NULL; - coef = 0.0; - name = NULL; - } - class species* s; - LDBLE coef; - const char* name; + ~rxn_token(){}; + rxn_token() { + s = NULL; + coef = 0.0; + name = NULL; + } + class species *s; + LDBLE coef; + const char *name; }; -class CReaction -{ +class CReaction { public: - CReaction(void); - CReaction(size_t ntoken); - ~CReaction(void) {} - double* Get_logk(void) { return this->logk; } - void Set_logk(double* d); - double* Get_dz(void) { return this->dz; } - void Set_dz(double* d); - size_t size() { return token.size(); } - std::vector& Get_tokens(void) { return this->token; } - void Set_tokens(const std::vector& t) { this->token = t; } + CReaction(void); + CReaction(size_t ntoken); + ~CReaction(void) {} + double *Get_logk(void) { return this->logk; } + void Set_logk(double *d); + double *Get_dz(void) { return this->dz; } + void Set_dz(double *d); + size_t size() { return token.size(); } + std::vector &Get_tokens(void) { return this->token; } + void Set_tokens(const std::vector &t) { this->token = t; } public: - double logk[MAX_LOG_K_INDICES]; - double dz[3]; - std::vector token; + double logk[MAX_LOG_K_INDICES]; + double dz[3]; + std::vector token; }; -class save -{ +class save { public: - ~save() {}; - save() - { - solution = 0; - n_solution_user = 0; - n_solution_user_end = 0; - mix = 0; - n_mix_user = 0; - n_mix_user_end = 0; - reaction = 0; - n_reaction_user = 0; - n_reaction_user_end = 0; - pp_assemblage = 0; - n_pp_assemblage_user = 0; - n_pp_assemblage_user_end = 0; - exchange = 0; - n_exchange_user = 0; - n_exchange_user_end = 0; - kinetics = 0; - n_kinetics_user = 0; - n_kinetics_user_end = 0; - surface = 0; - n_surface_user = 0; - n_surface_user_end = 0; - gas_phase = 0; - n_gas_phase_user = 0; - n_gas_phase_user_end = 0; - ss_assemblage = 0; - n_ss_assemblage_user = 0; - n_ss_assemblage_user_end = 0; - } - int solution; - int n_solution_user; - int n_solution_user_end; - int mix; - int n_mix_user; - int n_mix_user_end; - int reaction; - int n_reaction_user; - int n_reaction_user_end; - int pp_assemblage; - int n_pp_assemblage_user; - int n_pp_assemblage_user_end; - int exchange; - int n_exchange_user; - int n_exchange_user_end; - int kinetics; - int n_kinetics_user; - int n_kinetics_user_end; - int surface; - int n_surface_user; - int n_surface_user_end; - int gas_phase; - int n_gas_phase_user; - int n_gas_phase_user_end; - int ss_assemblage; - int n_ss_assemblage_user; - int n_ss_assemblage_user_end; + ~save(){}; + save() { + solution = 0; + n_solution_user = 0; + n_solution_user_end = 0; + mix = 0; + n_mix_user = 0; + n_mix_user_end = 0; + reaction = 0; + n_reaction_user = 0; + n_reaction_user_end = 0; + pp_assemblage = 0; + n_pp_assemblage_user = 0; + n_pp_assemblage_user_end = 0; + exchange = 0; + n_exchange_user = 0; + n_exchange_user_end = 0; + kinetics = 0; + n_kinetics_user = 0; + n_kinetics_user_end = 0; + surface = 0; + n_surface_user = 0; + n_surface_user_end = 0; + gas_phase = 0; + n_gas_phase_user = 0; + n_gas_phase_user_end = 0; + ss_assemblage = 0; + n_ss_assemblage_user = 0; + n_ss_assemblage_user_end = 0; + } + int solution; + int n_solution_user; + int n_solution_user_end; + int mix; + int n_mix_user; + int n_mix_user_end; + int reaction; + int n_reaction_user; + int n_reaction_user_end; + int pp_assemblage; + int n_pp_assemblage_user; + int n_pp_assemblage_user_end; + int exchange; + int n_exchange_user; + int n_exchange_user_end; + int kinetics; + int n_kinetics_user; + int n_kinetics_user_end; + int surface; + int n_surface_user; + int n_surface_user_end; + int gas_phase; + int n_gas_phase_user; + int n_gas_phase_user_end; + int ss_assemblage; + int n_ss_assemblage_user; + int n_ss_assemblage_user_end; }; /*---------------------------------------------------------------------- * Copy *---------------------------------------------------------------------- */ -class copier -{ +class copier { public: - ~copier() {}; - copier() - {} - std::vector n_user; - std::vector start; - std::vector end; + ~copier(){}; + copier() {} + std::vector n_user; + std::vector start; + std::vector end; }; /*---------------------------------------------------------------------- * Inverse *---------------------------------------------------------------------- */ -class inv_elts -{ +class inv_elts { public: - ~inv_elts() {}; - inv_elts() - { - name = NULL; - master = NULL; - row = 0; - //uncertainties.clear(); - } - const char* name; - class master* master; - size_t row; - std::vector uncertainties; + ~inv_elts(){}; + inv_elts() { + name = NULL; + master = NULL; + row = 0; + // uncertainties.clear(); + } + const char *name; + class master *master; + size_t row; + std::vector uncertainties; }; -class isotope -{ +class isotope { public: - ~isotope() {}; - isotope() - { - isotope_number = 0; - elt_name = NULL; - isotope_name = NULL; - total = 0; - ratio = 0; - ratio_uncertainty = 0; - x_ratio_uncertainty = 0; - master = NULL; - primary = NULL; - coef = 0; /* coefficient of element in phase */ - } - LDBLE isotope_number; - const char* elt_name; - const char* isotope_name; - LDBLE total; - LDBLE ratio; - LDBLE ratio_uncertainty; - LDBLE x_ratio_uncertainty; - class master* master; - class master* primary; - LDBLE coef; + ~isotope(){}; + isotope() { + isotope_number = 0; + elt_name = NULL; + isotope_name = NULL; + total = 0; + ratio = 0; + ratio_uncertainty = 0; + x_ratio_uncertainty = 0; + master = NULL; + primary = NULL; + coef = 0; /* coefficient of element in phase */ + } + LDBLE isotope_number; + const char *elt_name; + const char *isotope_name; + LDBLE total; + LDBLE ratio; + LDBLE ratio_uncertainty; + LDBLE x_ratio_uncertainty; + class master *master; + class master *primary; + LDBLE coef; }; -class inv_isotope -{ +class inv_isotope { public: - ~inv_isotope() {}; - inv_isotope() - { - isotope_name = NULL; - isotope_number = 0; - elt_name = NULL; - //uncertainties.clear(); - } - const char* isotope_name; - LDBLE isotope_number; - const char* elt_name; - std::vector uncertainties; + ~inv_isotope(){}; + inv_isotope() { + isotope_name = NULL; + isotope_number = 0; + elt_name = NULL; + // uncertainties.clear(); + } + const char *isotope_name; + LDBLE isotope_number; + const char *elt_name; + std::vector uncertainties; }; -class inv_phases -{ +class inv_phases { public: - ~inv_phases() {}; - inv_phases() - { - name = NULL; - phase = NULL; - column = 0; - constraint = EITHER; - force = FALSE; - //isotopes.clear(); - } - const char* name; - class phase* phase; - int column; - int constraint; - int force; - std::vector isotopes; + ~inv_phases(){}; + inv_phases() { + name = NULL; + phase = NULL; + column = 0; + constraint = EITHER; + force = FALSE; + // isotopes.clear(); + } + const char *name; + class phase *phase; + int column; + int constraint; + int force; + std::vector isotopes; }; -class inverse -{ +class inverse { public: - ~inverse() {}; - inverse() - { - n_user = -1; - description = NULL; - new_def = FALSE; - minimal = FALSE; - range = FALSE; - mp = FALSE; - mp_censor = 1e-20; - range_max = 1000.0; - tolerance = 1e-10; - mp_tolerance = 1e-12; - //uncertainties.clear(); - //ph_uncertainties.clear(); - water_uncertainty = 0.0; - mineral_water = TRUE; - carbon = TRUE; - //dalk_dph.clear(); - //dalk_dc.clear(); - count_solns = 0; - //solns.clear(); - //force_solns.clear(); - //elts.clear(); - //phases.clear(); - count_redox_rxns = 0; - //isotopes.clear(); - //i_u.clear(); - //isotope_unknowns.clear(); - netpath = NULL; - pat = NULL; - } - int n_user; - char* description; - int new_def; - int minimal; - int range; - int mp; - LDBLE mp_censor; - LDBLE range_max; - LDBLE tolerance; - LDBLE mp_tolerance; - std::vector uncertainties; - std::vector ph_uncertainties; - LDBLE water_uncertainty; - int mineral_water; - int carbon; - std::vector dalk_dph; - std::vector dalk_dc; - size_t count_solns; - std::vector solns; - std::vector force_solns; - std::vector elts; - std::vector phases; - size_t count_redox_rxns; - std::vector isotopes; - std::vector i_u; - std::vector isotope_unknowns; - const char* netpath; - const char* pat; + ~inverse(){}; + inverse() { + n_user = -1; + description = NULL; + new_def = FALSE; + minimal = FALSE; + range = FALSE; + mp = FALSE; + mp_censor = 1e-20; + range_max = 1000.0; + tolerance = 1e-10; + mp_tolerance = 1e-12; + // uncertainties.clear(); + // ph_uncertainties.clear(); + water_uncertainty = 0.0; + mineral_water = TRUE; + carbon = TRUE; + // dalk_dph.clear(); + // dalk_dc.clear(); + count_solns = 0; + // solns.clear(); + // force_solns.clear(); + // elts.clear(); + // phases.clear(); + count_redox_rxns = 0; + // isotopes.clear(); + // i_u.clear(); + // isotope_unknowns.clear(); + netpath = NULL; + pat = NULL; + } + int n_user; + char *description; + int new_def; + int minimal; + int range; + int mp; + LDBLE mp_censor; + LDBLE range_max; + LDBLE tolerance; + LDBLE mp_tolerance; + std::vector uncertainties; + std::vector ph_uncertainties; + LDBLE water_uncertainty; + int mineral_water; + int carbon; + std::vector dalk_dph; + std::vector dalk_dc; + size_t count_solns; + std::vector solns; + std::vector force_solns; + std::vector elts; + std::vector phases; + size_t count_redox_rxns; + std::vector isotopes; + std::vector i_u; + std::vector isotope_unknowns; + const char *netpath; + const char *pat; }; /*---------------------------------------------------------------------- * Jacobian and Mass balance lists *---------------------------------------------------------------------- */ -class Model -{ +class Model { public: - Model() - { - force_prep = true; - gas_phase_type = cxxGasPhase::GP_UNKNOWN; - numerical_fixed_volume = false; - dl_type = cxxSurface::NO_DL; - surface_type = cxxSurface::UNKNOWN_DL; - }; - ~Model() - { - }; - bool force_prep; - bool numerical_fixed_volume; - cxxGasPhase::GP_TYPE gas_phase_type; - std::vector gas_phase; - std::vector ss_assemblage; - std::vector pp_assemblage; - std::vector si; - std::vector add_formula; - cxxSurface::DIFFUSE_LAYER_TYPE dl_type; - cxxSurface::SURFACE_TYPE surface_type; - std::vector surface_comp; - std::vector surface_charge; + Model() { + force_prep = true; + gas_phase_type = cxxGasPhase::GP_UNKNOWN; + numerical_fixed_volume = false; + dl_type = cxxSurface::NO_DL; + surface_type = cxxSurface::UNKNOWN_DL; + }; + ~Model(){}; + bool force_prep; + bool numerical_fixed_volume; + cxxGasPhase::GP_TYPE gas_phase_type; + std::vector gas_phase; + std::vector ss_assemblage; + std::vector pp_assemblage; + std::vector si; + std::vector add_formula; + cxxSurface::DIFFUSE_LAYER_TYPE dl_type; + cxxSurface::SURFACE_TYPE surface_type; + std::vector surface_comp; + std::vector surface_charge; }; -class name_coef -{ +class name_coef { public: - ~name_coef() {}; - name_coef() - { - name = NULL; - coef = 0; - } - const char* name; - LDBLE coef; + ~name_coef(){}; + name_coef() { + name = NULL; + coef = 0; + } + const char *name; + LDBLE coef; }; /*---------------------------------------------------------------------- * Species_list *---------------------------------------------------------------------- */ -class species_list -{ +class species_list { public: - ~species_list() {}; - species_list() - { - master_s = NULL; - s = NULL; - coef = 0; - } - class species* master_s; - class species* s; - LDBLE coef; + ~species_list(){}; + species_list() { + master_s = NULL; + s = NULL; + coef = 0; + } + class species *master_s; + class species *s; + LDBLE coef; }; /*---------------------------------------------------------------------- * Jacobian and Mass balance lists *---------------------------------------------------------------------- */ -class list0 -{ +class list0 { public: - ~list0() {}; - list0() - { - target = NULL; - coef = 0; - } - LDBLE* target; - LDBLE coef; + ~list0(){}; + list0() { + target = NULL; + coef = 0; + } + LDBLE *target; + LDBLE coef; }; -class list1 -{ +class list1 { public: - ~list1() {}; - list1() - { - source = NULL; - target = NULL; - } - LDBLE* source; - LDBLE* target; + ~list1(){}; + list1() { + source = NULL; + target = NULL; + } + LDBLE *source; + LDBLE *target; }; -class list2 -{ +class list2 { public: - ~list2() {}; - list2() - { - source = NULL; - target = NULL; - coef = 0; - } - LDBLE* source; - LDBLE* target; - LDBLE coef; + ~list2(){}; + list2() { + source = NULL; + target = NULL; + coef = 0; + } + LDBLE *source; + LDBLE *target; + LDBLE coef; }; -class iso -{ +class iso { public: - ~iso() {}; - iso() - { - name = NULL; - value = 0; - uncertainty = 0.05; - } - const char* name; - LDBLE value; - LDBLE uncertainty; + ~iso(){}; + iso() { + name = NULL; + value = 0; + uncertainty = 0.05; + } + const char *name; + LDBLE value; + LDBLE uncertainty; }; /*---------------------------------------------------------------------- * Transport data *---------------------------------------------------------------------- */ -class stag_data -{ +class stag_data { public: - ~stag_data() {}; - stag_data() - { - count_stag = 0; - exch_f = 0; - th_m = 0; - th_im = 0; - } - int count_stag; - LDBLE exch_f; - LDBLE th_m; - LDBLE th_im; + ~stag_data(){}; + stag_data() { + count_stag = 0; + exch_f = 0; + th_m = 0; + th_im = 0; + } + int count_stag; + LDBLE exch_f; + LDBLE th_m; + LDBLE th_im; }; -class cell_data -{ +class cell_data { public: - ~cell_data() {}; - cell_data() - { - length = 1; - mid_cell_x = 1.; - disp = 1.0; - temp = 25.; - // free (uncharged) porewater porosities - por = 0.1; - // interlayer water porosities - por_il = 0.01; - // potential (V) - potV = 0; - punch = FALSE; - print = FALSE; - same_model = FALSE; - } - LDBLE length; - LDBLE mid_cell_x; - LDBLE disp; - LDBLE temp; - LDBLE por; - LDBLE por_il; - LDBLE potV; - int punch; - int print; - int same_model; + ~cell_data(){}; + cell_data() { + length = 1; + mid_cell_x = 1.; + disp = 1.0; + temp = 25.; + // free (uncharged) porewater porosities + por = 0.1; + // interlayer water porosities + por_il = 0.01; + // potential (V) + potV = 0; + punch = FALSE; + print = FALSE; + same_model = FALSE; + } + LDBLE length; + LDBLE mid_cell_x; + LDBLE disp; + LDBLE temp; + LDBLE por; + LDBLE por_il; + LDBLE potV; + int punch; + int print; + int same_model; }; /*---------------------------------------------------------------------- * Keywords *---------------------------------------------------------------------- */ -//class key +// class key //{ -//public: +// public: // ~key() {}; // key() // { @@ -647,10 +634,10 @@ public: // } // char* name; // int keycount = 0; -// }; -//class const_key +// }; +// class const_key //{ -//public: +// public: // ~const_key() {}; // const_key() // { @@ -659,1014 +646,991 @@ public: // } // const char* name; // int keycount; -//}; +// }; /*---------------------------------------------------------------------- * Elements *---------------------------------------------------------------------- */ -class element -{ +class element { public: - ~element() {}; - element() - { - // element name - name = NULL; - /* int in; */ - master = NULL; - primary = NULL; - gfw = 0; - } - const char* name; - class master* master; - class master* primary; - LDBLE gfw; + ~element(){}; + element() { + // element name + name = NULL; + /* int in; */ + master = NULL; + primary = NULL; + gfw = 0; + } + const char *name; + class master *master; + class master *primary; + LDBLE gfw; }; /*---------------------------------------------------------------------- * Element List *---------------------------------------------------------------------- */ -class elt_list -{ +class elt_list { public: - ~elt_list() {}; - elt_list() - { /* list of name and number of elements in an equation */ - elt = NULL; /* pointer to element structure */ - coef = 0.0; /* number of element e's in eqn */ - } - class element* elt; - LDBLE coef; + ~elt_list(){}; + elt_list() { /* list of name and number of elements in an equation */ + elt = NULL; /* pointer to element structure */ + coef = 0.0; /* number of element e's in eqn */ + } + class element *elt; + LDBLE coef; }; /*---------------------------------------------------------------------- * Species *---------------------------------------------------------------------- */ -class species -{ +class species { public: - ~species() {}; - species() - { /* all data pertinent to an aqueous species */ - name = NULL; // name of species - mole_balance = NULL; // formula for mole balance - in = FALSE; // set internally if species in model - number = 0; - // points to master species list, NULL if not primary master - primary = NULL; - // points to master species list, NULL if not secondary master - secondary = NULL; - gfw = 0; // gram formula wt of species - z = 0; // charge of species - dw = 0; // tracer diffusion coefficient in water at 25oC, m2/s - dw_t = 0; // correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15) - // parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5) / (1 + mu^dw_a3)) - // with DHO: ka = DH_B * dw_a * (1 + DD(V_apparent)^dw_a2 * sqrt_mu, dw_a3 is a switch, see calc_SC in PBasic - dw_a = 0; - dw_a2 = 0; - dw_a3 = 0; - dw_a_visc = 0; // exponent in viscosity correction of SC - dw_a_v_dif = 0; // exponent in viscosity correction of D, the diffusion coefficient of the species - dw_t_SC = 0; // contribution to SC, for calc'ng transport number with BASIC - dw_t_visc = 0; // contribution to viscosity - dw_corr = 0; // dw corrected for mu and TK - erm_ddl = 0; // enrichment factor in DDL - equiv = 0; // equivalents in exchange species - alk = 0; // alkalinity of species, used for cec in exchange - carbon = 0; // stoichiometric coefficient of carbon in species - co2 = 0; // stoichiometric coefficient of C(4) in species - h = 0; // stoichiometric coefficient of H in species - // stoichiometric coefficient of O in species - o = 0; - // WATEQ Debye Huckel a and b-dot; active_fraction coef for exchange species - dha = 0, dhb = 0, a_f = 0; - lk = 0; // log10 k at working temperature - // log kt0, delh, 6 coefficients analytical expression + volume terms - for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0; - // 7 coefficients analytical expression for B, D, anion terms and pressure in Jones_Dole viscosity eqn - for (size_t i = 0; i < 10; i++) Jones_Dole[i] = 0; - // regression coefficients to calculate temperature dependent phi_0and b_v of Millero density model - for (size_t i = 0; i < 7; i++) millero[i] = 0; - original_units = kjoules; // enum with original delta H units - //add_logk.clear(); - lg = 0; // log10 activity coefficient, gamma - lg_pitzer = 0; // log10 activity coefficient, from pitzer calculation - lm = 0; // log10 molality - la = 0; // log10 activity - dg = 0; // gamma term for jacobian - dg_total_g = 0; - moles = 0; // moles in solution; moles/mass_water = molality - type = 0; // flag indicating presence in model and types of equations - gflag = 0; // flag for preferred activity coef eqn - exch_gflag = 0; // flag for preferred activity coef eqn - // vector of elements - //next_elt.clear(); - //next_secondary.clear(); - //next_sys_total.clear(); - // switch to check equation for charge and element balance - check_equation = TRUE; - //CReaction rxn; // data base reaction - //CReaction rxn_s; // reaction converted to secondary and primary master species - //CReaction rxn_x; // reaction to be used in model - // (1 + sum(g)) * moles - tot_g_moles = 0; - // sum(moles*g*Ws/Waq) - tot_dh2o_moles = 0; - for (size_t i = 0; i < 5; i++) cd_music[i] = 0; - for (size_t i = 0; i < 3; i++) dz[i] = 0; - original_deltav_units = cm3_per_mol; - } - const char* name; - const char* mole_balance; - int in; - int number; - class master* primary; - class master* secondary; - LDBLE gfw; - LDBLE z; - LDBLE dw; - LDBLE dw_t; - LDBLE dw_a; - LDBLE dw_a2; - LDBLE dw_a3; - LDBLE dw_a_visc; - LDBLE dw_a_v_dif; - LDBLE dw_t_SC; - LDBLE dw_t_visc; - LDBLE dw_corr; - LDBLE erm_ddl; - LDBLE equiv; - LDBLE alk; - LDBLE carbon; - LDBLE co2; - LDBLE h; - LDBLE o; - LDBLE dha, dhb, a_f; - LDBLE lk; - LDBLE logk[MAX_LOG_K_INDICES]; - LDBLE Jones_Dole[10]; - LDBLE millero[7]; - DELTA_H_UNIT original_units; - std::vector add_logk; - LDBLE lg; - LDBLE lg_pitzer; - LDBLE lm; - LDBLE la; - LDBLE dg; - LDBLE dg_total_g; - LDBLE moles; - int type; - int gflag; - int exch_gflag; - std::vector next_elt; - std::vector next_secondary; - std::vector next_sys_total; - int check_equation; - CReaction rxn; - CReaction rxn_s; - CReaction rxn_x; - LDBLE tot_g_moles; - LDBLE tot_dh2o_moles; - LDBLE cd_music[5]; - LDBLE dz[3]; - DELTA_V_UNIT original_deltav_units; + ~species(){}; + species() { /* all data pertinent to an aqueous species */ + name = NULL; // name of species + mole_balance = NULL; // formula for mole balance + in = FALSE; // set internally if species in model + number = 0; + // points to master species list, NULL if not primary master + primary = NULL; + // points to master species list, NULL if not secondary master + secondary = NULL; + gfw = 0; // gram formula wt of species + z = 0; // charge of species + dw = 0; // tracer diffusion coefficient in water at 25oC, m2/s + dw_t = 0; // correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK + // - dw_t / 298.15) + // parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * + // mu^0.5) / (1 + mu^dw_a3)) with DHO: ka = DH_B * dw_a * (1 + + // DD(V_apparent)^dw_a2 * sqrt_mu, dw_a3 is a switch, see calc_SC in PBasic + dw_a = 0; + dw_a2 = 0; + dw_a3 = 0; + dw_a_visc = 0; // exponent in viscosity correction of SC + dw_a_v_dif = 0; // exponent in viscosity correction of D, the diffusion + // coefficient of the species + dw_t_SC = 0; // contribution to SC, for calc'ng transport number with BASIC + dw_t_visc = 0; // contribution to viscosity + dw_corr = 0; // dw corrected for mu and TK + erm_ddl = 0; // enrichment factor in DDL + equiv = 0; // equivalents in exchange species + alk = 0; // alkalinity of species, used for cec in exchange + carbon = 0; // stoichiometric coefficient of carbon in species + co2 = 0; // stoichiometric coefficient of C(4) in species + h = 0; // stoichiometric coefficient of H in species + // stoichiometric coefficient of O in species + o = 0; + // WATEQ Debye Huckel a and b-dot; active_fraction coef for exchange species + dha = 0, dhb = 0, a_f = 0; + lk = 0; // log10 k at working temperature + // log kt0, delh, 6 coefficients analytical expression + volume terms + for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) + logk[i] = 0; + // 7 coefficients analytical expression for B, D, anion terms and pressure + // in Jones_Dole viscosity eqn + for (size_t i = 0; i < 10; i++) + Jones_Dole[i] = 0; + // regression coefficients to calculate temperature dependent phi_0and b_v + // of Millero density model + for (size_t i = 0; i < 7; i++) + millero[i] = 0; + original_units = kjoules; // enum with original delta H units + // add_logk.clear(); + lg = 0; // log10 activity coefficient, gamma + lg_pitzer = 0; // log10 activity coefficient, from pitzer calculation + lm = 0; // log10 molality + la = 0; // log10 activity + dg = 0; // gamma term for jacobian + dg_total_g = 0; + moles = 0; // moles in solution; moles/mass_water = molality + type = 0; // flag indicating presence in model and types of equations + gflag = 0; // flag for preferred activity coef eqn + exch_gflag = 0; // flag for preferred activity coef eqn + // vector of elements + // next_elt.clear(); + // next_secondary.clear(); + // next_sys_total.clear(); + // switch to check equation for charge and element balance + check_equation = TRUE; + // CReaction rxn; // data base reaction + // CReaction rxn_s; // reaction converted to secondary and primary master + // species CReaction rxn_x; // reaction to be used in model + // (1 + sum(g)) * moles + tot_g_moles = 0; + // sum(moles*g*Ws/Waq) + tot_dh2o_moles = 0; + for (size_t i = 0; i < 5; i++) + cd_music[i] = 0; + for (size_t i = 0; i < 3; i++) + dz[i] = 0; + original_deltav_units = cm3_per_mol; + } + const char *name; + const char *mole_balance; + int in; + int number; + class master *primary; + class master *secondary; + LDBLE gfw; + LDBLE z; + LDBLE dw; + LDBLE dw_t; + LDBLE dw_a; + LDBLE dw_a2; + LDBLE dw_a3; + LDBLE dw_a_visc; + LDBLE dw_a_v_dif; + LDBLE dw_t_SC; + LDBLE dw_t_visc; + LDBLE dw_corr; + LDBLE erm_ddl; + LDBLE equiv; + LDBLE alk; + LDBLE carbon; + LDBLE co2; + LDBLE h; + LDBLE o; + LDBLE dha, dhb, a_f; + LDBLE lk; + LDBLE logk[MAX_LOG_K_INDICES]; + LDBLE Jones_Dole[10]; + LDBLE millero[7]; + DELTA_H_UNIT original_units; + std::vector add_logk; + LDBLE lg; + LDBLE lg_pitzer; + LDBLE lm; + LDBLE la; + LDBLE dg; + LDBLE dg_total_g; + LDBLE moles; + int type; + int gflag; + int exch_gflag; + std::vector next_elt; + std::vector next_secondary; + std::vector next_sys_total; + int check_equation; + CReaction rxn; + CReaction rxn_s; + CReaction rxn_x; + LDBLE tot_g_moles; + LDBLE tot_dh2o_moles; + LDBLE cd_music[5]; + LDBLE dz[3]; + DELTA_V_UNIT original_deltav_units; }; -class logk -{ +class logk { public: - ~logk() {}; - logk() - { /* Named log K's */ - name = NULL; // name of species - lk = 0.0; // log10 k at working temperature - // log kt0, delh, 6 coefficients analalytical expression - for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) log_k[i] = 0; - // enum with original delta H units - original_units = kjoules; - done = FALSE; - //add_logk.clear(); - // log kt0, delh, 5 coefficients analalytical expression - for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) log_k_original[i] = 0; - original_deltav_units = cm3_per_mol; - } - const char* name; - LDBLE lk; - LDBLE log_k[MAX_LOG_K_INDICES]; - DELTA_H_UNIT original_units; - int done; - std::vector add_logk; - LDBLE log_k_original[MAX_LOG_K_INDICES]; - DELTA_V_UNIT original_deltav_units; + ~logk(){}; + logk() { /* Named log K's */ + name = NULL; // name of species + lk = 0.0; // log10 k at working temperature + // log kt0, delh, 6 coefficients analalytical expression + for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) + log_k[i] = 0; + // enum with original delta H units + original_units = kjoules; + done = FALSE; + // add_logk.clear(); + // log kt0, delh, 5 coefficients analalytical expression + for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) + log_k_original[i] = 0; + original_deltav_units = cm3_per_mol; + } + const char *name; + LDBLE lk; + LDBLE log_k[MAX_LOG_K_INDICES]; + DELTA_H_UNIT original_units; + int done; + std::vector add_logk; + LDBLE log_k_original[MAX_LOG_K_INDICES]; + DELTA_V_UNIT original_deltav_units; }; /*---------------------------------------------------------------------- * Phases *---------------------------------------------------------------------- */ -class phase -{ +class phase { public: - ~phase() {}; - phase() - { /* all data pertinent to a pure solid phase */ - name = NULL; //name of species - formula = NULL; // chemical formula - in = FALSE; // species used in model if TRUE - lk = 0; // log10 k at working temperature - // log kt0, delh, 6 coefficients analalytical expression - for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0; - // enum with original delta H units - original_units = kjoules; - original_deltav_units = cm3_per_mol; - //add_logk.clear(); - moles_x = 0; - delta_max = 0; - p_soln_x = 0; - fraction_x = 0; - log10_lambda = 0; - log10_fraction_x = 0; - dn = 0, dnb = 0, dnc = 0; - gn = 0, gntot = 0; - gn_n = 0, gntot_n = 0; - // gas: critical TK, critical P(atm), Pitzer acentric coeff - t_c = 0, p_c = 0, omega = 0; - // Peng-Robinson parm's - pr_a = 0, pr_b = 0, pr_alpha = 0; - // Temperature (K), Pressure (atm) - pr_tk = 0, pr_p = 0; - // fugacity coefficient (-) - pr_phi = 0; - // for calculating multicomponent phi - pr_aa_sum2 = 0; - // delta_v[0] = [1] + [2]*T + [3]/T + [4]*log10(T) + [5]/T^2 + [6]*T^2 + [7]*P - for (size_t i = 0; i < 9; i++) delta_v[i] = 0; - // si adapter: log10(phi) - delta_v[0] * (P - 1) /RT - pr_si_f = 0; - // Peng-Robinson in the calc's, or not - pr_in = false; - // flag indicating presence in model and types of equations - type = SOLID; - // list of elements in phase - //next_elt.clear(); - //next_sys_total.clear(); - // switch to check equation for charge and element balance - check_equation = TRUE; - // data base reaction - //CReaction rxn; - // reaction converted to secondary and primary master species - //CReaction rxn_s; - // reaction to be used in model - //CReaction rxn_x; - // equation contains solids or gases - replaced = FALSE; - in_system = FALSE; - } - const char* name; - const char* formula; - int in; - LDBLE lk; - LDBLE logk[MAX_LOG_K_INDICES]; - DELTA_H_UNIT original_units; - DELTA_V_UNIT original_deltav_units; - std::vector add_logk; - LDBLE moles_x; - LDBLE delta_max; - LDBLE p_soln_x; - LDBLE fraction_x; - LDBLE log10_lambda; - LDBLE log10_fraction_x; - LDBLE dn, dnb, dnc; - LDBLE gn, gntot; - LDBLE gn_n, gntot_n; - LDBLE t_c, p_c, omega; - LDBLE pr_a, pr_b, pr_alpha; - LDBLE pr_tk, pr_p; - LDBLE pr_phi; - LDBLE pr_aa_sum2; - LDBLE delta_v[9]; - LDBLE pr_si_f; - bool pr_in; - int type; - std::vector next_elt; - std::vector next_sys_total; - int check_equation; - CReaction rxn; - CReaction rxn_s; - CReaction rxn_x; - int replaced; - int in_system; + ~phase(){}; + phase() { /* all data pertinent to a pure solid phase */ + name = NULL; // name of species + formula = NULL; // chemical formula + in = FALSE; // species used in model if TRUE + lk = 0; // log10 k at working temperature + // log kt0, delh, 6 coefficients analalytical expression + for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) + logk[i] = 0; + // enum with original delta H units + original_units = kjoules; + original_deltav_units = cm3_per_mol; + // add_logk.clear(); + moles_x = 0; + delta_max = 0; + p_soln_x = 0; + fraction_x = 0; + log10_lambda = 0; + log10_fraction_x = 0; + dn = 0, dnb = 0, dnc = 0; + gn = 0, gntot = 0; + gn_n = 0, gntot_n = 0; + // gas: critical TK, critical P(atm), Pitzer acentric coeff + t_c = 0, p_c = 0, omega = 0; + // Peng-Robinson parm's + pr_a = 0, pr_b = 0, pr_alpha = 0; + // Temperature (K), Pressure (atm) + pr_tk = 0, pr_p = 0; + // fugacity coefficient (-) + pr_phi = 0; + // for calculating multicomponent phi + pr_aa_sum2 = 0; + // delta_v[0] = [1] + [2]*T + [3]/T + [4]*log10(T) + [5]/T^2 + [6]*T^2 + + // [7]*P + for (size_t i = 0; i < 9; i++) + delta_v[i] = 0; + // si adapter: log10(phi) - delta_v[0] * (P - 1) /RT + pr_si_f = 0; + // Peng-Robinson in the calc's, or not + pr_in = false; + // flag indicating presence in model and types of equations + type = SOLID; + // list of elements in phase + // next_elt.clear(); + // next_sys_total.clear(); + // switch to check equation for charge and element balance + check_equation = TRUE; + // data base reaction + // CReaction rxn; + // reaction converted to secondary and primary master species + // CReaction rxn_s; + // reaction to be used in model + // CReaction rxn_x; + // equation contains solids or gases + replaced = FALSE; + in_system = FALSE; + } + const char *name; + const char *formula; + int in; + LDBLE lk; + LDBLE logk[MAX_LOG_K_INDICES]; + DELTA_H_UNIT original_units; + DELTA_V_UNIT original_deltav_units; + std::vector add_logk; + LDBLE moles_x; + LDBLE delta_max; + LDBLE p_soln_x; + LDBLE fraction_x; + LDBLE log10_lambda; + LDBLE log10_fraction_x; + LDBLE dn, dnb, dnc; + LDBLE gn, gntot; + LDBLE gn_n, gntot_n; + LDBLE t_c, p_c, omega; + LDBLE pr_a, pr_b, pr_alpha; + LDBLE pr_tk, pr_p; + LDBLE pr_phi; + LDBLE pr_aa_sum2; + LDBLE delta_v[9]; + LDBLE pr_si_f; + bool pr_in; + int type; + std::vector next_elt; + std::vector next_sys_total; + int check_equation; + CReaction rxn; + CReaction rxn_s; + CReaction rxn_x; + int replaced; + int in_system; }; /*---------------------------------------------------------------------- * Master species *---------------------------------------------------------------------- */ -class master -{ +class master { public: - ~master() {}; - master() - { - // TRUE if in model, FALSE if out, REWRITE if other mb eq - in = 0; - // sequence number in list of masters - number = 0; - // saved to determine if model has changed - last_model = FALSE; - // AQ or EX - type = 0; - // TRUE if master species is primary - primary = FALSE; - // coefficient of element in master species - coef = 0; - // total concentration for element or valence state - total = 0; - isotope_ratio = 0; - isotope_ratio_uncertainty = 0; - isotope = 0; - total_primary = 0; - // element structure - elt = NULL; - // alkalinity of species - alk = 0; - // default gfw for species - gfw = 1; - // formula from which to calcuate gfw - gfw_formula = NULL; - // pointer to unknown structure - unknown = NULL; - // pointer to species structure - s = NULL; - // reaction writes master species in terms of primary master species - //CReaction rxn_primary; - // reaction writes master species in terms of secondary master species - //CReaction rxn_secondary; - pe_rxn = NULL; - minor_isotope = FALSE; - } - int in; - size_t number; - int last_model; - int type; - int primary; - LDBLE coef; - LDBLE total; - LDBLE isotope_ratio; - LDBLE isotope_ratio_uncertainty; - int isotope; - LDBLE total_primary; - class element* elt; - LDBLE alk; - LDBLE gfw; - const char* gfw_formula; - class unknown* unknown; - class species* s; - CReaction rxn_primary; - CReaction rxn_secondary; - const char* pe_rxn; - int minor_isotope; + ~master(){}; + master() { + // TRUE if in model, FALSE if out, REWRITE if other mb eq + in = 0; + // sequence number in list of masters + number = 0; + // saved to determine if model has changed + last_model = FALSE; + // AQ or EX + type = 0; + // TRUE if master species is primary + primary = FALSE; + // coefficient of element in master species + coef = 0; + // total concentration for element or valence state + total = 0; + isotope_ratio = 0; + isotope_ratio_uncertainty = 0; + isotope = 0; + total_primary = 0; + // element structure + elt = NULL; + // alkalinity of species + alk = 0; + // default gfw for species + gfw = 1; + // formula from which to calculate gfw + gfw_formula = NULL; + // pointer to unknown structure + unknown = NULL; + // pointer to species structure + s = NULL; + // reaction writes master species in terms of primary master species + // CReaction rxn_primary; + // reaction writes master species in terms of secondary master species + // CReaction rxn_secondary; + pe_rxn = NULL; + minor_isotope = FALSE; + } + int in; + size_t number; + int last_model; + int type; + int primary; + LDBLE coef; + LDBLE total; + LDBLE isotope_ratio; + LDBLE isotope_ratio_uncertainty; + int isotope; + LDBLE total_primary; + class element *elt; + LDBLE alk; + LDBLE gfw; + const char *gfw_formula; + class unknown *unknown; + class species *s; + CReaction rxn_primary; + CReaction rxn_secondary; + const char *pe_rxn; + int minor_isotope; }; /*---------------------------------------------------------------------- * Unknowns *---------------------------------------------------------------------- */ -class unknown -{ +class unknown { public: - ~unknown() {}; - unknown() - { - type = 0; - moles = 0; - ln_moles = 0; - f = 0; - sum = 0; - delta = 0; - la = 0; - number = 0; - description = NULL; - //master.clear(); - phase = NULL; - si = 0; - n_gas_phase_user = 0; - s = NULL; - exch_comp = NULL; - pp_assemblage_comp_name = NULL; - pp_assemblage_comp_ptr = NULL; - ss_name = NULL; - ss_ptr = NULL; - ss_comp_name = NULL; - ss_comp_ptr = NULL; - ss_comp_number = 0; - ss_in = FALSE; - surface_comp = NULL; - surface_charge = NULL; - related_moles = 0; - potential_unknown = NULL; - potential_unknown1 = NULL; - potential_unknown2 = NULL; - // list for CD_MUSIC of comps that contribute to 0 plane mass-balance term - //comp_unknowns.clear(); - phase_unknown = NULL; - mass_water = 1; - dissolve_only = FALSE; - inert_moles = 0; - V_m = 0; - pressure = 1; - mb_number = 0; - iteration = 0; - } - int type; - LDBLE moles; - LDBLE ln_moles; - LDBLE f; - LDBLE sum; - LDBLE delta; - LDBLE la; - size_t number; - const char* description; - std::vector master; - class phase* phase; - LDBLE si; - int n_gas_phase_user; - class species* s; - const char* exch_comp; - const char* pp_assemblage_comp_name; - void* pp_assemblage_comp_ptr; - const char* ss_name; - void* ss_ptr; - const char* ss_comp_name; - void* ss_comp_ptr; - int ss_comp_number; - int ss_in; - const char* surface_comp; - const char* surface_charge; - LDBLE related_moles; - class unknown* potential_unknown; - class unknown* potential_unknown1; - class unknown* potential_unknown2; - std::vector comp_unknowns; - class unknown* phase_unknown; - LDBLE mass_water; - int dissolve_only; - LDBLE inert_moles; - LDBLE V_m; - LDBLE pressure; - int mb_number; - int iteration; + ~unknown(){}; + unknown() { + type = 0; + moles = 0; + ln_moles = 0; + f = 0; + sum = 0; + delta = 0; + la = 0; + number = 0; + description = NULL; + // master.clear(); + phase = NULL; + si = 0; + n_gas_phase_user = 0; + s = NULL; + exch_comp = NULL; + pp_assemblage_comp_name = NULL; + pp_assemblage_comp_ptr = NULL; + ss_name = NULL; + ss_ptr = NULL; + ss_comp_name = NULL; + ss_comp_ptr = NULL; + ss_comp_number = 0; + ss_in = FALSE; + surface_comp = NULL; + surface_charge = NULL; + related_moles = 0; + potential_unknown = NULL; + potential_unknown1 = NULL; + potential_unknown2 = NULL; + // list for CD_MUSIC of comps that contribute to 0 plane mass-balance term + // comp_unknowns.clear(); + phase_unknown = NULL; + mass_water = 1; + dissolve_only = FALSE; + inert_moles = 0; + V_m = 0; + pressure = 1; + mb_number = 0; + iteration = 0; + } + int type; + LDBLE moles; + LDBLE ln_moles; + LDBLE f; + LDBLE sum; + LDBLE delta; + LDBLE la; + size_t number; + const char *description; + std::vector master; + class phase *phase; + LDBLE si; + int n_gas_phase_user; + class species *s; + const char *exch_comp; + const char *pp_assemblage_comp_name; + void *pp_assemblage_comp_ptr; + const char *ss_name; + void *ss_ptr; + const char *ss_comp_name; + void *ss_comp_ptr; + int ss_comp_number; + int ss_in; + const char *surface_comp; + const char *surface_charge; + LDBLE related_moles; + class unknown *potential_unknown; + class unknown *potential_unknown1; + class unknown *potential_unknown2; + std::vector comp_unknowns; + class unknown *phase_unknown; + LDBLE mass_water; + int dissolve_only; + LDBLE inert_moles; + LDBLE V_m; + LDBLE pressure; + int mb_number; + int iteration; }; /*---------------------------------------------------------------------- * Reaction work space *---------------------------------------------------------------------- */ -class rxn_token_temp -{ +class rxn_token_temp { public: - ~rxn_token_temp() {}; - rxn_token_temp() - { // data for equations, aq. species or minerals - name = NULL; // pointer to a species name (formula) - z = 0; // charge on species - s = NULL; - unknown = NULL; - coef = 0; // coefficient of species name - } - const char* name; - LDBLE z; - class species* s; - class unknown* unknown; - LDBLE coef; + ~rxn_token_temp(){}; + rxn_token_temp() { // data for equations, aq. species or minerals + name = NULL; // pointer to a species name (formula) + z = 0; // charge on species + s = NULL; + unknown = NULL; + coef = 0; // coefficient of species name + } + const char *name; + LDBLE z; + class species *s; + class unknown *unknown; + LDBLE coef; }; -class reaction_temp -{ +class reaction_temp { public: - ~reaction_temp() {}; - reaction_temp() - { - for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) logk[i] = 0; - for (size_t i = 0; i < 3; i++) dz[i] = 0; - //token.clear(); - } - LDBLE logk[MAX_LOG_K_INDICES]; - LDBLE dz[3]; - std::vector token; + ~reaction_temp(){}; + reaction_temp() { + for (size_t i = 0; i < MAX_LOG_K_INDICES; i++) + logk[i] = 0; + for (size_t i = 0; i < 3; i++) + dz[i] = 0; + // token.clear(); + } + LDBLE logk[MAX_LOG_K_INDICES]; + LDBLE dz[3]; + std::vector token; }; -class unknown_list -{ +class unknown_list { public: - ~unknown_list() {}; - unknown_list() - { - unknown = NULL; - source = NULL; - gamma_source = NULL; - coef = 0; - } - class unknown* unknown; - LDBLE* source; - LDBLE* gamma_source; - LDBLE coef; + ~unknown_list(){}; + unknown_list() { + unknown = NULL; + source = NULL; + gamma_source = NULL; + coef = 0; + } + class unknown *unknown; + LDBLE *source; + LDBLE *gamma_source; + LDBLE coef; }; /* ---------------------------------------------------------------------- * Print * ---------------------------------------------------------------------- */ -class prints -{ +class prints { public: - ~prints() {}; - prints() - { - all = 0; - initial_solutions = 0; - initial_exchangers = 0; - reactions = 0; - gas_phase = 0; - ss_assemblage = 0; - pp_assemblage = 0; - surface = 0; - exchange = 0; - kinetics = 0; - totals = 0; - eh = 0; - species = 0; - saturation_indices = 0; - irrev = 0; - mix = 0; - reaction = 0; - use = 0; - logfile = 0; - punch = 0; - status = 0; - inverse = 0; - dump = 0; - user_print = 0; - headings = 0; - user_graph = 0; - echo_input = 0; - warnings = 0; - initial_isotopes = 0; - isotope_ratios = 0; - isotope_alphas = 0; - hdf = 0; - alkalinity = 0; - } - int all; - int initial_solutions; - int initial_exchangers; - int reactions; - int gas_phase; - int ss_assemblage; - int pp_assemblage; - int surface; - int exchange; - int kinetics; - int totals; - int eh; - int species; - int saturation_indices; - int irrev; - int mix; - int reaction; - int use; - int logfile; - int punch; - int status; - int inverse; - int dump; - int user_print; - int headings; - int user_graph; - int echo_input; - int warnings; - int initial_isotopes; - int isotope_ratios; - int isotope_alphas; - int hdf; - int alkalinity; + ~prints(){}; + prints() { + all = 0; + initial_solutions = 0; + initial_exchangers = 0; + reactions = 0; + gas_phase = 0; + ss_assemblage = 0; + pp_assemblage = 0; + surface = 0; + exchange = 0; + kinetics = 0; + totals = 0; + eh = 0; + species = 0; + saturation_indices = 0; + irrev = 0; + mix = 0; + reaction = 0; + use = 0; + logfile = 0; + punch = 0; + status = 0; + inverse = 0; + dump = 0; + user_print = 0; + headings = 0; + user_graph = 0; + echo_input = 0; + warnings = 0; + initial_isotopes = 0; + isotope_ratios = 0; + isotope_alphas = 0; + hdf = 0; + alkalinity = 0; + } + int all; + int initial_solutions; + int initial_exchangers; + int reactions; + int gas_phase; + int ss_assemblage; + int pp_assemblage; + int surface; + int exchange; + int kinetics; + int totals; + int eh; + int species; + int saturation_indices; + int irrev; + int mix; + int reaction; + int use; + int logfile; + int punch; + int status; + int inverse; + int dump; + int user_print; + int headings; + int user_graph; + int echo_input; + int warnings; + int initial_isotopes; + int isotope_ratios; + int isotope_alphas; + int hdf; + int alkalinity; }; /* ---------------------------------------------------------------------- * RATES * ---------------------------------------------------------------------- */ -class rate -{ +class rate { public: - ~rate() {}; - rate() - { - name = NULL; - //std::string commands; - new_def = 0; - linebase = NULL; - varbase = NULL; - loopbase = NULL; - } - const char* name; - std::string commands; - int new_def; - void* linebase; - void* varbase; - void* loopbase; + ~rate(){}; + rate() { + name = NULL; + // std::string commands; + new_def = 0; + linebase = NULL; + varbase = NULL; + loopbase = NULL; + } + const char *name; + std::string commands; + int new_def; + void *linebase; + void *varbase; + void *loopbase; }; /* ---------------------------------------------------------------------- * GLOBAL DECLARATIONS * ---------------------------------------------------------------------- */ -class spread_row -{ +class spread_row { public: - ~spread_row() {}; - spread_row() - { - count = 0; - empty = 0, string = 0, number = 0; - //char_vector.clear(); - //d_vector.clear(); - //type_vector.clear(); - } - size_t count; - size_t empty, string, number; - std::vector str_vector; - std::vector type_vector; + ~spread_row(){}; + spread_row() { + count = 0; + empty = 0, string = 0, number = 0; + // char_vector.clear(); + // d_vector.clear(); + // type_vector.clear(); + } + size_t count; + size_t empty, string, number; + std::vector str_vector; + std::vector type_vector; }; -class defaults -{ +class defaults { public: - ~defaults() {}; - defaults() - { - temp = 25; - density = 1; - calc_density = false; - units = NULL; - redox = NULL; - ph = 7; - pe = 4; - water = 1; - //iso.clear(); - pressure = 1; /* pressure in atm */ - } - LDBLE temp; - LDBLE density; - bool calc_density; - const char* units; - const char* redox; - LDBLE ph; - LDBLE pe; - LDBLE water; - std::vector iso; - LDBLE pressure; + ~defaults(){}; + defaults() { + temp = 25; + density = 1; + calc_density = false; + units = NULL; + redox = NULL; + ph = 7; + pe = 4; + water = 1; + // iso.clear(); + pressure = 1; /* pressure in atm */ + } + LDBLE temp; + LDBLE density; + bool calc_density; + const char *units; + const char *redox; + LDBLE ph; + LDBLE pe; + LDBLE water; + std::vector iso; + LDBLE pressure; }; -class spread_sheet -{ +class spread_sheet { public: - ~spread_sheet() {}; - spread_sheet() - { - heading = NULL; - units = NULL; - //class defaults defaults; - } - class spread_row* heading; - class spread_row* units; - std::vector rows; - class defaults defaults; + ~spread_sheet(){}; + spread_sheet() { + heading = NULL; + units = NULL; + // class defaults defaults; + } + class spread_row *heading; + class spread_row *units; + std::vector rows; + class defaults defaults; }; /* ---------------------------------------------------------------------- * ISOTOPES * ---------------------------------------------------------------------- */ -class master_isotope -{ +class master_isotope { public: - ~master_isotope() {}; - master_isotope() - { - name = NULL; - master = NULL; - elt = NULL; - units = NULL; - standard = 0; - ratio = 0; - moles = 0; - total_is_major = 0; - minor_isotope = 0; - } - const char* name; - class master* master; - class element* elt; - const char* units; - LDBLE standard; - LDBLE ratio; - LDBLE moles; - int total_is_major; - int minor_isotope; + ~master_isotope(){}; + master_isotope() { + name = NULL; + master = NULL; + elt = NULL; + units = NULL; + standard = 0; + ratio = 0; + moles = 0; + total_is_major = 0; + minor_isotope = 0; + } + const char *name; + class master *master; + class element *elt; + const char *units; + LDBLE standard; + LDBLE ratio; + LDBLE moles; + int total_is_major; + int minor_isotope; }; -class calculate_value -{ +class calculate_value { public: - ~calculate_value() {}; - calculate_value() - { - name = NULL; - value = 0; - //commands.clear(); - new_def = 0; - calculated = 0; - linebase = NULL; - varbase = NULL; - loopbase = NULL; - } - const char* name; - LDBLE value; - std::string commands; - int new_def; - int calculated; - void* linebase; - void* varbase; - void* loopbase; + ~calculate_value(){}; + calculate_value() { + name = NULL; + value = 0; + // commands.clear(); + new_def = 0; + calculated = 0; + linebase = NULL; + varbase = NULL; + loopbase = NULL; + } + const char *name; + LDBLE value; + std::string commands; + int new_def; + int calculated; + void *linebase; + void *varbase; + void *loopbase; }; -class isotope_ratio -{ +class isotope_ratio { public: - isotope_ratio() - { - name = NULL; - isotope_name = NULL; - ratio = 0; - converted_ratio = 0; - } - ~isotope_ratio() {}; + isotope_ratio() { + name = NULL; + isotope_name = NULL; + ratio = 0; + converted_ratio = 0; + } + ~isotope_ratio(){}; - const char* name; - const char* isotope_name; - LDBLE ratio; - LDBLE converted_ratio; + const char *name; + const char *isotope_name; + LDBLE ratio; + LDBLE converted_ratio; }; -class isotope_alpha -{ +class isotope_alpha { public: - isotope_alpha() - { - name = NULL; - named_logk = NULL; - value = 0; - } - ~isotope_alpha() {}; - const char* name; - const char* named_logk; - LDBLE value; + isotope_alpha() { + name = NULL; + named_logk = NULL; + value = 0; + } + ~isotope_alpha(){}; + const char *name; + const char *named_logk; + LDBLE value; }; -class system_species -{ +class system_species { public: - ~system_species() {}; - system_species() - { - name = NULL; - type = NULL; - moles = 0; - } - char* name; - char* type; - LDBLE moles; + ~system_species(){}; + system_species() { + name = NULL; + type = NULL; + moles = 0; + } + char *name; + char *type; + LDBLE moles; }; /* tally.c ------------------------------- */ -class tally_buffer -{ +class tally_buffer { public: - ~tally_buffer() {}; - tally_buffer() - { - name = NULL; - master = NULL; - moles = 0; - gfw = 0; - } - const char* name; - class master* master; - LDBLE moles; - LDBLE gfw; + ~tally_buffer(){}; + tally_buffer() { + name = NULL; + master = NULL; + moles = 0; + gfw = 0; + } + const char *name; + class master *master; + LDBLE moles; + LDBLE gfw; }; -class tally -{ +class tally { public: - ~tally() {}; - tally() - { - name = NULL; - type = UnKnown; - add_formula = NULL; - moles = 0; - //formula.clear(); - /* - * first total is initial - * second total is final - * third total is difference (final - initial) - */ - for(size_t i = 0; i < 3; i++) total[i]= NULL; - } - const char* name; - enum entity_type type; - const char* add_formula; - LDBLE moles; - std::vector formula; - /* - * first total is initial - * second total is final - * third total is difference (final - initial) - */ - class tally_buffer* total[3]; + ~tally(){}; + tally() { + name = NULL; + type = UnKnown; + add_formula = NULL; + moles = 0; + // formula.clear(); + /* + * first total is initial + * second total is final + * third total is difference (final - initial) + */ + for (size_t i = 0; i < 3; i++) + total[i] = NULL; + } + const char *name; + enum entity_type type; + const char *add_formula; + LDBLE moles; + std::vector formula; + /* + * first total is initial + * second total is final + * third total is difference (final - initial) + */ + class tally_buffer *total[3]; }; /* transport.c ------------------------------- */ -class spec -{ +class spec { public: - ~spec() {}; - spec() - { - // name of species - name = NULL; - // name of aqueous species in EX species - aq_name = NULL; - // type: AQ or EX - type = 0; - // activity - a = 0; - // log(concentration) - lm = 0; - // log(gamma) - lg = 0; - // concentration for AQ, equivalent fraction for EX - c = 0; - // charge number - z = 0; - // temperature corrected free water diffusion coefficient, m2/s - Dwt = 0; - // temperature factor for Dw - dw_t = 0; - // viscosity factor for Dw - dw_a_v_dif = 0; - // enrichment factor in ddl - erm_ddl = 0; - } - const char* name; - const char* aq_name; - int type; - LDBLE a; - LDBLE lm; - LDBLE lg; - LDBLE c; - LDBLE z; - LDBLE Dwt; - LDBLE dw_t; - LDBLE dw_a_v_dif; - LDBLE erm_ddl; + ~spec(){}; + spec() { + // name of species + name = NULL; + // name of aqueous species in EX species + aq_name = NULL; + // type: AQ or EX + type = 0; + // activity + a = 0; + // log(concentration) + lm = 0; + // log(gamma) + lg = 0; + // concentration for AQ, equivalent fraction for EX + c = 0; + // charge number + z = 0; + // free water diffusion coefficient, m2/s + Dw = 0; + // temperature and viscosity corrected free water diffusion coefficient, + // m2/s + Dwt = 0; + // temperature factor for Dw + dw_t = 0; + // viscosity factor for Dw + dw_a_v_dif = 0; + // enrichment factor in ddl + erm_ddl = 0; + } + const char *name; + const char *aq_name; + int type; + LDBLE a; + LDBLE lm; + LDBLE lg; + LDBLE c; + LDBLE z; + LDBLE Dw; + LDBLE Dwt; + LDBLE dw_t; + LDBLE dw_a_v_dif; + LDBLE erm_ddl; }; -class sol_D -{ +class sol_D { public: - ~sol_D() {}; - sol_D() - { - // number of aqueous + exchange species - count_spec = 0; - // number of exchange species - count_exch_spec = 0; - // total moles of X-, max X- in transport step in sol_D[1], tk - exch_total = 0, x_max = 0, tk_x = 0; - // (tk_x * viscos_0_25) / (298 * viscos_0) - viscos_f0 = 0; - // (viscos_0) / (298 * viscos) - viscos_f = 0; - spec = NULL; - spec_size = 0; - } - int count_spec; - int count_exch_spec; - LDBLE exch_total, x_max, tk_x; - LDBLE viscos_f0, viscos_f; - class spec* spec; - int spec_size; + ~sol_D(){}; + sol_D() { + // number of aqueous + exchange species + count_spec = 0; + // number of exchange species + count_exch_spec = 0; + // total moles of X-, max X- in transport step in sol_D[1], tk + exch_total = 0, x_max = 0, tk_x = 0; + // viscos_0 at I = 0 + viscos_0 = 0; + // viscosity of solution + viscos = 0; + spec = NULL; + spec_size = 0; + } + int count_spec; + int count_exch_spec; + LDBLE exch_total, x_max, tk_x; + LDBLE viscos_0, viscos; + class spec *spec; + int spec_size; }; -class J_ij -{ +class J_ij { public: - ~J_ij() {}; - J_ij() - { - name = NULL; - // species change in cells i and j - tot1 = 0; - tot2 = 0; - tot_stag = 0; - charge = 0; - } - const char* name; - LDBLE tot1, tot2, tot_stag, charge; + ~J_ij(){}; + J_ij() { + name = NULL; + // species change in cells i and j + tot1 = 0; + tot2 = 0; + tot_stag = 0; + charge = 0; + } + const char *name; + LDBLE tot1, tot2, tot_stag, charge; }; -class J_ij_save -{ +class J_ij_save { public: - ~J_ij_save() {}; - J_ij_save() - { - // species change in cells i and j - flux_t = 0; - flux_c = 0; - } - double flux_t, flux_c; + ~J_ij_save(){}; + J_ij_save() { + // species change in cells i and j + flux_t = 0; + flux_c = 0; + } + double flux_t, flux_c; }; -class M_S -{ +class M_S { public: - ~M_S() {}; - M_S() - { - name = NULL; - // master species transport in cells i and j - tot1 = 0; - tot2 = 0; - tot_stag = 0; - charge = 0; - } - const char* name; - LDBLE tot1, tot2, tot_stag, charge; + ~M_S(){}; + M_S() { + name = NULL; + // master species transport in cells i and j + tot1 = 0; + tot2 = 0; + tot_stag = 0; + charge = 0; + } + const char *name; + LDBLE tot1, tot2, tot_stag, charge; }; // Pitzer definitions -typedef enum -{ TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMDA, TYPE_ZETA, - TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other, - TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI +typedef enum { + TYPE_B0, + TYPE_B1, + TYPE_B2, + TYPE_C0, + TYPE_THETA, + TYPE_LAMBDA, + TYPE_ZETA, + TYPE_PSI, + TYPE_ETHETA, + TYPE_ALPHAS, + TYPE_MU, + TYPE_ETA, + TYPE_Other, + TYPE_SIT_EPSILON, + TYPE_SIT_EPSILON_MU, + TYPE_APHI } pitz_param_type; -class pitz_param -{ +class pitz_param { public: - ~pitz_param() {}; - pitz_param() - { - for(size_t i = 0; i < 3; i++) species[i] = NULL; - for (size_t i = 0; i < 3; i++) ispec[i] = -1; - type = TYPE_Other; - p = 0; - U.b0 = 0; - for (size_t i = 0; i < 6; i++) a[i] = 0; - alpha = 0; - os_coef = 0; - for (size_t i = 0; i < 3; i++) ln_coef[i] = 0; - thetas = NULL; - } - const char* species[3]; - int ispec[3]; - pitz_param_type type; - LDBLE p; - union - { - LDBLE b0; - LDBLE b1; - LDBLE b2; - LDBLE c0; - LDBLE theta; - LDBLE lamda; - LDBLE zeta; - LDBLE psi; - LDBLE alphas; - LDBLE mu; - LDBLE eta; - LDBLE eps; - LDBLE eps1; - LDBLE aphi; - } U; - LDBLE a[6]; - LDBLE alpha; - LDBLE os_coef; - LDBLE ln_coef[3]; - class theta_param* thetas; + ~pitz_param(){}; + pitz_param() { + for (size_t i = 0; i < 3; i++) + species[i] = NULL; + for (size_t i = 0; i < 3; i++) + ispec[i] = -1; + type = TYPE_Other; + p = 0; + U.b0 = 0; + for (size_t i = 0; i < 6; i++) + a[i] = 0; + alpha = 0; + os_coef = 0; + for (size_t i = 0; i < 3; i++) + ln_coef[i] = 0; + thetas = NULL; + } + const char *species[3]; + int ispec[3]; + pitz_param_type type; + LDBLE p; + union { + LDBLE b0; + LDBLE b1; + LDBLE b2; + LDBLE c0; + LDBLE theta; + LDBLE lambda; + LDBLE zeta; + LDBLE psi; + LDBLE alphas; + LDBLE mu; + LDBLE eta; + LDBLE eps; + LDBLE eps1; + LDBLE aphi; + } U; + LDBLE a[6]; + LDBLE alpha; + LDBLE os_coef; + LDBLE ln_coef[3]; + class theta_param *thetas; }; -class theta_param -{ +class theta_param { public: - ~theta_param() {}; - theta_param() - { - zj = 0; - zk = 0; - etheta = 0; - ethetap = 0; - } - LDBLE zj; - LDBLE zk; - LDBLE etheta; - LDBLE ethetap; + ~theta_param(){}; + theta_param() { + zj = 0; + zk = 0; + etheta = 0; + ethetap = 0; + } + LDBLE zj; + LDBLE zk; + LDBLE etheta; + LDBLE ethetap; }; -class const_iso -{ +class const_iso { public: - ~const_iso() {}; - const_iso() - { - name = NULL; - value = 0; - uncertainty = 0; - } - const_iso(const char *n, LDBLE v, LDBLE u) - { - name = n; - value = v; - uncertainty = u; - } - const char* name; - LDBLE value; - LDBLE uncertainty; + ~const_iso(){}; + const_iso() { + name = NULL; + value = 0; + uncertainty = 0; + } + const_iso(const char *n, LDBLE v, LDBLE u) { + name = n; + value = v; + uncertainty = u; + } + const char *name; + LDBLE value; + LDBLE uncertainty; }; #endif /* _INC_GLOBAL_STRUCTURES_H */ diff --git a/src/phreeqcpp/input.cpp b/src/phreeqcpp/input.cpp index 7235f4ef..1614f797 100644 --- a/src/phreeqcpp/input.cpp +++ b/src/phreeqcpp/input.cpp @@ -55,7 +55,7 @@ check_line_impl(const char *string, int allow_empty, int allow_eof, * * Arguments: * string Input, character string used in printing error message - * allow_empty Input, True or false, if a blank line is accepable + * allow_empty Input, True or false, if a blank line is acceptable * if false, another line is read * allow_eof Input, True or false, if EOF is acceptable * allow_keyword Input, True or false, if a keyword is acceptable diff --git a/src/phreeqcpp/inverse.cpp b/src/phreeqcpp/inverse.cpp index 9e5c1ccb..8f4a6612 100644 --- a/src/phreeqcpp/inverse.cpp +++ b/src/phreeqcpp/inverse.cpp @@ -74,7 +74,7 @@ inverse_models(void) fprintf(netpath_file, "2.14 # File format\n"); } /* - * Fill in stucture "use". + * Fill in structure "use". */ use.Set_inverse_in(true); use.Set_inverse_ptr(&inverse[n]); diff --git a/src/phreeqcpp/kinetics.cpp b/src/phreeqcpp/kinetics.cpp index d1158e2f..5463fbcd 100644 --- a/src/phreeqcpp/kinetics.cpp +++ b/src/phreeqcpp/kinetics.cpp @@ -1,26 +1,25 @@ -#include "Utils.h" #include "Phreeqc.h" +#include "Utils.h" #include "phqalloc.h" #include -#include "StorageBin.h" -#include "Reaction.h" -#include "cxxKinetics.h" -#include "Solution.h" -#include "cxxMix.h" -#include "PPassemblage.h" -#include "Surface.h" #include "Exchange.h" #include "GasPhase.h" +#include "PPassemblage.h" +#include "Reaction.h" #include "SSassemblage.h" +#include "Solution.h" +#include "StorageBin.h" +#include "Surface.h" #include "Temperature.h" #include "cxxKinetics.h" -#include +#include "cxxMix.h" +#include "nvector_serial.h" /* definitions of type N_Vector and macro */ #include +#include #include -#include "nvector_serial.h" /* definitions of type N_Vector and macro */ - /* NV_Ith_S, prototypes for N_VNew, N_VFree */ +/* NV_Ith_S, prototypes for N_VNew, N_VFree */ /* These macros are defined in order to write code which exactly matches the mathematical problem description given above. @@ -34,8 +33,9 @@ DENSE_ELEM macro in dense.h. DENSE_ELEM numbers rows and columns of a dense matrix starting from 0. */ -#define Ith(v,i) NV_Ith_S(v,i-1) /* Ith numbers components 1..NEQ */ -#define IJth(A,i,j) DENSE_ELEM(A,i-1,j-1) /* IJth numbers rows,cols 1..NEQ */ +#define Ith(v, i) NV_Ith_S(v, i - 1) /* Ith numbers components 1..NEQ */ +#define IJth(A, i, j) \ + DENSE_ELEM(A, i - 1, j - 1) /* IJth numbers rows,cols 1..NEQ */ #define MAX_DIVIDE 2 #define KINETICS_TOL 1e-8; @@ -49,3131 +49,2834 @@ static char THIS_FILE[] = __FILE__; #endif /* ---------------------------------------------------------------------- */ -int Phreeqc:: -calc_kinetic_reaction(cxxKinetics *kinetics_ptr, LDBLE time_step) +int Phreeqc::calc_kinetic_reaction(cxxKinetics *kinetics_ptr, LDBLE time_step) /* ---------------------------------------------------------------------- */ { -/* - * Go through kinetic components to - * determine rates and - * a list of elements and amounts in - * the reaction. - */ - int j, return_value; - LDBLE coef; - char l_command[] = "run"; - class rate *rate_ptr; + /* + * Go through kinetic components to + * determine rates and + * a list of elements and amounts in + * the reaction. + */ + int j, return_value; + LDBLE coef; + char l_command[] = "run"; + class rate *rate_ptr; + /* + * Go through list and generate list of elements and + * coefficient of elements in reaction + */ + return_value = OK; + count_elts = 0; + paren_count = 0; + rate_time = time_step; + + /* t1 = clock(); */ + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + coef = 0.0; + /* + * Send command to basic interpreter + */ + rate_ptr = rate_search(kinetics_comp_ptr->Get_rate_name().c_str(), &j); + if (rate_ptr == NULL) { + error_string = sformatf("Rate not found for %s", + kinetics_comp_ptr->Get_rate_name().c_str()); + error_msg(error_string, STOP); + } else { + rate_moles = NAN; + rate_m = kinetics_comp_ptr->Get_m(); + rate_m0 = kinetics_comp_ptr->Get_m0(); + rate_p = kinetics_comp_ptr->Get_d_params(); + count_rate_p = (int)kinetics_comp_ptr->Get_d_params().size(); + if (rate_ptr->new_def == TRUE) { + if (basic_compile(rates[j].commands.c_str(), &rates[j].linebase, + &rates[j].varbase, &rates[j].loopbase) != 0) { + error_string = sformatf("Fatal Basic error in rate %s.", + kinetics_comp_ptr->Get_rate_name().c_str()); + error_msg(error_string, STOP); + } + + rate_ptr->new_def = FALSE; + } + if (basic_run(l_command, rates[j].linebase, rates[j].varbase, + rates[j].loopbase) != 0) { + error_string = sformatf("Fatal Basic error in rate %s.", + kinetics_comp_ptr->Get_rate_name().c_str()); + error_msg(error_string, STOP); + } + if (std::isnan(rate_moles)) { + error_string = sformatf("Moles of reaction not SAVEed for %s.", + kinetics_comp_ptr->Get_rate_name().c_str()); + error_msg(error_string, STOP); + } else { + + coef = rate_moles; + } + } + /* + * Accumulate moles of reaction for component + */ + kinetics_comp_ptr->Set_moles(kinetics_comp_ptr->Get_moles() + coef); + if (coef == 0.0) + continue; + } + /* t2=clock(); + printf("secs in reac %e, t2 %e\n", t2-t1, t1); + */ + return (return_value); +} +/* ---------------------------------------------------------------------- */ +int Phreeqc::calc_final_kinetic_reaction(cxxKinetics *kinetics_ptr) +/* ---------------------------------------------------------------------- */ +{ + /* + * Go through kinetic components to + * using extrapolated values, which were + * stored in moles in run_kinetics + */ + LDBLE coef; + class phase *phase_ptr; + class master *master_ptr; + int count = 0; /* * Go through list and generate list of elements and * coefficient of elements in reaction */ - return_value = OK; - count_elts = 0; - paren_count = 0; - rate_time = time_step; - -/* t1 = clock(); */ - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - coef = 0.0; -/* - * Send command to basic interpreter - */ - rate_ptr = rate_search(kinetics_comp_ptr->Get_rate_name().c_str(), &j); - if (rate_ptr == NULL) - { - error_string = sformatf( "Rate not found for %s", - kinetics_comp_ptr->Get_rate_name().c_str()); - error_msg(error_string, STOP); - } - else - { - rate_moles = NAN; - rate_m = kinetics_comp_ptr->Get_m(); - rate_m0 = kinetics_comp_ptr->Get_m0(); - rate_p = kinetics_comp_ptr->Get_d_params(); - count_rate_p = (int) kinetics_comp_ptr->Get_d_params().size(); - if (rate_ptr->new_def == TRUE) - { - if (basic_compile - (rates[j].commands.c_str(), &rates[j].linebase, &rates[j].varbase, - &rates[j].loopbase) != 0) - { - error_string = sformatf( "Fatal Basic error in rate %s.", - kinetics_comp_ptr->Get_rate_name().c_str()); - error_msg(error_string, STOP); - } - - rate_ptr->new_def = FALSE; - } - if (basic_run - (l_command, rates[j].linebase, rates[j].varbase, - rates[j].loopbase) != 0) - { - error_string = sformatf( "Fatal Basic error in rate %s.", - kinetics_comp_ptr->Get_rate_name().c_str()); - error_msg(error_string, STOP); - } - if (std::isnan(rate_moles)) - { - error_string = sformatf( "Moles of reaction not SAVEed for %s.", - kinetics_comp_ptr->Get_rate_name().c_str()); - error_msg(error_string, STOP); - } - else - { - - coef = rate_moles; - } - } -/* - * Accumulate moles of reaction for component - */ - kinetics_comp_ptr->Set_moles(kinetics_comp_ptr->Get_moles() + coef); - if (coef == 0.0) - continue; - } -/* t2=clock(); - printf("secs in reac %e, t2 %e\n", t2-t1, t1); - */ - return (return_value); -} -/* ---------------------------------------------------------------------- */ -int Phreeqc:: -calc_final_kinetic_reaction(cxxKinetics *kinetics_ptr) -/* ---------------------------------------------------------------------- */ -{ -/* - * Go through kinetic components to - * using extrapolated values, which were - * stored in moles in run_kinetics - */ - LDBLE coef; - class phase *phase_ptr; - class master *master_ptr; - int count= 0; -/* - * Go through list and generate list of elements and - * coefficient of elements in reaction - */ -RESTART: // if limiting rates, jump to here - count++; - kinetics_ptr->Get_totals().clear(); - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - count_elts = 0; - paren_count = 0; - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - if (kinetics_comp_ptr->Get_moles() > m_temp[i]) - { - kinetics_comp_ptr->Set_moles(m_temp[i]); - kinetics_comp_ptr->Set_m(0); - } - coef = kinetics_comp_ptr->Get_moles(); - if (coef == 0.0) - continue; -/* - * Reactant is a pure phase, copy formula into token - */ - cxxNameDouble::iterator it = kinetics_comp_ptr->Get_namecoef().begin(); - for ( ; it != kinetics_comp_ptr->Get_namecoef().end(); it++) - { - std::string name = it->first; - LDBLE coef1 = it->second; - phase_ptr = NULL; - int k; - phase_ptr = phase_bsearch(name.c_str(), &k, FALSE); - if (phase_ptr != NULL) - { - add_elt_list(phase_ptr->next_elt, - coef *coef1); - } - else - { - const char* ptr = name.c_str(); - if (get_elts_in_species(&ptr, coef * coef1) == ERROR) - { - error_string = sformatf("Error in -formula: %s", name.c_str()); - error_msg(error_string, CONTINUE); - } - } - } - if (use.Get_exchange_ptr() != NULL - && use.Get_exchange_ptr()->Get_related_rate()) - { - cxxExchange * exchange_ptr = use.Get_exchange_ptr(); - for(size_t j = 0; j < exchange_ptr->Get_exchange_comps().size(); j++) - { - std::string name(exchange_ptr->Get_exchange_comps()[j].Get_rate_name()); - if (name.size() > 0) - { - if (strcmp_nocase - (kinetics_comp_ptr->Get_rate_name().c_str(), - name.c_str()) == 0) - { - /* found kinetics component */ - std::string formula = exchange_ptr->Get_exchange_comps()[j].Get_formula().c_str(); - const char* ptr = formula.c_str(); - if (get_elts_in_species(&ptr, -coef*exchange_ptr->Get_exchange_comps()[j].Get_phase_proportion()) == ERROR) - { - error_string = sformatf("Error in -formula: %s", formula.c_str()); - error_msg(error_string, CONTINUE); - } - } - } - } - - } - if (use.Get_surface_ptr() != NULL && use.Get_surface_ptr()->Get_related_rate()) - { - for (size_t j = 0; j < use.Get_surface_ptr()->Get_surface_comps().size(); j++) - { - cxxSurfaceComp *surface_comp_ptr = &(use.Get_surface_ptr()->Get_surface_comps()[j]); - if (surface_comp_ptr->Get_rate_name().size() > 0) - { - if (strcmp_nocase - (kinetics_comp_ptr->Get_rate_name().c_str(), - surface_comp_ptr->Get_rate_name().c_str()) == 0) - { - /* found kinetics component */ - std::string temp_formula = surface_comp_ptr->Get_formula().c_str(); - const char* cptr = temp_formula.c_str(); - /* Surface = 0 when m becomes low ... - */ - if (0.9 * surface_comp_ptr->Get_phase_proportion() * - (kinetics_comp_ptr->Get_m()) < MIN_RELATED_SURFACE) - { - master_ptr = master_bsearch(surface_comp_ptr->Get_master_element().c_str()); - if (master_ptr != NULL) - { - master_ptr->total = 0.0; - } - } - else - { - if (get_elts_in_species(&cptr, -coef * surface_comp_ptr->Get_phase_proportion()) == ERROR) - { - error_string = sformatf("Error in -formula: %s", temp_formula.c_str()); - error_msg(error_string, CONTINUE); - } - } - } - } - } - } - kinetics_comp_ptr->Set_moles_of_reaction(elt_list_NameDouble()); - kinetics_ptr->Get_totals().add_extensive(kinetics_comp_ptr->Get_moles_of_reaction(), 1.0); - } - if (count > 2) - { +RESTART: // if limiting rates, jump to here + count++; + kinetics_ptr->Get_totals().clear(); + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + count_elts = 0; + paren_count = 0; + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + if (kinetics_comp_ptr->Get_moles() > m_temp[i]) { + kinetics_comp_ptr->Set_moles(m_temp[i]); + kinetics_comp_ptr->Set_m(0); + } + coef = kinetics_comp_ptr->Get_moles(); + if (coef == 0.0) + continue; + /* + * Reactant is a pure phase, copy formula into token + */ + cxxNameDouble::iterator it = kinetics_comp_ptr->Get_namecoef().begin(); + for (; it != kinetics_comp_ptr->Get_namecoef().end(); it++) { + std::string name = it->first; + LDBLE coef1 = it->second; + phase_ptr = NULL; + int k; + phase_ptr = phase_bsearch(name.c_str(), &k, FALSE); + if (phase_ptr != NULL) { + add_elt_list(phase_ptr->next_elt, coef * coef1); + } else { + const char *ptr = name.c_str(); + if (get_elts_in_species(&ptr, coef * coef1) == ERROR) { + error_string = sformatf("Error in -formula: %s", name.c_str()); + error_msg(error_string, CONTINUE); + } + } + } + if (use.Get_exchange_ptr() != NULL && + use.Get_exchange_ptr()->Get_related_rate()) { + cxxExchange *exchange_ptr = use.Get_exchange_ptr(); + for (size_t j = 0; j < exchange_ptr->Get_exchange_comps().size(); j++) { + std::string name(exchange_ptr->Get_exchange_comps()[j].Get_rate_name()); + if (name.size() > 0) { + if (strcmp_nocase(kinetics_comp_ptr->Get_rate_name().c_str(), + name.c_str()) == 0) { + /* found kinetics component */ + std::string formula = + exchange_ptr->Get_exchange_comps()[j].Get_formula().c_str(); + const char *ptr = formula.c_str(); + if (get_elts_in_species( + &ptr, -coef * exchange_ptr->Get_exchange_comps()[j] + .Get_phase_proportion()) == ERROR) { + error_string = sformatf("Error in -formula: %s", formula.c_str()); + error_msg(error_string, CONTINUE); + } + } + } + } + } + if (use.Get_surface_ptr() != NULL && + use.Get_surface_ptr()->Get_related_rate()) { + for (size_t j = 0; j < use.Get_surface_ptr()->Get_surface_comps().size(); + j++) { + cxxSurfaceComp *surface_comp_ptr = + &(use.Get_surface_ptr()->Get_surface_comps()[j]); + if (surface_comp_ptr->Get_rate_name().size() > 0) { + if (strcmp_nocase(kinetics_comp_ptr->Get_rate_name().c_str(), + surface_comp_ptr->Get_rate_name().c_str()) == 0) { + /* found kinetics component */ + std::string temp_formula = surface_comp_ptr->Get_formula().c_str(); + const char *cptr = temp_formula.c_str(); + /* Surface = 0 when m becomes low ... + */ + if (0.9 * surface_comp_ptr->Get_phase_proportion() * + (kinetics_comp_ptr->Get_m()) < + MIN_RELATED_SURFACE) { + master_ptr = master_bsearch( + surface_comp_ptr->Get_master_element().c_str()); + if (master_ptr != NULL) { + master_ptr->total = 0.0; + } + } else { + if (get_elts_in_species( + &cptr, + -coef * surface_comp_ptr->Get_phase_proportion()) == + ERROR) { + error_string = + sformatf("Error in -formula: %s", temp_formula.c_str()); + error_msg(error_string, CONTINUE); + } + } + } + } + } + } + kinetics_comp_ptr->Set_moles_of_reaction(elt_list_NameDouble()); + kinetics_ptr->Get_totals().add_extensive( + kinetics_comp_ptr->Get_moles_of_reaction(), 1.0); + } + if (count > 2) { #if !defined(R_SO) - fprintf(stderr, "Too many limit_rates-.\n"); + fprintf(stderr, "Too many limit_rates-.\n"); #else - error_msg("Too many limit_rates-.\n"); + error_msg("Too many limit_rates-.\n"); #endif - } - else - { - if (limit_rates(kinetics_ptr)) - goto RESTART; - } - if (count > 2) - { + } else { + if (limit_rates(kinetics_ptr)) + goto RESTART; + } + if (count > 2) { #if !defined(R_SO) - fprintf(stderr, "Too many limit_rates+.\n"); + fprintf(stderr, "Too many limit_rates+.\n"); #else - error_msg("Too many limit_rates+.\n"); + error_msg("Too many limit_rates+.\n"); #endif - } - return (OK); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver, - LDBLE step_fraction) +int Phreeqc::rk_kinetics(int i, LDBLE kin_time, int use_mix, int nsaver, + LDBLE step_fraction) /* ---------------------------------------------------------------------- */ { -/* - * Runge-Kutta-Fehlberg method; 6 evaluations of the derivative - * give O(h^5) global error and error estimate - * calc_kinetic_reaction(.., ..) calculates moles of intermediate derivatives; - * these are calc'd for the whole step h. - * calc_final_kinetic reaction(..) translates moles to PHREEQC reaction. - */ - int k, save_old; - int l_bad, step_bad, step_ok; - int n_reactions; - LDBLE h, h_old, h_sum; - LDBLE l_error, error_max, safety, moles_max, moles_reduction; - cxxKinetics *kinetics_ptr; - int equal_rate, zero_rate; + /* + * Runge-Kutta-Fehlberg method; 6 evaluations of the derivative + * give O(h^5) global error and error estimate + * calc_kinetic_reaction(.., ..) calculates moles of intermediate + *derivatives; these are calc'd for the whole step h. calc_final_kinetic + *reaction(..) translates moles to PHREEQC reaction. + */ + int k, save_old; + int l_bad, step_bad, step_ok; + int n_reactions; + LDBLE h, h_old, h_sum; + LDBLE l_error, error_max, safety, moles_max, moles_reduction; + cxxKinetics *kinetics_ptr; + int equal_rate, zero_rate; - cxxPPassemblage *pp_assemblage_save = NULL; - cxxSSassemblage *ss_assemblage_save = NULL; + cxxPPassemblage *pp_assemblage_save = NULL; + cxxSSassemblage *ss_assemblage_save = NULL; - LDBLE b31 = 3. / 40., b32 = 9. / 40., - b51 = -11. / 54., b53 = -70. / 27., b54 = 35. / 27., - b61 = 1631. / 55296., b62 = 175. / 512., b63 = 575. / 13824., b64 = - 44275. / 110592., b65 = 253. / 4096., c1 = 37. / 378., c3 = - 250. / 621., c4 = 125. / 594., c6 = 512. / 1771., dc5 = - -277. / 14336.; - LDBLE dc1 = c1 - 2825. / 27648., dc3 = c3 - 18575. / 48384., dc4 = - c4 - 13525. / 55296., dc6 = c6 - 0.25; -/* - * Save kinetics i and solution i, if necessary - */ - save_old = -2 - (count_cells * (1 + stag_data.count_stag) + 2); - Utilities::Rxn_copy(Rxn_kinetics_map, i, save_old); - if (nsaver != i) - { - Utilities::Rxn_copy(Rxn_solution_map, i, save_old); - } + LDBLE b31 = 3. / 40., b32 = 9. / 40., b51 = -11. / 54., b53 = -70. / 27., + b54 = 35. / 27., b61 = 1631. / 55296., b62 = 175. / 512., + b63 = 575. / 13824., b64 = 44275. / 110592., b65 = 253. / 4096., + c1 = 37. / 378., c3 = 250. / 621., c4 = 125. / 594., c6 = 512. / 1771., + dc5 = -277. / 14336.; + LDBLE dc1 = c1 - 2825. / 27648., dc3 = c3 - 18575. / 48384., + dc4 = c4 - 13525. / 55296., dc6 = c6 - 0.25; + /* + * Save kinetics i and solution i, if necessary + */ + save_old = -2 - (count_cells * (1 + stag_data.count_stag) + 2); + Utilities::Rxn_copy(Rxn_kinetics_map, i, save_old); + if (nsaver != i) { + Utilities::Rxn_copy(Rxn_solution_map, i, save_old); + } -/* - * Malloc some space - */ - kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); - if (kinetics_ptr == NULL) - return (OK); - n_reactions = (int) kinetics_ptr->Get_kinetics_comps().size(); - rk_moles.resize(6 * (size_t)n_reactions); + /* + * Malloc some space + */ + kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); + if (kinetics_ptr == NULL) + return (OK); + n_reactions = (int)kinetics_ptr->Get_kinetics_comps().size(); + rk_moles.resize(6 * (size_t)n_reactions); - /*if (use_mix != NOMIX) last_model.force_prep = TRUE; */ - set_and_run_wrapper(i, use_mix, FALSE, i, step_fraction); - run_reactions_iterations += iterations; + /*if (use_mix != NOMIX) last_model.force_prep = TRUE; */ + set_and_run_wrapper(i, use_mix, FALSE, i, step_fraction); + run_reactions_iterations += iterations; - saver(); - if (state == TRANSPORT || state == PHAST) - { - set_transport(i, NOMIX, TRUE, i); - } - else if (state == ADVECTION) - { - set_advection(i, NOMIX, TRUE, i); - } - else if (state == REACTION) - { - set_reaction(i, NOMIX, TRUE); - } - kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); + saver(); + if (state == TRANSPORT || state == PHAST) { + set_transport(i, NOMIX, TRUE, i); + } else if (state == ADVECTION) { + set_advection(i, NOMIX, TRUE, i); + } else if (state == REACTION) { + set_reaction(i, NOMIX, TRUE); + } + kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); - step_bad = step_ok = 0; - l_bad = FALSE; - h_sum = 0.; - h = h_old = kin_time; - moles_max = 0.1; - moles_reduction = 1.0; - safety = 0.7; - if (kinetics_ptr->Get_rk() < 1) - kinetics_ptr->Set_rk(1); - else if (kinetics_ptr->Get_rk() > 3) - kinetics_ptr->Set_rk(6); + step_bad = step_ok = 0; + l_bad = FALSE; + h_sum = 0.; + h = h_old = kin_time; + moles_max = 0.1; + moles_reduction = 1.0; + safety = 0.7; + if (kinetics_ptr->Get_rk() < 1) + kinetics_ptr->Set_rk(1); + else if (kinetics_ptr->Get_rk() > 3) + kinetics_ptr->Set_rk(6); - if (kinetics_ptr->Get_rk() == 6) - equal_rate = FALSE; - else - equal_rate = TRUE; -/* - * if step_divide > 1, initial timestep is divided - * if < 1, step_divide indicates maximal reaction... - */ - if (kinetics_ptr->Get_step_divide() > 1.0) - { - h = h_old = kin_time / kinetics_ptr->Get_step_divide(); - equal_rate = FALSE; - } - else if (kinetics_ptr->Get_step_divide() < 1.0) - moles_max = kinetics_ptr->Get_step_divide(); + if (kinetics_ptr->Get_rk() == 6) + equal_rate = FALSE; + else + equal_rate = TRUE; + /* + * if step_divide > 1, initial timestep is divided + * if < 1, step_divide indicates maximal reaction... + */ + if (kinetics_ptr->Get_step_divide() > 1.0) { + h = h_old = kin_time / kinetics_ptr->Get_step_divide(); + equal_rate = FALSE; + } else if (kinetics_ptr->Get_step_divide() < 1.0) + moles_max = kinetics_ptr->Get_step_divide(); - rate_sim_time = rate_sim_time_start + h_sum; + rate_sim_time = rate_sim_time_start + h_sum; - status(0, NULL); - while (h_sum < kin_time) - { + status(0, NULL); + while (h_sum < kin_time) { - if (step_bad > kinetics_ptr->Get_bad_step_max()) - { - error_string = sformatf( - "Bad RK steps > %d in cell %d. Please decrease (time)step or increase -bad_step_max.", - kinetics_ptr->Get_bad_step_max(), cell_no); - error_msg(error_string, STOP); - } + if (step_bad > kinetics_ptr->Get_bad_step_max()) { + error_string = sformatf("Bad RK steps > %d in cell %d. Please decrease " + "(time)step or increase -bad_step_max.", + kinetics_ptr->Get_bad_step_max(), cell_no); + error_msg(error_string, STOP); + } - MOLES_TOO_LARGE: - if (moles_reduction > 1.0) - { - h_old = h; - h = safety * h / (1.0 + moles_reduction); - moles_reduction = 1.0; - equal_rate = FALSE; - l_bad = TRUE; - } -/* - * find k1 - */ - if (l_bad == TRUE) - { - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - rk_moles[j] *= (h / h_old); - kinetics_comp_ptr->Set_moles(rk_moles[j] * 0.2); - kinetics_comp_ptr->Set_m(m_temp[j]); - } - l_bad = FALSE; - } - else - { -/* - * define pointers for calc_kinetic_, they are lost after saver()... - */ - if (state == TRANSPORT || state == PHAST) - { - set_transport(i, NOMIX, TRUE, i); - } - else if (state == ADVECTION) - { - set_advection(i, NOMIX, TRUE, i); - } - else if (state == REACTION) - { - set_reaction(i, NOMIX, TRUE); - } - /* - * Moles of minerals and solid solutions may change to make positive - * concentrations. Reactions may take out more than is present in - * solution. - */ - if (use.Get_pp_assemblage_ptr() != NULL) - { - cxxPPassemblage * pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_pp_assemblage_ptr()->Get_n_user()); - assert(pp_assemblage_ptr); - pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr); - } - if (use.Get_ss_assemblage_ptr() != NULL) - { - cxxSSassemblage * ss_assemblage_ptr = Utilities::Rxn_find(Rxn_ss_assemblage_map, use.Get_ss_assemblage_ptr()->Get_n_user()); - assert(ss_assemblage_ptr); - ss_assemblage_save = new cxxSSassemblage(*ss_assemblage_ptr); - } - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(0.); - m_temp[j] = kinetics_comp_ptr->Get_m(); - } + MOLES_TOO_LARGE: + if (moles_reduction > 1.0) { + h_old = h; + h = safety * h / (1.0 + moles_reduction); + moles_reduction = 1.0; + equal_rate = FALSE; + l_bad = TRUE; + } + /* + * find k1 + */ + if (l_bad == TRUE) { + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + rk_moles[j] *= (h / h_old); + kinetics_comp_ptr->Set_moles(rk_moles[j] * 0.2); + kinetics_comp_ptr->Set_m(m_temp[j]); + } + l_bad = FALSE; + } else { + /* + * define pointers for calc_kinetic_, they are lost after saver()... + */ + if (state == TRANSPORT || state == PHAST) { + set_transport(i, NOMIX, TRUE, i); + } else if (state == ADVECTION) { + set_advection(i, NOMIX, TRUE, i); + } else if (state == REACTION) { + set_reaction(i, NOMIX, TRUE); + } + /* + * Moles of minerals and solid solutions may change to make positive + * concentrations. Reactions may take out more than is present in + * solution. + */ + if (use.Get_pp_assemblage_ptr() != NULL) { + cxxPPassemblage *pp_assemblage_ptr = Utilities::Rxn_find( + Rxn_pp_assemblage_map, use.Get_pp_assemblage_ptr()->Get_n_user()); + assert(pp_assemblage_ptr); + pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr); + } + if (use.Get_ss_assemblage_ptr() != NULL) { + cxxSSassemblage *ss_assemblage_ptr = Utilities::Rxn_find( + Rxn_ss_assemblage_map, use.Get_ss_assemblage_ptr()->Get_n_user()); + assert(ss_assemblage_ptr); + ss_assemblage_save = new cxxSSassemblage(*ss_assemblage_ptr); + } + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(0.); + m_temp[j] = kinetics_comp_ptr->Get_m(); + } - rate_sim_time = rate_sim_time_start + h_sum; - calc_kinetic_reaction(kinetics_ptr, h); + rate_sim_time = rate_sim_time_start + h_sum; + calc_kinetic_reaction(kinetics_ptr, h); - /* store k1 in rk_moles ... */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (moles_reduction * moles_max < fabs(kinetics_comp_ptr->Get_moles())) - { - moles_reduction = fabs(kinetics_comp_ptr->Get_moles()) / moles_max; - } - /* define reaction for calculating k2 ... */ - rk_moles[j] = kinetics_comp_ptr->Get_moles(); - kinetics_comp_ptr->Set_moles(kinetics_comp_ptr->Get_moles() * 0.2); - } - if (moles_reduction > 1.0) - goto MOLES_TOO_LARGE; - } -/* - * Quit rk with rk = 1 and equal rates ... - */ - if (kinetics_ptr->Get_rk() == 1 && equal_rate) - { - zero_rate = TRUE; - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(rk_moles[j]); - if (fabs(kinetics_comp_ptr->Get_moles()) > MIN_TOTAL) - zero_rate = FALSE; - } + /* store k1 in rk_moles ... */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (moles_reduction * moles_max < + fabs(kinetics_comp_ptr->Get_moles())) { + moles_reduction = fabs(kinetics_comp_ptr->Get_moles()) / moles_max; + } + /* define reaction for calculating k2 ... */ + rk_moles[j] = kinetics_comp_ptr->Get_moles(); + kinetics_comp_ptr->Set_moles(kinetics_comp_ptr->Get_moles() * 0.2); + } + if (moles_reduction > 1.0) + goto MOLES_TOO_LARGE; + } + /* + * Quit rk with rk = 1 and equal rates ... + */ + if (kinetics_ptr->Get_rk() == 1 && equal_rate) { + zero_rate = TRUE; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(rk_moles[j]); + if (fabs(kinetics_comp_ptr->Get_moles()) > MIN_TOTAL) + zero_rate = FALSE; + } - if (zero_rate == FALSE) - { - calc_final_kinetic_reaction(kinetics_ptr); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); - if (kinetics_comp_ptr->Get_m() < 1.e-30) - kinetics_comp_ptr->Set_m(0); - kinetics_comp_ptr->Set_moles(0.); - } - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == - MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; - calc_kinetic_reaction(kinetics_ptr, h); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (fabs(rk_moles[j] - kinetics_comp_ptr->Get_moles()) > - kinetics_comp_ptr->Get_tol()) - { - equal_rate = FALSE; - break; - } - } - } - if (zero_rate || equal_rate) - { - /* removing the following line causes different results for - example 6 distributed with the program */ - saver(); + if (zero_rate == FALSE) { + calc_final_kinetic_reaction(kinetics_ptr); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + if (kinetics_comp_ptr->Get_m() < 1.e-30) + kinetics_comp_ptr->Set_m(0); + kinetics_comp_ptr->Set_moles(0.); + } + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; + calc_kinetic_reaction(kinetics_ptr, h); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (fabs(rk_moles[j] - kinetics_comp_ptr->Get_moles()) > + kinetics_comp_ptr->Get_tol()) { + equal_rate = FALSE; + break; + } + } + } + if (zero_rate || equal_rate) { + /* removing the following line causes different results for + example 6 distributed with the program */ + saver(); - /* Free space */ + /* Free space */ - if (pp_assemblage_save != NULL) - { - delete pp_assemblage_save; - pp_assemblage_save = NULL; - } - if (ss_assemblage_save != NULL) - { - delete ss_assemblage_save; - ss_assemblage_save = NULL; - } - goto EQUAL_RATE_OUT; - } - else - { - kinetics_ptr->Set_rk(3); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(0.2 * rk_moles[j]); - } - } - } -/* - * Continue with rk ... - */ - calc_final_kinetic_reaction(kinetics_ptr); - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; + if (pp_assemblage_save != NULL) { + delete pp_assemblage_save; + pp_assemblage_save = NULL; + } + if (ss_assemblage_save != NULL) { + delete ss_assemblage_save; + ss_assemblage_save = NULL; + } + goto EQUAL_RATE_OUT; + } else { + kinetics_ptr->Set_rk(3); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(0.2 * rk_moles[j]); + } + } + } + /* + * Continue with rk ... + */ + calc_final_kinetic_reaction(kinetics_ptr); + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; -/* - * find k2 - */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); - kinetics_comp_ptr->Set_moles(0.); - } - rate_sim_time = rate_sim_time_start + h_sum + 0.2 * h; - calc_kinetic_reaction(kinetics_ptr, h); + /* + * find k2 + */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + kinetics_comp_ptr->Set_moles(0.); + } + rate_sim_time = rate_sim_time_start + h_sum + 0.2 * h; + calc_kinetic_reaction(kinetics_ptr, h); - /* Reset to values of last saver() */ - if (pp_assemblage_save != NULL) - { - Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = *pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); - } - if (ss_assemblage_save != NULL) - { - Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); - } + /* Reset to values of last saver() */ + if (pp_assemblage_save != NULL) { + Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = + *pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); + } + if (ss_assemblage_save != NULL) { + Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = + *ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); + } - /* store k2 in rk_moles */ - k = n_reactions; - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (moles_reduction * moles_max < - fabs(kinetics_comp_ptr->Get_moles())) - { - moles_reduction = - fabs(kinetics_comp_ptr->Get_moles()) / moles_max; - } - /* define reaction for calculating k3 */ - rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); + /* store k2 in rk_moles */ + k = n_reactions; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (moles_reduction * moles_max < fabs(kinetics_comp_ptr->Get_moles())) { + moles_reduction = fabs(kinetics_comp_ptr->Get_moles()) / moles_max; + } + /* define reaction for calculating k3 */ + rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); - kinetics_comp_ptr->Set_moles(b31 * rk_moles[j] - + b32 * rk_moles[k + j]); -/* - * check for equal_rate ... - */ - if (equal_rate - && fabs(rk_moles[j] - rk_moles[k + j]) > - kinetics_comp_ptr->Get_tol()) - { - equal_rate = FALSE; - } - } - if (moles_reduction > 1.0) - goto MOLES_TOO_LARGE; -/* - * Quit rk with rk = 2 and equal rates ... - */ - if (kinetics_ptr->Get_rk() == 2 && equal_rate) - { - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles( - 0.3 * rk_moles[j] + 0.7 * rk_moles[k + j]); - } - calc_final_kinetic_reaction(kinetics_ptr); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); - if (kinetics_comp_ptr->Get_m() < 1.e-30) - kinetics_comp_ptr->Set_m(0); - kinetics_comp_ptr->Set_moles(0.); - } - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; -/* - * Move next calc'n to rk = 1 when initial rate equals final rate ... - */ - calc_kinetic_reaction(kinetics_ptr, h); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (fabs(rk_moles[j] - kinetics_comp_ptr->Get_moles()) > - kinetics_comp_ptr->Get_tol()) - { - equal_rate = FALSE; - break; - } - } - if (equal_rate) - kinetics_ptr->Set_rk(1); + kinetics_comp_ptr->Set_moles(b31 * rk_moles[j] + b32 * rk_moles[k + j]); + /* + * check for equal_rate ... + */ + if (equal_rate && + fabs(rk_moles[j] - rk_moles[k + j]) > kinetics_comp_ptr->Get_tol()) { + equal_rate = FALSE; + } + } + if (moles_reduction > 1.0) + goto MOLES_TOO_LARGE; + /* + * Quit rk with rk = 2 and equal rates ... + */ + if (kinetics_ptr->Get_rk() == 2 && equal_rate) { + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(0.3 * rk_moles[j] + 0.7 * rk_moles[k + j]); + } + calc_final_kinetic_reaction(kinetics_ptr); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + if (kinetics_comp_ptr->Get_m() < 1.e-30) + kinetics_comp_ptr->Set_m(0); + kinetics_comp_ptr->Set_moles(0.); + } + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; + /* + * Move next calc'n to rk = 1 when initial rate equals final rate ... + */ + calc_kinetic_reaction(kinetics_ptr, h); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (fabs(rk_moles[j] - kinetics_comp_ptr->Get_moles()) > + kinetics_comp_ptr->Get_tol()) { + equal_rate = FALSE; + break; + } + } + if (equal_rate) + kinetics_ptr->Set_rk(1); - saver(); + saver(); - /* Free space */ + /* Free space */ - if (pp_assemblage_save != NULL) - { - delete pp_assemblage_save; - pp_assemblage_save = NULL; - } - if (ss_assemblage_save != NULL) - { - Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); - } - goto EQUAL_RATE_OUT; - } -/* - * Continue runge_kutta.. - */ - calc_final_kinetic_reaction(kinetics_ptr); - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; -/* - * find k3 - */ - - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m (m_temp[j] - kinetics_comp_ptr->Get_moles()); - kinetics_comp_ptr->Set_moles(0.); - } - rate_sim_time = rate_sim_time_start + h_sum + 0.3 * h; - calc_kinetic_reaction(kinetics_ptr, h); + if (pp_assemblage_save != NULL) { + delete pp_assemblage_save; + pp_assemblage_save = NULL; + } + if (ss_assemblage_save != NULL) { + Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = + *ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); + } + goto EQUAL_RATE_OUT; + } + /* + * Continue runge_kutta.. + */ + calc_final_kinetic_reaction(kinetics_ptr); + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; + /* + * find k3 + */ - /* Reset to values of last saver() */ - if (pp_assemblage_save != NULL) - { - Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = *pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); - } - if (ss_assemblage_save != NULL) - { - Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); - } + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + kinetics_comp_ptr->Set_moles(0.); + } + rate_sim_time = rate_sim_time_start + h_sum + 0.3 * h; + calc_kinetic_reaction(kinetics_ptr, h); - /* store k3 in rk_moles */ - k = 2 * n_reactions; - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (moles_reduction * moles_max < - fabs(kinetics_comp_ptr->Get_moles())) - { - moles_reduction = - fabs(kinetics_comp_ptr->Get_moles()) / moles_max; - } - /* define reaction for calculating k4 ... */ - rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); + /* Reset to values of last saver() */ + if (pp_assemblage_save != NULL) { + Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = + *pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); + } + if (ss_assemblage_save != NULL) { + Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = + *ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); + } - kinetics_comp_ptr->Set_moles(0.3 * rk_moles[j] - - 0.9 * rk_moles[n_reactions + j] + 1.2 * rk_moles[k + j]); -/* - * check for equal_rate ... - */ - if (equal_rate - && fabs(rk_moles[j] - rk_moles[k + j]) > - kinetics_comp_ptr->Get_tol()) - equal_rate = FALSE; - } - if (moles_reduction > 1.0) - goto MOLES_TOO_LARGE; -/* - * Quit rk with rk = 3 and equal rates ... - */ - if (kinetics_ptr->Get_rk() == 3 && equal_rate) - { - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(0.5 * rk_moles[j] - - 1.5 * rk_moles[n_reactions + j] + 2 * rk_moles[k + j]); - } - calc_final_kinetic_reaction(kinetics_ptr); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); - if (kinetics_comp_ptr->Get_m() < 1.e-30) - kinetics_comp_ptr->Set_m(0.); - kinetics_comp_ptr->Set_moles(0.); - } + /* store k3 in rk_moles */ + k = 2 * n_reactions; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (moles_reduction * moles_max < fabs(kinetics_comp_ptr->Get_moles())) { + moles_reduction = fabs(kinetics_comp_ptr->Get_moles()) / moles_max; + } + /* define reaction for calculating k4 ... */ + rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; -/* - * Move next calc'n to rk = 1 when initial rate equals final rate ... - */ - calc_kinetic_reaction(kinetics_ptr, h); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (fabs(rk_moles[j] - kinetics_comp_ptr->Get_moles()) > - kinetics_comp_ptr->Get_tol()) - { - equal_rate = FALSE; - break; - } - } - if (equal_rate) - kinetics_ptr->Set_rk(1); + kinetics_comp_ptr->Set_moles(0.3 * rk_moles[j] - + 0.9 * rk_moles[n_reactions + j] + + 1.2 * rk_moles[k + j]); + /* + * check for equal_rate ... + */ + if (equal_rate && + fabs(rk_moles[j] - rk_moles[k + j]) > kinetics_comp_ptr->Get_tol()) + equal_rate = FALSE; + } + if (moles_reduction > 1.0) + goto MOLES_TOO_LARGE; + /* + * Quit rk with rk = 3 and equal rates ... + */ + if (kinetics_ptr->Get_rk() == 3 && equal_rate) { + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(0.5 * rk_moles[j] - + 1.5 * rk_moles[n_reactions + j] + + 2 * rk_moles[k + j]); + } + calc_final_kinetic_reaction(kinetics_ptr); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + if (kinetics_comp_ptr->Get_m() < 1.e-30) + kinetics_comp_ptr->Set_m(0.); + kinetics_comp_ptr->Set_moles(0.); + } - saver(); + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; + /* + * Move next calc'n to rk = 1 when initial rate equals final rate ... + */ + calc_kinetic_reaction(kinetics_ptr, h); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (fabs(rk_moles[j] - kinetics_comp_ptr->Get_moles()) > + kinetics_comp_ptr->Get_tol()) { + equal_rate = FALSE; + break; + } + } + if (equal_rate) + kinetics_ptr->Set_rk(1); - /* Free space */ + saver(); - if (pp_assemblage_save != NULL) - { - delete pp_assemblage_save; - pp_assemblage_save = NULL; - } - if (ss_assemblage_save != NULL) - { - delete ss_assemblage_save; - ss_assemblage_save = NULL; - } - goto EQUAL_RATE_OUT; - } -/* - * Continue runge_kutta.. - */ + /* Free space */ - calc_final_kinetic_reaction(kinetics_ptr); - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; -/* - * find k4 - */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); - kinetics_comp_ptr->Set_moles(0.); - } - rate_sim_time = rate_sim_time_start + h_sum + 0.6 * h; - calc_kinetic_reaction(kinetics_ptr, h); + if (pp_assemblage_save != NULL) { + delete pp_assemblage_save; + pp_assemblage_save = NULL; + } + if (ss_assemblage_save != NULL) { + delete ss_assemblage_save; + ss_assemblage_save = NULL; + } + goto EQUAL_RATE_OUT; + } + /* + * Continue runge_kutta.. + */ - /* Reset to values of last saver() */ - if (pp_assemblage_save != NULL) - { - Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = *pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); - } - if (ss_assemblage_save != NULL) - { - Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); - } + calc_final_kinetic_reaction(kinetics_ptr); + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; + /* + * find k4 + */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + kinetics_comp_ptr->Set_moles(0.); + } + rate_sim_time = rate_sim_time_start + h_sum + 0.6 * h; + calc_kinetic_reaction(kinetics_ptr, h); - /* store k4 in rk_moles */ - k = 3 * n_reactions; - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (moles_reduction * moles_max < - fabs(kinetics_comp_ptr->Get_moles())) - { - moles_reduction = - fabs(kinetics_comp_ptr->Get_moles()) / moles_max; - } + /* Reset to values of last saver() */ + if (pp_assemblage_save != NULL) { + Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = + *pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); + } + if (ss_assemblage_save != NULL) { + Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = + *ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); + } - /* define reaction for calculating k5 */ - rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); - kinetics_comp_ptr->Set_moles(b51 * rk_moles[j] - + 2.5 * rk_moles[(size_t)n_reactions + j] - + b53 * rk_moles[2 * (size_t)n_reactions + j] - + b54 * rk_moles[(size_t)k + (size_t)j]); - } - if (moles_reduction > 1.0) - goto MOLES_TOO_LARGE; - calc_final_kinetic_reaction(kinetics_ptr); - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; -/* - * find k5 - */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); - kinetics_comp_ptr->Set_moles(0.); - } - rate_sim_time = rate_sim_time_start + h_sum + h; - calc_kinetic_reaction(kinetics_ptr, h); + /* store k4 in rk_moles */ + k = 3 * n_reactions; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (moles_reduction * moles_max < fabs(kinetics_comp_ptr->Get_moles())) { + moles_reduction = fabs(kinetics_comp_ptr->Get_moles()) / moles_max; + } - /* Reset to values of last saver() */ - if (pp_assemblage_save != NULL) - { - Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = *pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); - } - if (ss_assemblage_save != NULL) - { - Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); - } + /* define reaction for calculating k5 */ + rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); + kinetics_comp_ptr->Set_moles(b51 * rk_moles[j] + + 2.5 * rk_moles[(size_t)n_reactions + j] + + b53 * rk_moles[2 * (size_t)n_reactions + j] + + b54 * rk_moles[(size_t)k + (size_t)j]); + } + if (moles_reduction > 1.0) + goto MOLES_TOO_LARGE; + calc_final_kinetic_reaction(kinetics_ptr); + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; + /* + * find k5 + */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + kinetics_comp_ptr->Set_moles(0.); + } + rate_sim_time = rate_sim_time_start + h_sum + h; + calc_kinetic_reaction(kinetics_ptr, h); - /* store k5 in rk_moles */ - k = 4 * n_reactions; - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (moles_reduction * moles_max < - fabs(kinetics_comp_ptr->Get_moles())) - { - moles_reduction = - fabs(kinetics_comp_ptr->Get_moles()) / moles_max; - } + /* Reset to values of last saver() */ + if (pp_assemblage_save != NULL) { + Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = + *pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); + } + if (ss_assemblage_save != NULL) { + Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = + *ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); + } - /* define reaction for calculating k6 */ - rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); - kinetics_comp_ptr->Set_moles(b61 * rk_moles[j] - + b62 * rk_moles[(size_t)n_reactions + j] - + b63 * rk_moles[2 * (size_t)n_reactions + j] - + b64 * rk_moles[3 * (size_t)n_reactions + j] - + b65 * rk_moles[(size_t)k + (size_t)j]); - } - if (moles_reduction > 1.0) - goto MOLES_TOO_LARGE; - calc_final_kinetic_reaction(kinetics_ptr); - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; -/* - * find k6 - */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); - kinetics_comp_ptr->Set_moles(0.); - } - rate_sim_time = rate_sim_time_start + h_sum + 0.875 * h; - calc_kinetic_reaction(kinetics_ptr, h); + /* store k5 in rk_moles */ + k = 4 * n_reactions; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (moles_reduction * moles_max < fabs(kinetics_comp_ptr->Get_moles())) { + moles_reduction = fabs(kinetics_comp_ptr->Get_moles()) / moles_max; + } - /* Reset to values of last saver() */ - if (pp_assemblage_save != NULL) - { - Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = *pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); - } - if (ss_assemblage_save != NULL) - { - Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); - } + /* define reaction for calculating k6 */ + rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); + kinetics_comp_ptr->Set_moles(b61 * rk_moles[j] + + b62 * rk_moles[(size_t)n_reactions + j] + + b63 * rk_moles[2 * (size_t)n_reactions + j] + + b64 * rk_moles[3 * (size_t)n_reactions + j] + + b65 * rk_moles[(size_t)k + (size_t)j]); + } + if (moles_reduction > 1.0) + goto MOLES_TOO_LARGE; + calc_final_kinetic_reaction(kinetics_ptr); + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; + /* + * find k6 + */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + kinetics_comp_ptr->Set_moles(0.); + } + rate_sim_time = rate_sim_time_start + h_sum + 0.875 * h; + calc_kinetic_reaction(kinetics_ptr, h); - /* store k6 in rk_moles */ - k = 5 * n_reactions; - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); - } + /* Reset to values of last saver() */ + if (pp_assemblage_save != NULL) { + Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = + *pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); + } + if (ss_assemblage_save != NULL) { + Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = + *ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); + } -/* - * Evaluate error - */ - error_max = 0.; - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - l_error = fabs(dc1 * rk_moles[j] - + dc3 * rk_moles[2 * (size_t)n_reactions + (size_t)j] - + dc4 * rk_moles[3 * (size_t)n_reactions + (size_t)j] - + dc5 * rk_moles[4 * (size_t)n_reactions + (size_t)j] - + dc6 * rk_moles[5 * (size_t)n_reactions + (size_t)j]); + /* store k6 in rk_moles */ + k = 5 * n_reactions; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + rk_moles[k + j] = kinetics_comp_ptr->Get_moles(); + } - /* tol is in moles/l */ - l_error /= kinetics_comp_ptr->Get_tol(); - if (l_error > error_max) - error_max = l_error; - } + /* + * Evaluate error + */ + error_max = 0.; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + l_error = fabs(dc1 * rk_moles[j] + + dc3 * rk_moles[2 * (size_t)n_reactions + (size_t)j] + + dc4 * rk_moles[3 * (size_t)n_reactions + (size_t)j] + + dc5 * rk_moles[4 * (size_t)n_reactions + (size_t)j] + + dc6 * rk_moles[5 * (size_t)n_reactions + (size_t)j]); -/* - * repeat with smaller step - */ -/* printf("timest %g ; error_max %g\n", h, error_max); */ - if (error_max > 1) - { - h_old = h; - if (step_ok == 0) - h = h * safety / error_max; - else - h = h * safety * pow(error_max, (LDBLE) -0.25); - l_bad = TRUE; - step_bad++; - } - else - { -/* - * OK, calculate result - */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(c1 * rk_moles[j] - + c3 * rk_moles[2 * (size_t)n_reactions + (size_t)j] - + c4 * rk_moles[3 * (size_t)n_reactions + (size_t)j] - + c6 * rk_moles[5 * (size_t)n_reactions + (size_t)j]); - } - calc_final_kinetic_reaction(kinetics_ptr); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); - if (kinetics_comp_ptr->Get_m() < 1.e-30) - kinetics_comp_ptr->Set_m(0); - kinetics_comp_ptr->Set_moles(0.); - } + /* tol is in moles/l */ + l_error /= kinetics_comp_ptr->Get_tol(); + if (l_error > error_max) + error_max = l_error; + } - if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) - { - run_reactions_iterations += iterations; - moles_reduction = 9; - goto MOLES_TOO_LARGE; - } - run_reactions_iterations += iterations; -/* - * Move next calc'n to rk = 1 when initial rate equals final rate ... - */ - calc_kinetic_reaction(kinetics_ptr, h); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - if (fabs(rk_moles[j] - kinetics_comp_ptr->Get_moles()) > - kinetics_comp_ptr->Get_tol()) - { - equal_rate = FALSE; - break; - } - } - if (equal_rate && kinetics_ptr->Get_rk() < 6) - kinetics_ptr->Set_rk(1); + /* + * repeat with smaller step + */ + /* printf("timest %g ; error_max %g\n", h, error_max); */ + if (error_max > 1) { + h_old = h; + if (step_ok == 0) + h = h * safety / error_max; + else + h = h * safety * pow(error_max, (LDBLE)-0.25); + l_bad = TRUE; + step_bad++; + } else { + /* + * OK, calculate result + */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles( + c1 * rk_moles[j] + + c3 * rk_moles[2 * (size_t)n_reactions + (size_t)j] + + c4 * rk_moles[3 * (size_t)n_reactions + (size_t)j] + + c6 * rk_moles[5 * (size_t)n_reactions + (size_t)j]); + } + calc_final_kinetic_reaction(kinetics_ptr); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_temp[j] - kinetics_comp_ptr->Get_moles()); + if (kinetics_comp_ptr->Get_m() < 1.e-30) + kinetics_comp_ptr->Set_m(0); + kinetics_comp_ptr->Set_moles(0.); + } - saver(); + if (set_and_run_wrapper(i, NOMIX, TRUE, i, 0.) == MASS_BALANCE) { + run_reactions_iterations += iterations; + moles_reduction = 9; + goto MOLES_TOO_LARGE; + } + run_reactions_iterations += iterations; + /* + * Move next calc'n to rk = 1 when initial rate equals final rate ... + */ + calc_kinetic_reaction(kinetics_ptr, h); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + if (fabs(rk_moles[j] - kinetics_comp_ptr->Get_moles()) > + kinetics_comp_ptr->Get_tol()) { + equal_rate = FALSE; + break; + } + } + if (equal_rate && kinetics_ptr->Get_rk() < 6) + kinetics_ptr->Set_rk(1); - step_ok++; - h_sum += h; - /* Free space */ + saver(); - if (pp_assemblage_save != NULL) - { - delete pp_assemblage_save; - pp_assemblage_save = NULL; - } - if (ss_assemblage_save != NULL) - { - delete ss_assemblage_save; - ss_assemblage_save = NULL; - } -/* - * and increase step size ... - */ - if (h_sum < kin_time) - { - if (error_max > 0.000577) - { - h = h * safety * pow(error_max, (LDBLE) -0.2e0); - } - else - { - h *= 4; - } - if (h > (kin_time - h_sum)) - h = (kin_time - h_sum); - } - } - { - char str[MAX_LENGTH]; - snprintf(str, sizeof(str), "RK-steps: Bad%4d. OK%5d. Time %3d%%", step_bad, - step_ok, (int) (100 * h_sum / kin_time)); - status(0, str, true); - } - } + step_ok++; + h_sum += h; + /* Free space */ - EQUAL_RATE_OUT: + if (pp_assemblage_save != NULL) { + delete pp_assemblage_save; + pp_assemblage_save = NULL; + } + if (ss_assemblage_save != NULL) { + delete ss_assemblage_save; + ss_assemblage_save = NULL; + } + /* + * and increase step size ... + */ + if (h_sum < kin_time) { + if (error_max > 0.000577) { + h = h * safety * pow(error_max, (LDBLE)-0.2e0); + } else { + h *= 4; + } + if (h > (kin_time - h_sum)) + h = (kin_time - h_sum); + } + } + { + char str[MAX_LENGTH]; + snprintf(str, sizeof(str), "RK-steps: Bad%4d. OK%5d. Time %3d%%", + step_bad, step_ok, (int)(100 * h_sum / kin_time)); + status(0, str, true); + } + } -/* - * Run one more time to get distribution of species - */ - if (state >= REACTION || nsaver != i) - { - set_and_run_wrapper(i, NOMIX, FALSE, nsaver, 0.); - run_reactions_iterations += iterations; - } -/* saver(); */ /* reset for printing */ - if (use_mix == DISP) - { - use.Set_mix_ptr(Utilities::Rxn_find(Dispersion_mix_map, i)); - use.Set_mix_in(true); - use.Set_n_mix_user(i); - } - else if ((use_mix == STAG || use_mix == TRUE) && state == TRANSPORT) - { - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); - if (use.Get_mix_ptr() != NULL) - { - use.Set_mix_in(true); - use.Set_n_mix_user(i); - } - } -/* - * Restore solution i, if necessary - */ - if (nsaver != i) - { - Utilities::Rxn_copy(Rxn_solution_map, save_old, i); - } - rk_moles.clear(); +EQUAL_RATE_OUT: - rate_sim_time = rate_sim_time_start + kin_time; - use.Set_kinetics_in(true); + /* + * Run one more time to get distribution of species + */ + if (state >= REACTION || nsaver != i) { + set_and_run_wrapper(i, NOMIX, FALSE, nsaver, 0.); + run_reactions_iterations += iterations; + } + /* saver(); */ /* reset for printing */ + if (use_mix == DISP) { + use.Set_mix_ptr(Utilities::Rxn_find(Dispersion_mix_map, i)); + use.Set_mix_in(true); + use.Set_n_mix_user(i); + } else if ((use_mix == STAG || use_mix == TRUE) && state == TRANSPORT) { + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); + if (use.Get_mix_ptr() != NULL) { + use.Set_mix_in(true); + use.Set_n_mix_user(i); + } + } + /* + * Restore solution i, if necessary + */ + if (nsaver != i) { + Utilities::Rxn_copy(Rxn_solution_map, save_old, i); + } + rk_moles.clear(); - /* Free space */ + rate_sim_time = rate_sim_time_start + kin_time; + use.Set_kinetics_in(true); - if (pp_assemblage_save != NULL) - { - delete pp_assemblage_save; - pp_assemblage_save = NULL; - } - if (ss_assemblage_save != NULL) - { - delete ss_assemblage_save; - ss_assemblage_save = NULL; - } - return (OK); + /* Free space */ + + if (pp_assemblage_save != NULL) { + delete pp_assemblage_save; + pp_assemblage_save = NULL; + } + if (ss_assemblage_save != NULL) { + delete ss_assemblage_save; + ss_assemblage_save = NULL; + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -set_and_run_wrapper(int i, int use_mix, int use_kinetics, int nsaver, - LDBLE step_fraction) +int Phreeqc::set_and_run_wrapper(int i, int use_mix, int use_kinetics, + int nsaver, LDBLE step_fraction) /* ---------------------------------------------------------------------- */ { - int j, converge, max_try; - int old_diag, old_itmax; - LDBLE old_tol, old_min_value, old_step, old_pe, old_pp_column_scale; - LDBLE small_pe_step, small_step; + int j, converge, max_try; + int old_diag, old_itmax; + LDBLE old_tol, old_min_value, old_step, old_pe, old_pp_column_scale; + LDBLE small_pe_step, small_step; #if (__GNUC__ && (__cplusplus >= 201103L)) || (_MSC_VER >= 1600) - std::unique_ptr pp_assemblage_save=NULL; - std::unique_ptr ss_assemblage_save=NULL; - std::unique_ptr kinetics_save=NULL; + std::unique_ptr pp_assemblage_save = NULL; + std::unique_ptr ss_assemblage_save = NULL; + std::unique_ptr kinetics_save = NULL; #else - std::auto_ptr pp_assemblage_save(NULL); - std::auto_ptr ss_assemblage_save(NULL); - std::auto_ptr kinetics_save(NULL); + std::auto_ptr pp_assemblage_save(NULL); + std::auto_ptr ss_assemblage_save(NULL); + std::auto_ptr kinetics_save(NULL); #endif - int restart = 0; - - small_pe_step = 5.; - small_step = 10.; - converge = FALSE; + int restart = 0; - old_diag = diagonal_scale; - old_itmax = itmax; - old_tol = ineq_tol; - old_step = step_size; - old_pe = pe_step_size; - old_min_value = min_value; - old_pp_column_scale = pp_column_scale; - int old_equi_delay = equi_delay; + small_pe_step = 5.; + small_step = 10.; + converge = FALSE; - if (state == TRANSPORT || state == PHAST) - { - set_transport(i, use_mix, use_kinetics, i); - } - else if (state == ADVECTION) - { - set_advection(i, use_mix, use_kinetics, i); - } - else if (state == REACTION) - { - set_reaction(i, use_mix, use_kinetics); - } - if (use.Get_pp_assemblage_ptr() != NULL) - { - cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); - pp_assemblage_save.reset(new cxxPPassemblage(*pp_assemblage_ptr)); - } - if (use.Get_ss_assemblage_ptr() != NULL) - { - cxxSSassemblage * ss_assemblage_ptr = use.Get_ss_assemblage_ptr(); - ss_assemblage_save.reset(new cxxSSassemblage(*ss_assemblage_ptr)); - } - if (use.Get_kinetics_ptr() != NULL) - { - kinetics_save.reset(new cxxKinetics(*use.Get_kinetics_ptr())); - } + old_diag = diagonal_scale; + old_itmax = itmax; + old_tol = ineq_tol; + old_step = step_size; + old_pe = pe_step_size; + old_min_value = min_value; + old_pp_column_scale = pp_column_scale; + int old_equi_delay = equi_delay; - if (pitzer_model == TRUE || sit_model == TRUE) - { - diagonal_scale = TRUE; - always_full_pitzer = FALSE; - max_try = 14; - } - else - { - max_try = 14; - } - max_try = (max_tries < max_try) ? max_tries : max_try; - /*max_try = 1; */ + if (state == TRANSPORT || state == PHAST) { + set_transport(i, use_mix, use_kinetics, i); + } else if (state == ADVECTION) { + set_advection(i, use_mix, use_kinetics, i); + } else if (state == REACTION) { + set_reaction(i, use_mix, use_kinetics); + } + if (use.Get_pp_assemblage_ptr() != NULL) { + cxxPPassemblage *pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); + pp_assemblage_save.reset(new cxxPPassemblage(*pp_assemblage_ptr)); + } + if (use.Get_ss_assemblage_ptr() != NULL) { + cxxSSassemblage *ss_assemblage_ptr = use.Get_ss_assemblage_ptr(); + ss_assemblage_save.reset(new cxxSSassemblage(*ss_assemblage_ptr)); + } + if (use.Get_kinetics_ptr() != NULL) { + kinetics_save.reset(new cxxKinetics(*use.Get_kinetics_ptr())); + } + + if (pitzer_model == TRUE || sit_model == TRUE) { + diagonal_scale = TRUE; + always_full_pitzer = FALSE; + max_try = 14; + } else { + max_try = 14; + } + max_try = (max_tries < max_try) ? max_tries : max_try; + /*max_try = 1; */ restart: - for (j = 0; j < max_try; j++) - { - if (j == 1) - { - /*always_full_pitzer = TRUE;*/ - if (pe_step_size <= small_pe_step && step_size <= small_step) - continue; - itmax *= 2; - step_size = small_step; - pe_step_size = small_pe_step; - error_string = sformatf( - "Trying smaller step size, pe step size %g, %g ... \n", - (double) step_size, (double) pe_step_size); - warning_msg(error_string); - } - else if (j == 2) - { - itmax *= 2; - ineq_tol /= 10.; - error_string = sformatf( "Trying reduced tolerance %g ...\n", - (double) ineq_tol); - warning_msg(error_string); - } - else if (j == 3) - { - itmax *= 2; - ineq_tol *= 10.; - error_string = sformatf( "Trying increased tolerance %g ...\n", - (double) ineq_tol); - warning_msg(error_string); - } - else if (j == 4) - { - always_full_pitzer = TRUE; - itmax *= 2; - if (diagonal_scale == TRUE) - { - diagonal_scale = FALSE; - } - else - { - diagonal_scale = TRUE; - } - error_string = sformatf( "Trying diagonal scaling ...\n"); - warning_msg(error_string); - } - else if (j == 5) - { - itmax *= 2; - if (diagonal_scale == TRUE) - { - diagonal_scale = FALSE; - } - else - { - diagonal_scale = TRUE; - } - ineq_tol /= 10.; - error_string = sformatf( - "Trying diagonal scaling and reduced tolerance %g ...\n", - (double) ineq_tol); - warning_msg(error_string); - } - else if (j == 6) - { - if (pitzer_model == TRUE || sit_model == TRUE) continue; - itmax *= 2; - pp_column_scale = 1e-10; - error_string = sformatf( - "Trying scaling pure_phase columns %g ...\n", - (double) pp_column_scale); - warning_msg(error_string); - } - else if (j == 7) - { - if (pitzer_model == TRUE || sit_model == TRUE) continue; - itmax *= 2; - pp_column_scale = 1e-10; - if (diagonal_scale == TRUE) - { - diagonal_scale = FALSE; - } - else - { - diagonal_scale = TRUE; - } - error_string = sformatf( - "Trying scaling pure_phase columns and diagonal scale %g ...\n", - (double) pp_column_scale); - warning_msg(error_string); - } - else if (j == 8) - { - if (use.Get_pp_assemblage_ptr() == NULL) continue; - if (equi_delay > 0) - { - equi_delay = 0; - } - else - { - equi_delay = 1; - } - error_string = sformatf( "Trying delay removal of equilibrium phases %g ...\n", - (double) equi_delay); - warning_msg(error_string); - } + for (j = 0; j < max_try; j++) { + if (j == 1) { + /*always_full_pitzer = TRUE;*/ + if (pe_step_size <= small_pe_step && step_size <= small_step) + continue; + itmax *= 2; + step_size = small_step; + pe_step_size = small_pe_step; + error_string = + sformatf("Trying smaller step size, pe step size %g, %g ... \n", + (double)step_size, (double)pe_step_size); + warning_msg(error_string); + } else if (j == 2) { + itmax *= 2; + ineq_tol /= 10.; + error_string = + sformatf("Trying reduced tolerance %g ...\n", (double)ineq_tol); + warning_msg(error_string); + } else if (j == 3) { + itmax *= 2; + ineq_tol *= 10.; + error_string = + sformatf("Trying increased tolerance %g ...\n", (double)ineq_tol); + warning_msg(error_string); + } else if (j == 4) { + always_full_pitzer = TRUE; + itmax *= 2; + if (diagonal_scale == TRUE) { + diagonal_scale = FALSE; + } else { + diagonal_scale = TRUE; + } + error_string = sformatf("Trying diagonal scaling ...\n"); + warning_msg(error_string); + } else if (j == 5) { + itmax *= 2; + if (diagonal_scale == TRUE) { + diagonal_scale = FALSE; + } else { + diagonal_scale = TRUE; + } + ineq_tol /= 10.; + error_string = + sformatf("Trying diagonal scaling and reduced tolerance %g ...\n", + (double)ineq_tol); + warning_msg(error_string); + } else if (j == 6) { + if (pitzer_model == TRUE || sit_model == TRUE) + continue; + itmax *= 2; + pp_column_scale = 1e-10; + error_string = sformatf("Trying scaling pure_phase columns %g ...\n", + (double)pp_column_scale); + warning_msg(error_string); + } else if (j == 7) { + if (pitzer_model == TRUE || sit_model == TRUE) + continue; + itmax *= 2; + pp_column_scale = 1e-10; + if (diagonal_scale == TRUE) { + diagonal_scale = FALSE; + } else { + diagonal_scale = TRUE; + } + error_string = sformatf( + "Trying scaling pure_phase columns and diagonal scale %g ...\n", + (double)pp_column_scale); + warning_msg(error_string); + } else if (j == 8) { + if (use.Get_pp_assemblage_ptr() == NULL) + continue; + if (equi_delay > 0) { + equi_delay = 0; + } else { + equi_delay = 1; + } + error_string = + sformatf("Trying delay removal of equilibrium phases %g ...\n", + (double)equi_delay); + warning_msg(error_string); + } - else if (j == 9) - { - if (pitzer_model == TRUE || sit_model == TRUE) continue; - itmax *= 2; - min_value *= 10; - error_string = sformatf( "Trying increased scaling %g ...\n", - (double) min_value); - warning_msg(error_string); - } - else if (j == 10) - { - if (pitzer_model == TRUE || sit_model == TRUE) continue; - aqueous_only = 5; - error_string = sformatf( - "Skipping optimize equations for first %d iterations ...\n", - aqueous_only); - warning_msg(error_string); - } - else if (j == 11) - { - if (pitzer_model == TRUE || sit_model == TRUE) continue; - negative_concentrations = TRUE; - error_string = sformatf( - "Adding inequality to make concentrations greater than zero.\n"); - warning_msg(error_string); - } - else if (j == 12) - { - itmax *= 2; - ineq_tol /= 100.; - error_string = sformatf( "Trying reduced tolerance %g ...\n", - (double) ineq_tol); - warning_msg(error_string); - } - else if (j == 13) - { - itmax *= 2; - ineq_tol /= 1000.; - error_string = sformatf( "Trying reduced tolerance %g ...\n", - (double) ineq_tol); - warning_msg(error_string); - } - else if (j == 14 && use.Get_ss_assemblage_in()) - { - //cxxStorageBin error_bin; - //Use2cxxStorageBin(error_bin); - //std::ostringstream error_input; - //error_bin.dump_raw(error_input, 0); - //cxxStorageBin reread; - //std::istringstream is(error_input.str()); - //CParser cp(is); - //cp.set_echo_stream(CParser::EO_NONE); - //reread.read_raw(cp); - //cxxStorageBin2phreeqc(reread); - //error_string = sformatf("Trying restarting ...\n"); - //warning_msg(error_string); - //if (restart < 2) - //{ - // restart++; - // goto restart; - //} - } - if (j > 0) - { - if (pp_assemblage_save.get() != NULL) - { - Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = *pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); - } - if (ss_assemblage_save.get() != NULL) - { - Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); - } - if (kinetics_save.get() != NULL) - { - Rxn_kinetics_map[kinetics_save->Get_n_user()] = *kinetics_save; - use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, kinetics_save->Get_n_user())); - } - } - if (j == 14) - { - cxxStorageBin error_bin(this->Get_phrq_io()); - Use2cxxStorageBin(error_bin); - std::ostringstream error_input; - error_bin.dump_raw(error_input, 0); - cxxStorageBin reread(this->Get_phrq_io()); - std::istringstream is(error_input.str()); - CParser cp(is); - cp.set_echo_stream(CParser::EO_NONE); - cp.set_echo_file(CParser::EO_NONE); - reread.read_raw(cp); - cxxStorageBin2phreeqc(reread); - error_string = sformatf("Trying restarting ...\n"); - warning_msg(error_string); + else if (j == 9) { + if (pitzer_model == TRUE || sit_model == TRUE) + continue; + itmax *= 2; + min_value *= 10; + error_string = + sformatf("Trying increased scaling %g ...\n", (double)min_value); + warning_msg(error_string); + } else if (j == 10) { + if (pitzer_model == TRUE || sit_model == TRUE) + continue; + aqueous_only = 5; + error_string = + sformatf("Skipping optimize equations for first %d iterations ...\n", + aqueous_only); + warning_msg(error_string); + } else if (j == 11) { + if (pitzer_model == TRUE || sit_model == TRUE) + continue; + negative_concentrations = TRUE; + error_string = sformatf( + "Adding inequality to make concentrations greater than zero.\n"); + warning_msg(error_string); + } else if (j == 12) { + itmax *= 2; + ineq_tol /= 100.; + error_string = + sformatf("Trying reduced tolerance %g ...\n", (double)ineq_tol); + warning_msg(error_string); + } else if (j == 13) { + itmax *= 2; + ineq_tol /= 1000.; + error_string = + sformatf("Trying reduced tolerance %g ...\n", (double)ineq_tol); + warning_msg(error_string); + } else if (j == 14 && use.Get_ss_assemblage_in()) { + // cxxStorageBin error_bin; + // Use2cxxStorageBin(error_bin); + // std::ostringstream error_input; + // error_bin.dump_raw(error_input, 0); + // cxxStorageBin reread; + // std::istringstream is(error_input.str()); + // CParser cp(is); + // cp.set_echo_stream(CParser::EO_NONE); + // reread.read_raw(cp); + // cxxStorageBin2phreeqc(reread); + // error_string = sformatf("Trying restarting ...\n"); + // warning_msg(error_string); + // if (restart < 2) + //{ + // restart++; + // goto restart; + // } + } + if (j > 0) { + if (pp_assemblage_save.get() != NULL) { + Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = + *pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); + } + if (ss_assemblage_save.get() != NULL) { + Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = + *ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); + } + if (kinetics_save.get() != NULL) { + Rxn_kinetics_map[kinetics_save->Get_n_user()] = *kinetics_save; + use.Set_kinetics_ptr( + Utilities::Rxn_find(Rxn_kinetics_map, kinetics_save->Get_n_user())); + } + } + if (j == 14) { + cxxStorageBin error_bin(this->Get_phrq_io()); + Use2cxxStorageBin(error_bin); + std::ostringstream error_input; + error_bin.dump_raw(error_input, 0); + cxxStorageBin reread(this->Get_phrq_io()); + std::istringstream is(error_input.str()); + CParser cp(is); + cp.set_echo_stream(CParser::EO_NONE); + cp.set_echo_file(CParser::EO_NONE); + reread.read_raw(cp); + cxxStorageBin2phreeqc(reread); + error_string = sformatf("Trying restarting ...\n"); + warning_msg(error_string); - step_size = 1.0 + (small_step - 1.0)/((double) restart + 1.0); - pe_step_size = 1.0 + (small_pe_step - 1)/ ((double)restart + 1.0); - if (restart < 2) - { - restart++; - goto restart; - } - } - set_and_run_attempt = j; + step_size = 1.0 + (small_step - 1.0) / ((double)restart + 1.0); + pe_step_size = 1.0 + (small_pe_step - 1) / ((double)restart + 1.0); + if (restart < 2) { + restart++; + goto restart; + } + } + set_and_run_attempt = j; - converge = - set_and_run(i, use_mix, use_kinetics, nsaver, step_fraction); - /* reset values */ - diagonal_scale = old_diag; - itmax = old_itmax; - ineq_tol = old_tol; - step_size = old_step; - pe_step_size = old_pe; - min_value = old_min_value; - pp_column_scale = old_pp_column_scale; - equi_delay = old_equi_delay; - aqueous_only = 0; - negative_concentrations = FALSE; - always_full_pitzer = FALSE; - if (converge == TRUE) - { - break; - } - else if (converge == MASS_BALANCE) - { - break; - } - warning_msg - ("Numerical method failed with this set of convergence parameters.\n"); - } - if (converge == FALSE && use.Get_kinetics_ptr() != NULL - && use.Get_kinetics_ptr()->Get_use_cvode()) - { - error_string = sformatf( - "Numerical method failed on all parameter combinations, retrying integration, cell/soln %d", this->solution_number()); - warning_msg(error_string); - converge = MASS_BALANCE; - } - if (converge == FALSE) - { -/* - * write to error.inp what failed to converge. - */ - std::ofstream error_input("error.inp"); - cxxStorageBin error_bin(this->Get_phrq_io()); - Use2cxxStorageBin(error_bin); - error_bin.dump_raw(error_input, 0); - error_input.close(); + converge = set_and_run(i, use_mix, use_kinetics, nsaver, step_fraction); + /* reset values */ + diagonal_scale = old_diag; + itmax = old_itmax; + ineq_tol = old_tol; + step_size = old_step; + pe_step_size = old_pe; + min_value = old_min_value; + pp_column_scale = old_pp_column_scale; + equi_delay = old_equi_delay; + aqueous_only = 0; + negative_concentrations = FALSE; + always_full_pitzer = FALSE; + if (converge == TRUE) { + break; + } else if (converge == MASS_BALANCE) { + break; + } + warning_msg( + "Numerical method failed with this set of convergence parameters.\n"); + } + if (converge == FALSE && use.Get_kinetics_ptr() != NULL && + use.Get_kinetics_ptr()->Get_use_cvode()) { + error_string = sformatf("Numerical method failed on all parameter " + "combinations, retrying integration, cell/soln %d", + this->solution_number()); + warning_msg(error_string); + converge = MASS_BALANCE; + } + if (converge == FALSE) { + /* + * write to error.inp what failed to converge. + */ + std::ofstream error_input("error.inp"); + cxxStorageBin error_bin(this->Get_phrq_io()); + Use2cxxStorageBin(error_bin); + error_bin.dump_raw(error_input, 0); + error_input.close(); - /* if (state == TRANSPORT && dump_modulus == 0) dump(); */ - check_residuals(); - pr.all = TRUE; - pr.gas_phase = use.Get_gas_phase_in(); - pr.pp_assemblage = use.Get_pp_assemblage_in(); - pr.ss_assemblage = use.Get_ss_assemblage_in(); - pr.surface = use.Get_surface_in(); - pr.exchange = use.Get_exchange_in(); - pr.totals = TRUE; - pr.species = TRUE; - pr.saturation_indices = TRUE; - pr.irrev = use.Get_reaction_in(); - pr.mix = use.Get_mix_in(); - pr.reaction = TRUE; - pr.use = TRUE; - sum_species(); - print_all(); - error_string = sformatf( - "Numerical method failed on all combinations of convergence parameters, cell/soln/mix %d", this->solution_number()); - error_msg(error_string, STOP); - } - numerical_fixed_volume = false; - if (converge == MASS_BALANCE) - { - return (MASS_BALANCE); - } - return (OK); + /* if (state == TRANSPORT && dump_modulus == 0) dump(); */ + check_residuals(); + pr.all = TRUE; + pr.gas_phase = use.Get_gas_phase_in(); + pr.pp_assemblage = use.Get_pp_assemblage_in(); + pr.ss_assemblage = use.Get_ss_assemblage_in(); + pr.surface = use.Get_surface_in(); + pr.exchange = use.Get_exchange_in(); + pr.totals = TRUE; + pr.species = TRUE; + pr.saturation_indices = TRUE; + pr.irrev = use.Get_reaction_in(); + pr.mix = use.Get_mix_in(); + pr.reaction = TRUE; + pr.use = TRUE; + sum_species(); + print_all(); + error_string = sformatf("Numerical method failed on all combinations of " + "convergence parameters, cell/soln/mix %d", + this->solution_number()); + error_msg(error_string, STOP); + } + numerical_fixed_volume = false; + if (converge == MASS_BALANCE) { + return (MASS_BALANCE); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -set_and_run(int i, int use_mix, int use_kinetics, int nsaver, - LDBLE step_fraction) +int Phreeqc::set_and_run(int i, int use_mix, int use_kinetics, int nsaver, + LDBLE step_fraction) /* ---------------------------------------------------------------------- */ { -/* - * i --user number for soln, reaction, etc. - * use_mix --integer flag - state == TRANSPORT: DISP, STAG, NOMIX - state == REACTION: TRUE, FALSE - * use_kinetics --true or false flag to calculate kinetic reactions - * nsaver --user number to store solution - * step_fraction--fraction of irreversible reaction to add - */ - int converge; - if (state == TRANSPORT || state == PHAST) - { - set_transport(i, use_mix, use_kinetics, nsaver); - } - else if (state == ADVECTION) - { - set_advection(i, use_mix, use_kinetics, nsaver); - } - else if (state == REACTION) - { - set_reaction(i, use_mix, use_kinetics); - } - cell = i; -/* - * Take step - */ - if (state >= REACTION) - { - if (step(step_fraction) == MASS_BALANCE) - { - return (MASS_BALANCE); - } -/* - * Always use solution, exchange, and surface -1 - */ - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, -1)); - /* new */ - if (use.Get_exchange_ptr() != NULL) - { - use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, -1)); - } - if (use.Get_surface_ptr() != NULL) - { - use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, -1)); - } + /* + * i --user number for soln, reaction, etc. + * use_mix --integer flag + state == TRANSPORT: DISP, STAG, NOMIX + state == REACTION: TRUE, FALSE + * use_kinetics --true or false flag to calculate kinetic reactions + * nsaver --user number to store solution + * step_fraction--fraction of irreversible reaction to add + */ + int converge; + if (state == TRANSPORT || state == PHAST) { + set_transport(i, use_mix, use_kinetics, nsaver); + } else if (state == ADVECTION) { + set_advection(i, use_mix, use_kinetics, nsaver); + } else if (state == REACTION) { + set_reaction(i, use_mix, use_kinetics); + } + cell = i; + /* + * Take step + */ + if (state >= REACTION) { + if (step(step_fraction) == MASS_BALANCE) { + return (MASS_BALANCE); + } + /* + * Always use solution, exchange, and surface -1 + */ + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, -1)); + /* new */ + if (use.Get_exchange_ptr() != NULL) { + use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, -1)); + } + if (use.Get_surface_ptr() != NULL) { + use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, -1)); + } -/* - * Adjust the total pressure to the gas pressure - */ - if (use.Get_gas_phase_ptr() != NULL) - { - cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); - if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE) - { - /* - * Fixed-pressure Gas phase and solution will react - * Change total pressure of current simulation to pressure - * of gas phase - */ - patm_x = gas_phase_ptr->Get_total_p(); - } - /* fixed volume gas phase is handled in calc_gas_pressures */ - - } - } - /* end new */ - if (use.Get_surface_ptr() != NULL) - { - dl_type_x = use.Get_surface_ptr()->Get_dl_type(); - } - if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) - { - converge = surface_model(); - } - else - { - prep(); - k_temp(use.Get_solution_ptr()->Get_tc(), use.Get_solution_ptr()->Get_patm()); - set(FALSE); - converge = model(); - } - sum_species(); - viscos = viscosity(NULL); - use.Get_solution_ptr()->Set_viscosity(viscos); - if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) - use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); - return (converge); + /* + * Adjust the total pressure to the gas pressure + */ + if (use.Get_gas_phase_ptr() != NULL) { + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE) { + /* + * Fixed-pressure Gas phase and solution will react + * Change total pressure of current simulation to pressure + * of gas phase + */ + patm_x = gas_phase_ptr->Get_total_p(); + } + /* fixed volume gas phase is handled in calc_gas_pressures */ + } + } + /* end new */ + if (use.Get_surface_ptr() != NULL) { + dl_type_x = use.Get_surface_ptr()->Get_dl_type(); + } + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) { + converge = surface_model(); + } else { + prep(); + k_temp(use.Get_solution_ptr()->Get_tc(), + use.Get_solution_ptr()->Get_patm()); + set(FALSE); + converge = model(); + } + sum_species(); + viscos = viscosity(NULL); + use.Get_solution_ptr()->Set_viscosity(viscos); + use.Get_solution_ptr()->Set_viscos_0(viscos_0); + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL && + use.Get_surface_ptr()->Get_calc_viscosity()) + use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); + return (converge); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -set_transport(int i, int use_mix, int use_kinetics, int nsaver) +int Phreeqc::set_transport(int i, int use_mix, int use_kinetics, int nsaver) /* ---------------------------------------------------------------------- */ { -/* - * i --user number for soln, reaction, etc. - * use_mix --integer flag - state == TRANSPORT: DISP, STAG, NOMIX, MIX_BS - state == REACTION: TRUE, FALSE - * use_kinetics --true or false flag to calculate kinetic reactions - * nsaver --user number to store solution - */ - cell = i; - reaction_step = 1; -/* - * Find mixture or solution - */ + /* + * i --user number for soln, reaction, etc. + * use_mix --integer flag + state == TRANSPORT: DISP, STAG, NOMIX, + MIX_BS state == REACTION: TRUE, FALSE + * use_kinetics --true or false flag to calculate kinetic reactions + * nsaver --user number to store solution + */ + cell = i; + reaction_step = 1; + /* + * Find mixture or solution + */ - use.Set_mix_ptr(NULL); - use.Set_mix_in(false); - if (use_mix == DISP) - { - use.Set_mix_ptr(Utilities::Rxn_find(Dispersion_mix_map, i)); - use.Set_mix_in(true); - use.Set_n_mix_user(i); - use.Set_n_mix_user_orig(i); - } - else if ((use_mix == STAG && multi_Dflag != TRUE) || use_mix == MIX_BS) - { - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); - if (use.Get_mix_ptr() != NULL) - { - use.Set_mix_in(true); - use.Set_n_mix_user(i); - use.Set_n_mix_user_orig(i); - } - else - { - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); - if (use.Get_solution_ptr() == NULL) - { - error_string = sformatf( "Solution %d not found, while searching mix structure for solution %d.", - i, use.Get_n_solution_user()); - error_msg(error_string, STOP); - } - use.Set_n_solution_user(i); - use.Set_solution_in(true); - } - } - else - { - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); - if (use.Get_solution_ptr() == NULL) - { - error_string = sformatf( "Solution %d not found, while searching mix structure for solution %d.", - i, use.Get_n_solution_user()); - error_msg(error_string, STOP); - } - use.Set_n_solution_user(i); - use.Set_solution_in(true); - } - save.solution = TRUE; - save.n_solution_user = nsaver; - save.n_solution_user_end = nsaver; -/* - * Find pure phase assemblage - */ - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, i)); - if (use.Get_pp_assemblage_ptr() != NULL) - { - use.Set_pp_assemblage_in(true); - use.Set_n_pp_assemblage_user(i); - save.pp_assemblage = TRUE; - save.n_pp_assemblage_user = i; - save.n_pp_assemblage_user_end = i; - } - else - { - use.Set_pp_assemblage_in(false); - save.pp_assemblage = FALSE; - } -/* - * Find irreversible reaction - */ - use.Set_reaction_ptr(Utilities::Rxn_find(Rxn_reaction_map, i)); - if (use.Get_reaction_ptr() != NULL) - { - use.Set_reaction_in(true); - use.Set_n_reaction_user(i); - } - else - { - use.Set_reaction_in(false); - } -/* - * Find exchange - */ - use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, i)); - if (use.Get_exchange_ptr() != NULL) - { - use.Set_exchange_in(true); - use.Set_n_exchange_user(i); - save.exchange = TRUE; - save.n_exchange_user = i; - save.n_exchange_user_end = i; - } - else - { - use.Set_exchange_in(false); - save.exchange = FALSE; - } + use.Set_mix_ptr(NULL); + use.Set_mix_in(false); + if (use_mix == DISP) { + use.Set_mix_ptr(Utilities::Rxn_find(Dispersion_mix_map, i)); + use.Set_mix_in(true); + use.Set_n_mix_user(i); + use.Set_n_mix_user_orig(i); + } else if ((use_mix == STAG && multi_Dflag != TRUE) || use_mix == MIX_BS) { + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); + if (use.Get_mix_ptr() != NULL) { + use.Set_mix_in(true); + use.Set_n_mix_user(i); + use.Set_n_mix_user_orig(i); + } else { + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); + if (use.Get_solution_ptr() == NULL) { + error_string = sformatf("Solution %d not found, while searching mix " + "structure for solution %d.", + i, use.Get_n_solution_user()); + error_msg(error_string, STOP); + } + use.Set_n_solution_user(i); + use.Set_solution_in(true); + } + } else { + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); + if (use.Get_solution_ptr() == NULL) { + error_string = sformatf("Solution %d not found, while searching mix " + "structure for solution %d.", + i, use.Get_n_solution_user()); + error_msg(error_string, STOP); + } + use.Set_n_solution_user(i); + use.Set_solution_in(true); + } + save.solution = TRUE; + save.n_solution_user = nsaver; + save.n_solution_user_end = nsaver; + /* + * Find pure phase assemblage + */ + use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, i)); + if (use.Get_pp_assemblage_ptr() != NULL) { + use.Set_pp_assemblage_in(true); + use.Set_n_pp_assemblage_user(i); + save.pp_assemblage = TRUE; + save.n_pp_assemblage_user = i; + save.n_pp_assemblage_user_end = i; + } else { + use.Set_pp_assemblage_in(false); + save.pp_assemblage = FALSE; + } + /* + * Find irreversible reaction + */ + use.Set_reaction_ptr(Utilities::Rxn_find(Rxn_reaction_map, i)); + if (use.Get_reaction_ptr() != NULL) { + use.Set_reaction_in(true); + use.Set_n_reaction_user(i); + } else { + use.Set_reaction_in(false); + } + /* + * Find exchange + */ + use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, i)); + if (use.Get_exchange_ptr() != NULL) { + use.Set_exchange_in(true); + use.Set_n_exchange_user(i); + save.exchange = TRUE; + save.n_exchange_user = i; + save.n_exchange_user_end = i; + } else { + use.Set_exchange_in(false); + save.exchange = FALSE; + } -/* - * Find surface - */ - use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); - if (use.Get_surface_ptr() != NULL) - { - use.Set_surface_in(true); - use.Set_n_surface_user(i); - save.surface = TRUE; - save.n_surface_user = i; - save.n_surface_user_end = i; - } - else - { - use.Set_surface_in(false); - save.surface = FALSE; - dl_type_x = cxxSurface::NO_DL; - } -/* - * Find temperature; temp retardation is done in step - */ - use.Set_temperature_ptr(Utilities::Rxn_find(Rxn_temperature_map, i)); - if (use.Get_temperature_ptr() != NULL) - { - use.Set_temperature_in(true); - use.Set_n_temperature_user(i); - } - else - { - use.Set_temperature_in(false); - } -/* - * Find pressure - */ - use.Set_pressure_ptr(Utilities::Rxn_find(Rxn_pressure_map, i)); - if (use.Get_pressure_ptr() != NULL) - { - use.Set_pressure_in(true); - use.Set_n_pressure_user(i); - } - else - { - use.Set_pressure_in(false); - } -/* - * Find gas - */ - use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, i)); - if (use.Get_gas_phase_ptr() != NULL) - { - use.Set_gas_phase_in(true); - use.Set_n_gas_phase_user(i); - save.gas_phase = TRUE; - save.n_gas_phase_user = i; - save.n_gas_phase_user_end = i; - } - else - { - use.Set_gas_phase_in(false); - save.gas_phase = FALSE; - } -/* - * Find ss_assemblage - */ - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, i)); - if (use.Get_ss_assemblage_ptr() != NULL) - { - use.Set_ss_assemblage_in(true); - use.Set_n_ss_assemblage_user(i); - save.ss_assemblage = TRUE; - save.n_ss_assemblage_user = i; - save.n_ss_assemblage_user_end = i; - } - else - { - use.Set_ss_assemblage_in(false); - save.ss_assemblage = FALSE; - } -/* - * Find kinetics - */ - use.Set_kinetics_ptr(NULL); - use.Set_kinetics_in(false); - save.kinetics = FALSE; - if (use_kinetics == TRUE) - { - use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i)); - if (use.Get_kinetics_ptr() != NULL) - { - use.Set_n_kinetics_user(i); - use.Set_kinetics_in(true); - save.kinetics = TRUE; - save.n_kinetics_user = i; - save.n_kinetics_user_end = i; - } - } - /* - if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) - { - warning_msg("Should not use REACTION in same simulation with KINETICS."); - } - */ - return (OK); + /* + * Find surface + */ + use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); + if (use.Get_surface_ptr() != NULL) { + use.Set_surface_in(true); + use.Set_n_surface_user(i); + save.surface = TRUE; + save.n_surface_user = i; + save.n_surface_user_end = i; + } else { + use.Set_surface_in(false); + save.surface = FALSE; + dl_type_x = cxxSurface::NO_DL; + } + /* + * Find temperature; temp retardation is done in step + */ + use.Set_temperature_ptr(Utilities::Rxn_find(Rxn_temperature_map, i)); + if (use.Get_temperature_ptr() != NULL) { + use.Set_temperature_in(true); + use.Set_n_temperature_user(i); + } else { + use.Set_temperature_in(false); + } + /* + * Find pressure + */ + use.Set_pressure_ptr(Utilities::Rxn_find(Rxn_pressure_map, i)); + if (use.Get_pressure_ptr() != NULL) { + use.Set_pressure_in(true); + use.Set_n_pressure_user(i); + } else { + use.Set_pressure_in(false); + } + /* + * Find gas + */ + use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, i)); + if (use.Get_gas_phase_ptr() != NULL) { + use.Set_gas_phase_in(true); + use.Set_n_gas_phase_user(i); + save.gas_phase = TRUE; + save.n_gas_phase_user = i; + save.n_gas_phase_user_end = i; + } else { + use.Set_gas_phase_in(false); + save.gas_phase = FALSE; + } + /* + * Find ss_assemblage + */ + use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, i)); + if (use.Get_ss_assemblage_ptr() != NULL) { + use.Set_ss_assemblage_in(true); + use.Set_n_ss_assemblage_user(i); + save.ss_assemblage = TRUE; + save.n_ss_assemblage_user = i; + save.n_ss_assemblage_user_end = i; + } else { + use.Set_ss_assemblage_in(false); + save.ss_assemblage = FALSE; + } + /* + * Find kinetics + */ + use.Set_kinetics_ptr(NULL); + use.Set_kinetics_in(false); + save.kinetics = FALSE; + if (use_kinetics == TRUE) { + use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i)); + if (use.Get_kinetics_ptr() != NULL) { + use.Set_n_kinetics_user(i); + use.Set_kinetics_in(true); + save.kinetics = TRUE; + save.n_kinetics_user = i; + save.n_kinetics_user_end = i; + } + } + /* + if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) + { + warning_msg("Should not use REACTION in same simulation with + KINETICS."); + } + */ + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -set_reaction(int i, int use_mix, int use_kinetics) +int Phreeqc::set_reaction(int i, int use_mix, int use_kinetics) /* ---------------------------------------------------------------------- */ { -/* - * i --user number for soln, reaction, etc. - * use_mix --integer flag - state == TRANSPORT: DISP, STAG, NOMIX - state == REACTION: TRUE, FALSE - * use_kinetics --true or false flag to calculate kinetic reactions - */ -/* - * Find mixture or solution - */ - use.Set_mix_ptr(NULL); - use.Set_solution_ptr(NULL); - if (use_mix == TRUE && use.Get_mix_in() == TRUE) - { - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); - if (use.Get_mix_ptr() == NULL) - { - error_string = sformatf( "MIX %d not found.", i); - error_msg(error_string, STOP); - } - } - else - { - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); - if (use.Get_solution_ptr() == NULL) - { - error_string = sformatf( "Solution %d not found.", i); - error_msg(error_string, STOP); - } - } -/* - * Find pure phase assemblage - */ - if (use.Get_pp_assemblage_in() == TRUE) - { - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, i)); - if (use.Get_pp_assemblage_ptr() == NULL) - { - error_string = sformatf( "PP_ASSEMBLAGE %d not found.", i); - error_msg(error_string, STOP); - } - } + /* + * i --user number for soln, reaction, etc. + * use_mix --integer flag + state == TRANSPORT: DISP, STAG, NOMIX + state == REACTION: TRUE, FALSE + * use_kinetics --true or false flag to calculate kinetic reactions + */ + /* + * Find mixture or solution + */ + use.Set_mix_ptr(NULL); + use.Set_solution_ptr(NULL); + if (use_mix == TRUE && use.Get_mix_in() == TRUE) { + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); + if (use.Get_mix_ptr() == NULL) { + error_string = sformatf("MIX %d not found.", i); + error_msg(error_string, STOP); + } + } else { + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); + if (use.Get_solution_ptr() == NULL) { + error_string = sformatf("Solution %d not found.", i); + error_msg(error_string, STOP); + } + } + /* + * Find pure phase assemblage + */ + if (use.Get_pp_assemblage_in() == TRUE) { + use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, i)); + if (use.Get_pp_assemblage_ptr() == NULL) { + error_string = sformatf("PP_ASSEMBLAGE %d not found.", i); + error_msg(error_string, STOP); + } + } -/* - * Find irreversible reaction - */ - if (use.Get_reaction_in() == TRUE) - { - use.Set_reaction_ptr(Utilities::Rxn_find(Rxn_reaction_map, i)); - if (use.Get_reaction_ptr() == NULL) - { - error_string = sformatf( "REACTION %d not found.", i); - error_msg(error_string, STOP); - } - } -/* - * Find exchange - */ - if (use.Get_exchange_in() == TRUE) - { - use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, i)); - if (use.Get_exchange_ptr() == NULL) - { - error_string = sformatf( "EXCHANGE %d not found.", i); - error_msg(error_string, STOP); - } - } -/* - * Find surface - */ - if (use.Get_surface_in() && use.Get_kinetics_in() && use.Get_kinetics_ptr() && !use.Get_kinetics_ptr()->Get_use_cvode() && reaction_step > 1) - { - // use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); - // appt: we may come here with zero kinetic reaction, but surface may have to keep DONNAN_DL - } - else - dl_type_x = cxxSurface::NO_DL; - if (use.Get_surface_in() == TRUE) - { - use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); - if (use.Get_surface_ptr() == NULL) - { - error_string = sformatf( "SURFACE %d not found.", i); - error_msg(error_string, STOP); - } - } -/* - * Find temperature; temp retardation is done in step - */ - if (use.Get_temperature_in() == TRUE) - { - use.Set_temperature_ptr(Utilities::Rxn_find(Rxn_temperature_map, i)); - if (use.Get_temperature_ptr() == NULL) - { - error_string = sformatf( "TEMPERATURE %d not found.", i); - error_msg(error_string, STOP); - } - } -/* - * Find pressure - */ - if (use.Get_pressure_in() == TRUE) - { - use.Set_pressure_ptr(Utilities::Rxn_find(Rxn_pressure_map, i)); - if (use.Get_pressure_ptr() == NULL) - { - error_string = sformatf( "PRESSURE %d not found.", i); - error_msg(error_string, STOP); - } - } -/* - * Find gas - */ - if (use.Get_gas_phase_in() == TRUE) - { - use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, i)); - if (use.Get_gas_phase_ptr() == NULL) - { - error_string = sformatf( "GAS_PHASE %d not found.", i); - error_msg(error_string, STOP); - } - } -/* - * Find ss_assemblage - */ - if (use.Get_ss_assemblage_in() == TRUE) - { - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, i)); - if (use.Get_ss_assemblage_ptr() == NULL) - { - error_string = sformatf( "Solid-solution Assemblage %d not found.", - i); - error_msg(error_string, STOP); - } - } -/* - * Find kinetics - */ - if (use_kinetics == TRUE && use.Get_kinetics_in() == TRUE) - { - use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i)); - if (use.Get_kinetics_ptr() == NULL) - { - error_string = sformatf( "KINETICS %d not found.", i); - error_msg(error_string, STOP); - } - } - else - { - use.Set_kinetics_ptr(NULL); - } - /* - if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) - { - warning_msg("Should not use REACTION in same simulation with KINETICS."); - } - */ - return (OK); + /* + * Find irreversible reaction + */ + if (use.Get_reaction_in() == TRUE) { + use.Set_reaction_ptr(Utilities::Rxn_find(Rxn_reaction_map, i)); + if (use.Get_reaction_ptr() == NULL) { + error_string = sformatf("REACTION %d not found.", i); + error_msg(error_string, STOP); + } + } + /* + * Find exchange + */ + if (use.Get_exchange_in() == TRUE) { + use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, i)); + if (use.Get_exchange_ptr() == NULL) { + error_string = sformatf("EXCHANGE %d not found.", i); + error_msg(error_string, STOP); + } + } + /* + * Find surface + */ + // if (use.Get_surface_in() && use.Get_kinetics_in() && use.Get_kinetics_ptr() + // && !use.Get_kinetics_ptr()->Get_use_cvode() && reaction_step > 1) + //{ + // // use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); + // // appt: we may come here with zero kinetic reaction, but surface may + //have to keep DONNAN_DL + // } + // else + // dl_type_x = cxxSurface::NO_DL; + if (use.Get_surface_in() == TRUE) { + use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); + if (use.Get_surface_ptr() == NULL) { + error_string = sformatf("SURFACE %d not found.", i); + error_msg(error_string, STOP); + } + } + /* + * Find temperature; temp retardation is done in step + */ + if (use.Get_temperature_in() == TRUE) { + use.Set_temperature_ptr(Utilities::Rxn_find(Rxn_temperature_map, i)); + if (use.Get_temperature_ptr() == NULL) { + error_string = sformatf("TEMPERATURE %d not found.", i); + error_msg(error_string, STOP); + } + } + /* + * Find pressure + */ + if (use.Get_pressure_in() == TRUE) { + use.Set_pressure_ptr(Utilities::Rxn_find(Rxn_pressure_map, i)); + if (use.Get_pressure_ptr() == NULL) { + error_string = sformatf("PRESSURE %d not found.", i); + error_msg(error_string, STOP); + } + } + /* + * Find gas + */ + if (use.Get_gas_phase_in() == TRUE) { + use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, i)); + if (use.Get_gas_phase_ptr() == NULL) { + error_string = sformatf("GAS_PHASE %d not found.", i); + error_msg(error_string, STOP); + } + } + /* + * Find ss_assemblage + */ + if (use.Get_ss_assemblage_in() == TRUE) { + use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, i)); + if (use.Get_ss_assemblage_ptr() == NULL) { + error_string = sformatf("Solid-solution Assemblage %d not found.", i); + error_msg(error_string, STOP); + } + } + /* + * Find kinetics + */ + if (use_kinetics == TRUE && use.Get_kinetics_in() == TRUE) { + use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i)); + if (use.Get_kinetics_ptr() == NULL) { + error_string = sformatf("KINETICS %d not found.", i); + error_msg(error_string, STOP); + } + } else { + use.Set_kinetics_ptr(NULL); + } + /* + if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) + { + warning_msg("Should not use REACTION in same simulation with + KINETICS."); + } + */ + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -run_reactions(int i, LDBLE kin_time, int use_mix, LDBLE step_fraction) +int Phreeqc::run_reactions(int i, LDBLE kin_time, int use_mix, + LDBLE step_fraction) /* ---------------------------------------------------------------------- */ { -/* - * Kinetics calculations - * Rates and moles of each reaction are calculated in calc_kinetic_reaction - * Total number of moles in reaction is stored in kinetics[i].totals - */ - //int increase_tol = 0; // appt - int converge, m_iter; - int pr_all_save; - int nsaver; - cxxKinetics *kinetics_ptr; - cxxPPassemblage *pp_assemblage_ptr; - cxxSSassemblage *ss_assemblage_ptr; - cxxUse use_save; - int save_old, n_reactions /*, nok, nbad */ ; + /* + * Kinetics calculations + * Rates and moles of each reaction are calculated in calc_kinetic_reaction + * Total number of moles in reaction is stored in kinetics[i].totals + */ + // int increase_tol = 0; // appt + int converge, m_iter; + int pr_all_save; + int nsaver; + cxxKinetics *kinetics_ptr; + cxxPPassemblage *pp_assemblage_ptr; + cxxSSassemblage *ss_assemblage_ptr; + cxxUse use_save; + int save_old, n_reactions /*, nok, nbad */; - /* CVODE definitions */ - realtype ropt[OPT_SIZE], reltol, t, tout, tout1, sum_t; - long int iopt[OPT_SIZE]; - int flag; -/* - * Set nsaver - */ - run_reactions_iterations = 0; - overall_iterations = 0; - kin_time_x = kin_time; - rate_kin_time = kin_time; - nsaver = i; - if (state == TRANSPORT || state == PHAST) - { - if (use_mix == DISP) - { - nsaver = -2; - } - else if (use_mix == STAG) - { - nsaver = -2 - i; - } - } - if (state == ADVECTION) - { - nsaver = -2; - } -/* - * Check that reaction exists for this cell .. - */ - kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); - if (kin_time <= 0 || - (kinetics_ptr && kinetics_ptr->Get_kinetics_comps().size() == 0) || - (state == REACTION && use.Get_kinetics_in() == FALSE) || - (state == TRANSPORT && kinetics_ptr == NULL) || - (state == PHAST && kinetics_ptr == NULL) || - (state == ADVECTION && kinetics_ptr == NULL)) - { - converge = - set_and_run_wrapper(i, use_mix, FALSE, nsaver, step_fraction); - if (converge == MASS_BALANCE) - { - error_string = sformatf("Negative concentration in solution %d. Stopping calculation.", cell_no); - error_msg(error_string, STOP); - } - run_reactions_iterations += iterations; - } - else - { -/* - * Save moles of kinetic reactants for printout... - */ - size_t count_comps = kinetics_ptr->Get_kinetics_comps().size(); - m_temp.resize(count_comps); - m_original.resize(count_comps); + /* CVODE definitions */ + realtype ropt[OPT_SIZE], reltol, t, tout, tout1, sum_t; + long int iopt[OPT_SIZE]; + int flag; + /* + * Set nsaver + */ + run_reactions_iterations = 0; + overall_iterations = 0; + kin_time_x = kin_time; + rate_kin_time = kin_time; + nsaver = i; + if (state == TRANSPORT || state == PHAST) { + if (use_mix == DISP) { + nsaver = -2; + } else if (use_mix == STAG) { + nsaver = -2 - i; + } + } + if (state == ADVECTION) { + nsaver = -2; + } + /* + * Check that reaction exists for this cell .. + */ + kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); + if (kin_time <= 0 || + (kinetics_ptr && kinetics_ptr->Get_kinetics_comps().size() == 0) || + (state == REACTION && use.Get_kinetics_in() == FALSE) || + (state == TRANSPORT && kinetics_ptr == NULL) || + (state == PHAST && kinetics_ptr == NULL) || + (state == ADVECTION && kinetics_ptr == NULL)) { + converge = set_and_run_wrapper(i, use_mix, FALSE, nsaver, step_fraction); + if (converge == MASS_BALANCE) { + error_string = sformatf( + "Negative concentration in solution %d. Stopping calculation.", + cell_no); + error_msg(error_string, STOP); + } + run_reactions_iterations += iterations; + } else { + /* + * Save moles of kinetic reactants for printout... + */ + size_t count_comps = kinetics_ptr->Get_kinetics_comps().size(); + m_temp.resize(count_comps); + m_original.resize(count_comps); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - m_original[j] = kinetics_comp_ptr->Get_m(); - m_temp[j] = kinetics_comp_ptr->Get_m(); - } -/* -* Start the loop for timestepping ... - * Use either Runge-Kutta-Fehlberg, or final result extrapolation - */ - pr_all_save = pr.all; - pr.all = FALSE; -/* - * This condition makes output equal for incremental_reactions TRUE/FALSE... - * (if (incremental_reactions == FALSE || reaction_step == 1) - */ - store_get_equi_reactants(i, FALSE); - if (!kinetics_ptr->Get_use_cvode()) - { -/* in case dispersivity is not wanted.. - if (multi_Dflag) - rk_kinetics(i, kin_time, NOMIX, nsaver, step_fraction); - else - */ - rk_kinetics(i, kin_time, use_mix, nsaver, step_fraction); - } - else - { - save_old = -2 - (count_cells * (1 + stag_data.count_stag) + 2); - if (nsaver != i) - { - Utilities::Rxn_copy(Rxn_solution_map, i, save_old); - } - for (int j = 0; j < OPT_SIZE; j++) - { - iopt[j] = 0; - ropt[j] = 0; - } -/* - * Do mix first - */ - kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); - n_reactions = (int) kinetics_ptr->Get_kinetics_comps().size(); - cvode_n_user = i; - cvode_kinetics_ptr = (void *) kinetics_ptr; - cvode_n_reactions = n_reactions; - cvode_rate_sim_time_start = rate_sim_time_start; - cvode_rate_sim_time = rate_sim_time; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + m_original[j] = kinetics_comp_ptr->Get_m(); + m_temp[j] = kinetics_comp_ptr->Get_m(); + } + /* + * Start the loop for timestepping ... + * Use either Runge-Kutta-Fehlberg, or final result extrapolation + */ + pr_all_save = pr.all; + pr.all = FALSE; + /* + * This condition makes output equal for incremental_reactions + *TRUE/FALSE... (if (incremental_reactions == FALSE || reaction_step == 1) + */ + store_get_equi_reactants(i, FALSE); + if (!kinetics_ptr->Get_use_cvode()) { + /* in case dispersivity is not wanted.. + if (multi_Dflag) + rk_kinetics(i, kin_time, NOMIX, nsaver, + step_fraction); else + */ + rk_kinetics(i, kin_time, use_mix, nsaver, step_fraction); + } else { + save_old = -2 - (count_cells * (1 + stag_data.count_stag) + 2); + if (nsaver != i) { + Utilities::Rxn_copy(Rxn_solution_map, i, save_old); + } + for (int j = 0; j < OPT_SIZE; j++) { + iopt[j] = 0; + ropt[j] = 0; + } + /* + * Do mix first + */ + kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); + n_reactions = (int)kinetics_ptr->Get_kinetics_comps().size(); + cvode_n_user = i; + cvode_kinetics_ptr = (void *)kinetics_ptr; + cvode_n_reactions = n_reactions; + cvode_rate_sim_time_start = rate_sim_time_start; + cvode_rate_sim_time = rate_sim_time; - if (multi_Dflag) - converge = set_and_run_wrapper(i, NOMIX, FALSE, i, step_fraction); - else - converge = set_and_run_wrapper(i, use_mix, FALSE, i, step_fraction); - if (converge == MASS_BALANCE) - { - error_string = sformatf("Negative concentration in solution %d. Stopping calculation.", cell_no); - error_msg(error_string, STOP); - } - saver(); - pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, i); - ss_assemblage_ptr = Utilities::Rxn_find(Rxn_ss_assemblage_map, i); - if (pp_assemblage_ptr != NULL) - { - cvode_pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr); - } - if (ss_assemblage_ptr != NULL) - { - cvode_ss_assemblage_save = new cxxSSassemblage(*ss_assemblage_ptr); - } - /* allocate space for CVODE */ - kinetics_machEnv = M_EnvInit_Serial(n_reactions); - kinetics_machEnv->phreeqc_ptr = this; - kinetics_y = N_VNew(n_reactions, kinetics_machEnv); /* Allocate y, abstol vectors */ - if (kinetics_y == NULL) - malloc_error(); - cvode_last_good_y = N_VNew(n_reactions, kinetics_machEnv); /* Allocate y, abstol vectors */ - if (cvode_last_good_y == NULL) - malloc_error(); - cvode_prev_good_y = N_VNew(n_reactions, kinetics_machEnv); /* Allocate y, abstol vectors */ - if (cvode_prev_good_y == NULL) - malloc_error(); - kinetics_abstol = N_VNew(n_reactions, kinetics_machEnv); - if (kinetics_abstol == NULL) - malloc_error(); - for (int j = 0; j < n_reactions; j++) - { - Ith(cvode_last_good_y, j + 1) = 0.0; - Ith(cvode_prev_good_y, j + 1) = 0.0; - Ith(kinetics_abstol, j + 1) = 0.0; - } -/* - * Set y to 0.0 - */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(0.0); - Ith(kinetics_y, j + 1) = 0.0; - Ith(kinetics_abstol, j + 1) = kinetics_comp_ptr->Get_tol(); - /*Ith(abstol,j+1) = 1e-8; */ - /* m_temp[j] = kinetics_ptr->comps[j].m; */ - } - reltol = 0.0; + if (multi_Dflag) + converge = set_and_run_wrapper(i, NOMIX, FALSE, i, step_fraction); + else + converge = set_and_run_wrapper(i, use_mix, FALSE, i, step_fraction); + if (converge == MASS_BALANCE) { + error_string = sformatf( + "Negative concentration in solution %d. Stopping calculation.", + cell_no); + error_msg(error_string, STOP); + } + saver(); + pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, i); + ss_assemblage_ptr = Utilities::Rxn_find(Rxn_ss_assemblage_map, i); + if (pp_assemblage_ptr != NULL) { + cvode_pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr); + } + if (ss_assemblage_ptr != NULL) { + cvode_ss_assemblage_save = new cxxSSassemblage(*ss_assemblage_ptr); + } + /* allocate space for CVODE */ + kinetics_machEnv = M_EnvInit_Serial(n_reactions); + kinetics_machEnv->phreeqc_ptr = this; + kinetics_y = N_VNew(n_reactions, + kinetics_machEnv); /* Allocate y, abstol vectors */ + if (kinetics_y == NULL) + malloc_error(); + cvode_last_good_y = N_VNew( + n_reactions, kinetics_machEnv); /* Allocate y, abstol vectors */ + if (cvode_last_good_y == NULL) + malloc_error(); + cvode_prev_good_y = N_VNew( + n_reactions, kinetics_machEnv); /* Allocate y, abstol vectors */ + if (cvode_prev_good_y == NULL) + malloc_error(); + kinetics_abstol = N_VNew(n_reactions, kinetics_machEnv); + if (kinetics_abstol == NULL) + malloc_error(); + for (int j = 0; j < n_reactions; j++) { + Ith(cvode_last_good_y, j + 1) = 0.0; + Ith(cvode_prev_good_y, j + 1) = 0.0; + Ith(kinetics_abstol, j + 1) = 0.0; + } + /* + * Set y to 0.0 + */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(0.0); + Ith(kinetics_y, j + 1) = 0.0; + Ith(kinetics_abstol, j + 1) = kinetics_comp_ptr->Get_tol(); + /*Ith(abstol,j+1) = 1e-8; */ + /* m_temp[j] = kinetics_ptr->comps[j].m; */ + } + reltol = 0.0; - /* Call CVodeMalloc to initialize CVODE: + /* Call CVodeMalloc to initialize CVODE: - NEQ is the problem size = number of equations - f is the user's right hand side function in y'=f(t,y) - T0 is the initial time - y is the initial dependent variable vector - BDF specifies the Backward Differentiation Formula - NEWTON specifies a Newton iteration - SV specifies scalar relative and vector absolute tolerances - &reltol is a pointer to the scalar relative tolerance - abstol is the absolute tolerance vector - FALSE indicates there are no optional inputs in iopt and ropt - iopt is an array used to communicate optional integer input and output - ropt is an array used to communicate optional real input and output + NEQ is the problem size = number of equations + f is the user's right hand side function in y'=f(t,y) + T0 is the initial time + y is the initial dependent variable vector + BDF specifies the Backward Differentiation Formula + NEWTON specifies a Newton iteration + SV specifies scalar relative and vector absolute tolerances + &reltol is a pointer to the scalar relative tolerance + abstol is the absolute tolerance vector + FALSE indicates there are no optional inputs in iopt and ropt + iopt is an array used to communicate optional integer input and output + ropt is an array used to communicate optional real input and output - A pointer to CVODE problem memory is returned and stored in cvode_mem. */ - /* Don`t know what this does */ - /* - iopt[SLDET] = TRUE; - cvode_mem = CVodeMalloc(n_reactions, f, 0.0, y, BDF, NEWTON, SV, &reltol, abstol, NULL, NULL, TRUE, iopt, ropt, machEnv); - cvode_mem = CVodeMalloc(n_reactions, f, 0.0, y, ADAMS, FUNCTIONAL, SV, &reltol, abstol, NULL, NULL, FALSE, iopt, ropt, machEnv); - iopt[MXSTEP] is maximum number of steps that CVODE tries. - */ - //iopt[SLDET] = TRUE; // appt - iopt[MXSTEP] = kinetics_ptr->Get_cvode_steps(); - iopt[MAXORD] = kinetics_ptr->Get_cvode_order(); - kinetics_cvode_mem = - CVodeMalloc(n_reactions, f, 0.0, kinetics_y, BDF, NEWTON, SV, - &reltol, kinetics_abstol, this, NULL, TRUE, iopt, - ropt, kinetics_machEnv); - if (kinetics_cvode_mem == NULL) - malloc_error(); + A pointer to CVODE problem memory is returned and stored in cvode_mem. + */ + /* Don`t know what this does */ + /* + iopt[SLDET] = TRUE; + cvode_mem = CVodeMalloc(n_reactions, f, 0.0, y, BDF, NEWTON, SV, + &reltol, abstol, NULL, NULL, TRUE, iopt, ropt, machEnv); cvode_mem = + CVodeMalloc(n_reactions, f, 0.0, y, ADAMS, FUNCTIONAL, SV, &reltol, + abstol, NULL, NULL, FALSE, iopt, ropt, machEnv); iopt[MXSTEP] is + maximum number of steps that CVODE tries. + */ + // iopt[SLDET] = TRUE; // appt + iopt[MXSTEP] = kinetics_ptr->Get_cvode_steps(); + iopt[MAXORD] = kinetics_ptr->Get_cvode_order(); + kinetics_cvode_mem = CVodeMalloc( + n_reactions, f, 0.0, kinetics_y, BDF, NEWTON, SV, &reltol, + kinetics_abstol, this, NULL, TRUE, iopt, ropt, kinetics_machEnv); + if (kinetics_cvode_mem == NULL) + malloc_error(); - /* Call CVDense to specify the CVODE dense linear solver with the - user-supplied Jacobian routine Jac. */ - flag = CVDense(kinetics_cvode_mem, Jac, this); - if (flag != SUCCESS) - { - error_msg("CVDense failed.", STOP); - } - t = 0; - tout = kin_time; - /*ropt[HMAX] = tout/10.; */ - /*ropt[HMIN] = 1e-17; */ - use_save = use; - flag = CVode(kinetics_cvode_mem, tout, kinetics_y, &t, NORMAL); - rate_sim_time = rate_sim_time_start + t; - /* - printf("At t = %0.4e y =%14.6e %14.6e %14.6e\n", - t, Ith(y,1), Ith(y,2), Ith(y,3)); - */ - m_iter = 0; - sum_t = 0; - RESTART: - while (flag != SUCCESS) - { - sum_t += cvode_last_good_time; - { - error_string = sformatf("CV_ODE: Time: %8.2e s. Delta t: %8.2e s. Calls: %d.", (double)(sum_t), (double) cvode_last_good_time, m_iter); - status(0, error_string, true); - } - //if (state != TRANSPORT) - //{ - // error_string = sformatf( - // "CVode incomplete at cvode_steps %d. Cell: %d. Time: %8.2e s. Cvode calls: %d, continuing...\n", - // (int)iopt[NST], cell_no, (double)sum_t, m_iter + 1); - // warning_msg(error_string); - //} + /* Call CVDense to specify the CVODE dense linear solver with the + user-supplied Jacobian routine Jac. */ + flag = CVDense(kinetics_cvode_mem, Jac, this); + if (flag != SUCCESS) { + error_msg("CVDense failed.", STOP); + } + t = 0; + tout = kin_time; + /*ropt[HMAX] = tout/10.; */ + /*ropt[HMIN] = 1e-17; */ + use_save = use; + flag = CVode(kinetics_cvode_mem, tout, kinetics_y, &t, NORMAL); + rate_sim_time = rate_sim_time_start + t; + /* + printf("At t = %0.4e y =%14.6e %14.6e %14.6e\n", + t, Ith(y,1), Ith(y,2), Ith(y,3)); + */ + m_iter = 0; + sum_t = 0; + RESTART: + while (flag != SUCCESS) { + sum_t += cvode_last_good_time; + { + error_string = + sformatf("CV_ODE: Time: %8.2e s. Delta t: %8.2e s. Calls: %d.", + (double)(sum_t), (double)cvode_last_good_time, m_iter); + status(0, error_string, true); + } + // if (state != TRANSPORT) + //{ + // error_string = sformatf( + // "CVode incomplete at cvode_steps %d. Cell: %d. Time: + //%8.2e s. Cvode calls: %d, continuing...\n", (int)iopt[NST], cell_no, + //(double)sum_t, m_iter + 1); warning_msg(error_string); + // } #ifdef DEBUG_KINETICS - if (m_iter > 5) - dump_kinetics_stderr(cell_no); + if (m_iter > 5) + dump_kinetics_stderr(cell_no); #endif - //if (m_iter > 0.5 * kinetics_ptr->Get_bad_step_max() && - // (cvode_last_good_time < 1e-6 || cvode_last_good_time < 1e-6 * tout)) // appt - //{ - // if (increase_tol < 3) - // { - // increase_tol += 1; - // for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - // { - // cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - // LDBLE tr = kinetics_comp_ptr->Get_tol() * 10.0; - // kinetics_comp_ptr->Set_tol(tr); - // tr += 0; - // } - // } - //} - cvode_last_good_time = 0; - if (++m_iter >= kinetics_ptr->Get_bad_step_max()) - { - m_temp.clear(); - m_original.clear(); - error_string = sformatf( - "CVode is at maximum calls: %d. Cell: %d. Time: %8.2e s\nERROR: Please increase the maximum calls with -bad_step_max.", - m_iter, cell_no, (double)sum_t); - error_msg(error_string, STOP); - } - tout1 = tout - sum_t; - t = 0; - N_VScale(1.0, cvode_last_good_y, kinetics_y); - for (int j = 0; j < OPT_SIZE; j++) - { - iopt[j] = 0; - ropt[j] = 0; - } - CVodeFree(kinetics_cvode_mem); /* Free the CVODE problem memory */ - iopt[MXSTEP] = kinetics_ptr->Get_cvode_steps(); - iopt[MAXORD] = kinetics_ptr->Get_cvode_order(); - kinetics_cvode_mem = - CVodeMalloc(n_reactions, f, 0.0, kinetics_y, BDF, NEWTON, - SV, &reltol, kinetics_abstol, this, NULL, - TRUE, iopt, ropt, kinetics_machEnv); - if (kinetics_cvode_mem == NULL) - malloc_error(); + // if (m_iter > 0.5 * kinetics_ptr->Get_bad_step_max() && + // (cvode_last_good_time < 1e-6 || cvode_last_good_time < 1e-6 * + //tout)) // appt + //{ + // if (increase_tol < 3) + // { + // increase_tol += 1; + // for (size_t j = 0; j < + //kinetics_ptr->Get_kinetics_comps().size(); j++) + // { + // cxxKineticsComp * kinetics_comp_ptr = + //&(kinetics_ptr->Get_kinetics_comps()[j]); LDBLE tr = + //kinetics_comp_ptr->Get_tol() * 10.0; kinetics_comp_ptr->Set_tol(tr); + // tr += 0; + // } + // } + // } + cvode_last_good_time = 0; + if (++m_iter >= kinetics_ptr->Get_bad_step_max()) { + m_temp.clear(); + m_original.clear(); + error_string = sformatf( + "CVode is at maximum calls: %d. Cell: %d. Time: %8.2e s\nERROR: " + "Please increase the maximum calls with -bad_step_max.", + m_iter, cell_no, (double)sum_t); + error_msg(error_string, STOP); + } + tout1 = tout - sum_t; + t = 0; + N_VScale(1.0, cvode_last_good_y, kinetics_y); + for (int j = 0; j < OPT_SIZE; j++) { + iopt[j] = 0; + ropt[j] = 0; + } + CVodeFree(kinetics_cvode_mem); /* Free the CVODE problem memory */ + iopt[MXSTEP] = kinetics_ptr->Get_cvode_steps(); + iopt[MAXORD] = kinetics_ptr->Get_cvode_order(); + kinetics_cvode_mem = CVodeMalloc( + n_reactions, f, 0.0, kinetics_y, BDF, NEWTON, SV, &reltol, + kinetics_abstol, this, NULL, TRUE, iopt, ropt, kinetics_machEnv); + if (kinetics_cvode_mem == NULL) + malloc_error(); - /* Call CVDense to specify the CVODE dense linear solver with the - user-supplied Jacobian routine Jac. */ - flag = CVDense(kinetics_cvode_mem, Jac, this); - if (flag != SUCCESS) - { - error_msg("CVDense failed.", STOP); - } - flag = - CVode(kinetics_cvode_mem, tout1, kinetics_y, &t, NORMAL); - /* - error_string = sformatf( "CVode failed, flag=%d.\n", flag); - error_msg(error_string, STOP); - */ - } - /* - odeint(&ystart[-1], n_reactions, 0, kin_time, kinetics_ptr->comps[0].tol, kin_time/kinetics_ptr->step_divide, 0.0, &nok, &nbad, i, nsaver ); - */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(Ith(kinetics_y, j + 1)); - kinetics_comp_ptr->Set_m(m_original[j] - kinetics_comp_ptr->Get_moles()); - if (kinetics_comp_ptr->Get_m() < 0) - { - kinetics_comp_ptr->Set_moles(m_original[j]); - kinetics_comp_ptr->Set_m(0.0); - } - } - if (use.Get_pp_assemblage_ptr() != NULL) - { - Rxn_pp_assemblage_map[cvode_pp_assemblage_save->Get_n_user()] = *cvode_pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, cvode_pp_assemblage_save->Get_n_user())); - } - if (use.Get_ss_assemblage_ptr() != NULL) - { - Rxn_ss_assemblage_map[cvode_ss_assemblage_save->Get_n_user()] = *cvode_ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, cvode_ss_assemblage_save->Get_n_user())); - } - calc_final_kinetic_reaction(kinetics_ptr); - if (set_and_run_wrapper(i, NOMIX, TRUE, nsaver, 0) == - MASS_BALANCE) - { - /*error_msg("FAIL 2 after successful integration in CVode", CONTINUE); */ - warning_msg("FAIL 2 after successful integration in CVode"); - flag = -1; - goto RESTART; - } - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_m(m_original[j] - kinetics_comp_ptr->Get_moles()); - } -/* - * Restore solution i, if necessary - */ - if (nsaver != i) - { - Utilities::Rxn_copy(Rxn_solution_map, save_old, i); - } - free_cvode(); - use.Set_mix_in(use_save.Get_mix_in()); - use.Set_mix_ptr(use_save.Get_mix_ptr()); + /* Call CVDense to specify the CVODE dense linear solver with the + user-supplied Jacobian routine Jac. */ + flag = CVDense(kinetics_cvode_mem, Jac, this); + if (flag != SUCCESS) { + error_msg("CVDense failed.", STOP); + } + flag = CVode(kinetics_cvode_mem, tout1, kinetics_y, &t, NORMAL); + /* + error_string = sformatf( "CVode failed, flag=%d.\n", flag); + error_msg(error_string, STOP); + */ + } + /* + odeint(&ystart[-1], n_reactions, 0, kin_time, + kinetics_ptr->comps[0].tol, kin_time/kinetics_ptr->step_divide, 0.0, + &nok, &nbad, i, nsaver ); + */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(Ith(kinetics_y, j + 1)); + kinetics_comp_ptr->Set_m(m_original[j] - + kinetics_comp_ptr->Get_moles()); + if (kinetics_comp_ptr->Get_m() < 0) { + kinetics_comp_ptr->Set_moles(m_original[j]); + kinetics_comp_ptr->Set_m(0.0); + } + } + if (use.Get_pp_assemblage_ptr() != NULL) { + Rxn_pp_assemblage_map[cvode_pp_assemblage_save->Get_n_user()] = + *cvode_pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, cvode_pp_assemblage_save->Get_n_user())); + } + if (use.Get_ss_assemblage_ptr() != NULL) { + Rxn_ss_assemblage_map[cvode_ss_assemblage_save->Get_n_user()] = + *cvode_ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, cvode_ss_assemblage_save->Get_n_user())); + } + calc_final_kinetic_reaction(kinetics_ptr); + if (set_and_run_wrapper(i, NOMIX, TRUE, nsaver, 0) == MASS_BALANCE) { + /*error_msg("FAIL 2 after successful integration in CVode", CONTINUE); + */ + warning_msg("FAIL 2 after successful integration in CVode"); + flag = -1; + goto RESTART; + } + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_m(m_original[j] - + kinetics_comp_ptr->Get_moles()); + } + /* + * Restore solution i, if necessary + */ + if (nsaver != i) { + Utilities::Rxn_copy(Rxn_solution_map, save_old, i); + } + free_cvode(); + use.Set_mix_in(use_save.Get_mix_in()); + use.Set_mix_ptr(use_save.Get_mix_ptr()); - error_string = sformatf("CV_ODE: Final Delta t: %8.2e s. Calls: %d. ", (double)cvode_last_good_time, m_iter); - status(0, error_string, true); + error_string = + sformatf("CV_ODE: Final Delta t: %8.2e s. Calls: %d. ", + (double)cvode_last_good_time, m_iter); + status(0, error_string, true); - //status(0, NULL); - } + // status(0, NULL); + } - rate_sim_time = rate_sim_time_start + kin_time; - store_get_equi_reactants(i, TRUE); - pr.all = pr_all_save; + rate_sim_time = rate_sim_time_start + kin_time; + store_get_equi_reactants(i, TRUE); + pr.all = pr_all_save; - kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(m_original[j] - kinetics_comp_ptr->Get_m()); + kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(m_original[j] - kinetics_comp_ptr->Get_m()); /* if (kinetics_ptr->comps[j].moles < 1.e-15) kinetics_ptr->comps[j].moles = 0.0; */ } - m_temp.clear(); - m_original.clear(); - } - iterations = run_reactions_iterations; - if (cvode_pp_assemblage_save != NULL) - { - delete cvode_pp_assemblage_save; - cvode_pp_assemblage_save = NULL; - } - if (cvode_ss_assemblage_save != NULL) - { - delete cvode_ss_assemblage_save; - cvode_ss_assemblage_save = NULL; - } - return (OK); +m_temp.clear(); +m_original.clear(); + } + iterations = run_reactions_iterations; + if (cvode_pp_assemblage_save != NULL) { + delete cvode_pp_assemblage_save; + cvode_pp_assemblage_save = NULL; + } + if (cvode_ss_assemblage_save != NULL) { + delete cvode_ss_assemblage_save; + cvode_ss_assemblage_save = NULL; + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -free_cvode(void) +int Phreeqc::free_cvode(void) /* ---------------------------------------------------------------------- */ { - if (kinetics_y != NULL) - N_VFree(kinetics_y); /* Free vector */ - kinetics_y = NULL; - if (cvode_last_good_y != NULL) - N_VFree(cvode_last_good_y); /* Free vector */ - cvode_last_good_y = NULL; - if (cvode_prev_good_y != NULL) - N_VFree(cvode_prev_good_y); /* Free vector */ - cvode_prev_good_y = NULL; - if (kinetics_abstol != NULL) - N_VFree(kinetics_abstol); /* Free vector */ - kinetics_abstol = NULL; - if (kinetics_cvode_mem != NULL) - CVodeFree(kinetics_cvode_mem); /* Free the CVODE problem memory */ - kinetics_cvode_mem = NULL; - if (kinetics_machEnv != NULL) - M_EnvFree_Serial(kinetics_machEnv); /* Free the machine environment memory */ - kinetics_machEnv = NULL; - if (cvode_pp_assemblage_save != NULL) - { - delete cvode_pp_assemblage_save; - cvode_pp_assemblage_save = NULL; - } - if (cvode_ss_assemblage_save != NULL) - { - delete cvode_ss_assemblage_save; - cvode_ss_assemblage_save = NULL; - } - return (OK); + if (kinetics_y != NULL) + N_VFree(kinetics_y); /* Free vector */ + kinetics_y = NULL; + if (cvode_last_good_y != NULL) + N_VFree(cvode_last_good_y); /* Free vector */ + cvode_last_good_y = NULL; + if (cvode_prev_good_y != NULL) + N_VFree(cvode_prev_good_y); /* Free vector */ + cvode_prev_good_y = NULL; + if (kinetics_abstol != NULL) + N_VFree(kinetics_abstol); /* Free vector */ + kinetics_abstol = NULL; + if (kinetics_cvode_mem != NULL) + CVodeFree(kinetics_cvode_mem); /* Free the CVODE problem memory */ + kinetics_cvode_mem = NULL; + if (kinetics_machEnv != NULL) + M_EnvFree_Serial( + kinetics_machEnv); /* Free the machine environment memory */ + kinetics_machEnv = NULL; + if (cvode_pp_assemblage_save != NULL) { + delete cvode_pp_assemblage_save; + cvode_pp_assemblage_save = NULL; + } + if (cvode_ss_assemblage_save != NULL) { + delete cvode_ss_assemblage_save; + cvode_ss_assemblage_save = NULL; + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -set_advection(int i, int use_mix, int use_kinetics, int nsaver) +int Phreeqc::set_advection(int i, int use_mix, int use_kinetics, int nsaver) /* ---------------------------------------------------------------------- */ { -/* - * i --user number for soln, reaction, etc. - * use_mix --integer flag - state == TRANSPORT: DISP, STAG, NOMIX - state == REACTION: TRUE, FALSE - state == ADVECTION: TRUE, FALSE - * use_kinetics --true or false flag to calculate kinetic reactions - * nsaver --user number to store solution - */ + /* + * i --user number for soln, reaction, etc. + * use_mix --integer flag + state == TRANSPORT: DISP, STAG, NOMIX + state == REACTION: TRUE, FALSE + state == ADVECTION: TRUE, FALSE + * use_kinetics --true or false flag to calculate kinetic reactions + * nsaver --user number to store solution + */ - cell = i; - reaction_step = 1; -/* - * Find mixture or solution - */ + cell = i; + reaction_step = 1; + /* + * Find mixture or solution + */ - use.Set_mix_ptr(NULL); - use.Set_mix_in(false); - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); - if (use_mix == TRUE && use.Get_mix_ptr() != NULL) - { - use.Set_mix_in(true); - use.Set_n_mix_user(i); - use.Set_n_mix_user_orig(i); - use.Set_n_solution_user(i); - } - else - { - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); - if (use.Get_solution_ptr() == NULL) - { - error_string = sformatf( "Solution %d not found.", - use.Get_n_solution_user()); - error_msg(error_string, STOP); - } - use.Set_n_solution_user(i); - use.Set_solution_in(true); - } - save.solution = TRUE; - save.n_solution_user = nsaver; - save.n_solution_user_end = nsaver; -/* - * Find pure phase assemblage - */ - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, i)); - if (use.Get_pp_assemblage_ptr() != NULL) - { - use.Set_pp_assemblage_in(true); - use.Set_n_pp_assemblage_user(i); - save.pp_assemblage = TRUE; - save.n_pp_assemblage_user = i; - save.n_pp_assemblage_user_end = i; - } - else - { - use.Set_pp_assemblage_in(false); - save.pp_assemblage = FALSE; - } -/* - * Find irreversible reaction - */ - use.Set_reaction_ptr(Utilities::Rxn_find(Rxn_reaction_map, i)); - if (use.Get_reaction_ptr() != NULL) - { - use.Set_reaction_in(true); - use.Set_n_reaction_user(i); - } - else - { - use.Set_reaction_in(false); - } -/* - * Find exchange - */ - use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, i)); - if (use.Get_exchange_ptr() != NULL) - { - use.Set_exchange_in(true); - use.Set_n_exchange_user(i); - save.exchange = TRUE; - save.n_exchange_user = i; - save.n_exchange_user_end = i; - } - else - { - use.Set_exchange_in(false); - save.exchange = FALSE; - } + use.Set_mix_ptr(NULL); + use.Set_mix_in(false); + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); + if (use_mix == TRUE && use.Get_mix_ptr() != NULL) { + use.Set_mix_in(true); + use.Set_n_mix_user(i); + use.Set_n_mix_user_orig(i); + use.Set_n_solution_user(i); + } else { + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); + if (use.Get_solution_ptr() == NULL) { + error_string = + sformatf("Solution %d not found.", use.Get_n_solution_user()); + error_msg(error_string, STOP); + } + use.Set_n_solution_user(i); + use.Set_solution_in(true); + } + save.solution = TRUE; + save.n_solution_user = nsaver; + save.n_solution_user_end = nsaver; + /* + * Find pure phase assemblage + */ + use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, i)); + if (use.Get_pp_assemblage_ptr() != NULL) { + use.Set_pp_assemblage_in(true); + use.Set_n_pp_assemblage_user(i); + save.pp_assemblage = TRUE; + save.n_pp_assemblage_user = i; + save.n_pp_assemblage_user_end = i; + } else { + use.Set_pp_assemblage_in(false); + save.pp_assemblage = FALSE; + } + /* + * Find irreversible reaction + */ + use.Set_reaction_ptr(Utilities::Rxn_find(Rxn_reaction_map, i)); + if (use.Get_reaction_ptr() != NULL) { + use.Set_reaction_in(true); + use.Set_n_reaction_user(i); + } else { + use.Set_reaction_in(false); + } + /* + * Find exchange + */ + use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, i)); + if (use.Get_exchange_ptr() != NULL) { + use.Set_exchange_in(true); + use.Set_n_exchange_user(i); + save.exchange = TRUE; + save.n_exchange_user = i; + save.n_exchange_user_end = i; + } else { + use.Set_exchange_in(false); + save.exchange = FALSE; + } -/* - * Find surface - */ - use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); - if (use.Get_surface_ptr() != NULL) - { - use.Set_surface_in(true); - use.Set_n_surface_user(i); - save.surface = TRUE; - save.n_surface_user = i; - save.n_surface_user_end = i; - } - else - { - use.Set_surface_in(false); - save.surface = FALSE; - dl_type_x = cxxSurface::NO_DL; - } -/* - * Find temperature; temp retardation is done in step - */ - use.Set_temperature_ptr(Utilities::Rxn_find(Rxn_temperature_map, i)); - if (use.Get_temperature_ptr() != NULL) - { - use.Set_temperature_in(true); - use.Set_n_temperature_user(i); - } - else - { - use.Set_temperature_in(false); - } -/* - * Find pressure - */ - use.Set_pressure_ptr(Utilities::Rxn_find(Rxn_pressure_map, i)); - if (use.Get_pressure_ptr() != NULL) - { - use.Set_pressure_in(true); - use.Set_n_pressure_user(i); - } - else - { - use.Set_pressure_in(false); - } -/* - * Find gas - */ - use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, i)); - if (use.Get_gas_phase_ptr() != NULL) - { - use.Set_gas_phase_in(true); - use.Set_n_gas_phase_user(i); - save.gas_phase = TRUE; - save.n_gas_phase_user = i; - save.n_gas_phase_user_end = i; - } - else - { - use.Set_gas_phase_in(false); - save.gas_phase = FALSE; - } -/* - * Find ss_assemblage - */ - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, i)); - if (use.Get_ss_assemblage_ptr() != NULL) - { - use.Set_ss_assemblage_in(true); - use.Set_n_ss_assemblage_user(i); - save.ss_assemblage = TRUE; - save.n_ss_assemblage_user = i; - save.n_ss_assemblage_user_end = i; - } - else - { - use.Set_ss_assemblage_in(false); - save.ss_assemblage = FALSE; - } -/* - * Find kinetics - */ - use.Set_kinetics_ptr(NULL); - use.Set_kinetics_in(false); - save.kinetics = FALSE; - if (use_kinetics == TRUE) - { - use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i)); - if (use.Get_kinetics_ptr() != NULL) - { - use.Set_n_kinetics_user(i); - use.Set_kinetics_in(true); - save.kinetics = TRUE; - save.n_kinetics_user = i; - save.n_kinetics_user_end = i; - } - } - /* - if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) - { - warning_msg("Should not use REACTION in same simulation with KINETICS."); - } - */ - return (OK); + /* + * Find surface + */ + use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); + if (use.Get_surface_ptr() != NULL) { + use.Set_surface_in(true); + use.Set_n_surface_user(i); + save.surface = TRUE; + save.n_surface_user = i; + save.n_surface_user_end = i; + } else { + use.Set_surface_in(false); + save.surface = FALSE; + dl_type_x = cxxSurface::NO_DL; + } + /* + * Find temperature; temp retardation is done in step + */ + use.Set_temperature_ptr(Utilities::Rxn_find(Rxn_temperature_map, i)); + if (use.Get_temperature_ptr() != NULL) { + use.Set_temperature_in(true); + use.Set_n_temperature_user(i); + } else { + use.Set_temperature_in(false); + } + /* + * Find pressure + */ + use.Set_pressure_ptr(Utilities::Rxn_find(Rxn_pressure_map, i)); + if (use.Get_pressure_ptr() != NULL) { + use.Set_pressure_in(true); + use.Set_n_pressure_user(i); + } else { + use.Set_pressure_in(false); + } + /* + * Find gas + */ + use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, i)); + if (use.Get_gas_phase_ptr() != NULL) { + use.Set_gas_phase_in(true); + use.Set_n_gas_phase_user(i); + save.gas_phase = TRUE; + save.n_gas_phase_user = i; + save.n_gas_phase_user_end = i; + } else { + use.Set_gas_phase_in(false); + save.gas_phase = FALSE; + } + /* + * Find ss_assemblage + */ + use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, i)); + if (use.Get_ss_assemblage_ptr() != NULL) { + use.Set_ss_assemblage_in(true); + use.Set_n_ss_assemblage_user(i); + save.ss_assemblage = TRUE; + save.n_ss_assemblage_user = i; + save.n_ss_assemblage_user_end = i; + } else { + use.Set_ss_assemblage_in(false); + save.ss_assemblage = FALSE; + } + /* + * Find kinetics + */ + use.Set_kinetics_ptr(NULL); + use.Set_kinetics_in(false); + save.kinetics = FALSE; + if (use_kinetics == TRUE) { + use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i)); + if (use.Get_kinetics_ptr() != NULL) { + use.Set_n_kinetics_user(i); + use.Set_kinetics_in(true); + save.kinetics = TRUE; + save.n_kinetics_user = i; + save.n_kinetics_user_end = i; + } + } + /* + if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) + { + warning_msg("Should not use REACTION in same simulation with + KINETICS."); + } + */ + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -store_get_equi_reactants(int l, int kin_end) +int Phreeqc::store_get_equi_reactants(int l, int kin_end) /* ---------------------------------------------------------------------- */ { - int i, k; + int i, k; - if (use.Get_pp_assemblage_in() == TRUE) - { - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, l)); - } - else - use.Set_pp_assemblage_ptr(NULL); - cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); - if (use.Get_gas_phase_in() == TRUE) - { - use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, l)); - } - else - use.Set_gas_phase_ptr(NULL); - if (use.Get_ss_assemblage_in() == TRUE) - { - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, l)); - } - else - use.Set_ss_assemblage_ptr(NULL); + if (use.Get_pp_assemblage_in() == TRUE) { + use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, l)); + } else + use.Set_pp_assemblage_ptr(NULL); + cxxPPassemblage *pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); + if (use.Get_gas_phase_in() == TRUE) { + use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, l)); + } else + use.Set_gas_phase_ptr(NULL); + if (use.Get_ss_assemblage_in() == TRUE) { + use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, l)); + } else + use.Set_ss_assemblage_ptr(NULL); - if (kin_end == FALSE) - { - count_pp = count_ss = count_pg = 0; - if (use.Get_pp_assemblage_ptr() != NULL) - count_pp = (int) pp_assemblage_ptr->Get_pp_assemblage_comps().size(); - if (use.Get_gas_phase_ptr() != NULL) - { - cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); - count_pg = (int) gas_phase_ptr->Get_gas_comps().size(); - } - if (use.Get_ss_assemblage_ptr() != NULL) - { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t i = 0; i < ss_ptrs.size(); i++) - { - cxxSS *ss_ptr = ss_ptrs[i]; - count_ss += (int) ss_ptr->Get_ss_comps().size(); - } - } - k = count_pp + count_ss + count_pg; - - if (k == 0) - return (OK); - x0_moles.resize(k); - for (i = 0; i < k; i++) x0_moles[i] = 0.0; - k = -1; - if (pp_assemblage_ptr) - { - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - x0_moles[++k] = it->second.Get_moles(); - } - } + if (kin_end == FALSE) { + count_pp = count_ss = count_pg = 0; + if (use.Get_pp_assemblage_ptr() != NULL) + count_pp = (int)pp_assemblage_ptr->Get_pp_assemblage_comps().size(); + if (use.Get_gas_phase_ptr() != NULL) { + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + count_pg = (int)gas_phase_ptr->Get_gas_comps().size(); + } + if (use.Get_ss_assemblage_ptr() != NULL) { + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t i = 0; i < ss_ptrs.size(); i++) { + cxxSS *ss_ptr = ss_ptrs[i]; + count_ss += (int)ss_ptr->Get_ss_comps().size(); + } + } + k = count_pp + count_ss + count_pg; - { - cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); - if (gas_phase_ptr) - { - for (size_t l = 0; l < gas_phase_ptr->Get_gas_comps().size(); l++) - { - x0_moles[++k] += gas_phase_ptr->Get_gas_comps()[l].Get_moles(); - } - } - } - if (count_ss != 0) - { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t i = 0; i < ss_ptrs.size(); i++) - { - cxxSS *ss_ptr = ss_ptrs[i]; - for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); - x0_moles[++k] = comp_ptr->Get_moles(); - } -/*!!!! also miscibility gap comps ?? - */ - } - } - } - else - { - k = -1; - if (pp_assemblage_ptr && count_pp > 0) - { - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - it->second.Set_moles(x0_moles[++k]); - it->second.Set_delta(0.0); - } - } + if (k == 0) + return (OK); + x0_moles.resize(k); + for (i = 0; i < k; i++) + x0_moles[i] = 0.0; + k = -1; + if (pp_assemblage_ptr) { + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + x0_moles[++k] = it->second.Get_moles(); + } + } - { - cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); - if (gas_phase_ptr && count_pg) - { - std::vector temp_comps(gas_phase_ptr->Get_gas_comps()); - for (size_t l = 0; l < temp_comps.size(); l++) - { - temp_comps[l].Set_moles(x0_moles[++k]); - } - gas_phase_ptr->Set_gas_comps(temp_comps); - } - } - if (count_ss != 0) - { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); - for (size_t i = 0; i < ss_ptrs.size(); i++) - { - cxxSS *ss_ptr = ss_ptrs[i]; - for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); - comp_ptr->Set_initial_moles(x0_moles[++k]); - } -/*!!!! also miscibility gap comps ?? - */ - } - } -/* - * This condition makes output equal for incremental_reactions TRUE/FALSE... - * if (incremental_reactions == FALSE || reaction_step == count_total_steps) - */ - x0_moles.clear(); - } - return (OK); + { + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + if (gas_phase_ptr) { + for (size_t l = 0; l < gas_phase_ptr->Get_gas_comps().size(); l++) { + x0_moles[++k] += gas_phase_ptr->Get_gas_comps()[l].Get_moles(); + } + } + } + if (count_ss != 0) { + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t i = 0; i < ss_ptrs.size(); i++) { + cxxSS *ss_ptr = ss_ptrs[i]; + for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); + x0_moles[++k] = comp_ptr->Get_moles(); + } + /*!!!! also miscibility gap comps ?? + */ + } + } + } else { + k = -1; + if (pp_assemblage_ptr && count_pp > 0) { + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + it->second.Set_moles(x0_moles[++k]); + it->second.Set_delta(0.0); + } + } + + { + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + if (gas_phase_ptr && count_pg) { + std::vector temp_comps(gas_phase_ptr->Get_gas_comps()); + for (size_t l = 0; l < temp_comps.size(); l++) { + temp_comps[l].Set_moles(x0_moles[++k]); + } + gas_phase_ptr->Set_gas_comps(temp_comps); + } + } + if (count_ss != 0) { + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + for (size_t i = 0; i < ss_ptrs.size(); i++) { + cxxSS *ss_ptr = ss_ptrs[i]; + for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); + comp_ptr->Set_initial_moles(x0_moles[++k]); + } + /*!!!! also miscibility gap comps ?? + */ + } + } + /* + * This condition makes output equal for incremental_reactions + *TRUE/FALSE... if (incremental_reactions == FALSE || reaction_step == + *count_total_steps) + */ + x0_moles.clear(); + } + return (OK); } -void Phreeqc:: -f(integertype N, realtype t, N_Vector y, N_Vector ydot, - void *f_data) -{ - int n_user; - //LDBLE step_fraction; - cxxKinetics *kinetics_ptr; - Phreeqc *pThis = (Phreeqc *) f_data; +void Phreeqc::f(integertype N, realtype t, N_Vector y, N_Vector ydot, + void *f_data) { + int n_user; + // LDBLE step_fraction; + cxxKinetics *kinetics_ptr; + Phreeqc *pThis = (Phreeqc *)f_data; - pThis->cvode_error = FALSE; - n_user = pThis->cvode_n_user; - kinetics_ptr = (cxxKinetics *) pThis->cvode_kinetics_ptr; - //step_fraction = pThis->cvode_step_fraction; - pThis->rate_sim_time = pThis->cvode_rate_sim_time; + pThis->cvode_error = FALSE; + n_user = pThis->cvode_n_user; + kinetics_ptr = (cxxKinetics *)pThis->cvode_kinetics_ptr; + // step_fraction = pThis->cvode_step_fraction; + pThis->rate_sim_time = pThis->cvode_rate_sim_time; - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - /* - kinetics_ptr->comps[i].moles = y[i + 1]; - kinetics_ptr->comps[i].m = m_original[i] - y[i + 1]; - */ - kinetics_comp_ptr->Set_moles(Ith(y, i + 1)); - kinetics_comp_ptr->Set_m(pThis->m_original[i] - Ith(y, i + 1)); - if (kinetics_comp_ptr->Get_m() < 0) - { - /* - NOTE: y is not correct if it is greater than m_original - However, it seems to work to let y wander off, but use - .moles as the correct integral. - It does not work to reset Y to m_original, presumably - because the rational extrapolation gets screwed up. - */ + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + /* + kinetics_ptr->comps[i].moles = y[i + 1]; + kinetics_ptr->comps[i].m = m_original[i] - y[i + 1]; + */ + kinetics_comp_ptr->Set_moles(Ith(y, i + 1)); + kinetics_comp_ptr->Set_m(pThis->m_original[i] - Ith(y, i + 1)); + if (kinetics_comp_ptr->Get_m() < 0) { + /* + NOTE: y is not correct if it is greater than m_original + However, it seems to work to let y wander off, but use + .moles as the correct integral. + It does not work to reset Y to m_original, presumably + because the rational extrapolation gets screwed up. + */ - /* - Ith(y,i + 1) = m_original[i]; - */ - //if (kinetics_ptr->Get_use_cvode()) - //{ - // pThis->cvode_error = TRUE; - // return; - //} - kinetics_comp_ptr->Set_moles(pThis->m_original[i]); - kinetics_comp_ptr->Set_m(0.0); - } - } - pThis->calc_final_kinetic_reaction(kinetics_ptr); - /* if (set_and_run(n_user, FALSE, TRUE, n_user, step_fraction) == MASS_BALANCE) { */ - if (pThis->use.Get_pp_assemblage_ptr() != NULL) - { - pThis->Rxn_pp_assemblage_map[pThis->cvode_pp_assemblage_save->Get_n_user()] = *pThis->cvode_pp_assemblage_save; - pThis->use.Set_pp_assemblage_ptr(Utilities::Rxn_find(pThis->Rxn_pp_assemblage_map, pThis->cvode_pp_assemblage_save->Get_n_user())); - } - if (pThis->use.Get_ss_assemblage_ptr() != NULL) - { - pThis->Rxn_ss_assemblage_map[pThis->cvode_ss_assemblage_save->Get_n_user()] = *pThis->cvode_ss_assemblage_save; - pThis->use.Set_ss_assemblage_ptr(Utilities::Rxn_find(pThis->Rxn_ss_assemblage_map, pThis->cvode_ss_assemblage_save->Get_n_user())); - } + /* + Ith(y,i + 1) = m_original[i]; + */ + // if (kinetics_ptr->Get_use_cvode()) + //{ + // pThis->cvode_error = TRUE; + // return; + // } + kinetics_comp_ptr->Set_moles(pThis->m_original[i]); + kinetics_comp_ptr->Set_m(0.0); + } + } + pThis->calc_final_kinetic_reaction(kinetics_ptr); + /* if (set_and_run(n_user, FALSE, TRUE, n_user, step_fraction) == + * MASS_BALANCE) { */ + if (pThis->use.Get_pp_assemblage_ptr() != NULL) { + pThis + ->Rxn_pp_assemblage_map[pThis->cvode_pp_assemblage_save->Get_n_user()] = + *pThis->cvode_pp_assemblage_save; + pThis->use.Set_pp_assemblage_ptr( + Utilities::Rxn_find(pThis->Rxn_pp_assemblage_map, + pThis->cvode_pp_assemblage_save->Get_n_user())); + } + if (pThis->use.Get_ss_assemblage_ptr() != NULL) { + pThis + ->Rxn_ss_assemblage_map[pThis->cvode_ss_assemblage_save->Get_n_user()] = + *pThis->cvode_ss_assemblage_save; + pThis->use.Set_ss_assemblage_ptr( + Utilities::Rxn_find(pThis->Rxn_ss_assemblage_map, + pThis->cvode_ss_assemblage_save->Get_n_user())); + } - if (pThis->set_and_run_wrapper(n_user, FALSE, TRUE, n_user, 0.0) == MASS_BALANCE) - { - pThis->run_reactions_iterations += pThis->iterations; - pThis->cvode_error = TRUE; - /* - error_msg("Mass balance error in f", CONTINUE); - */ - return; - } - if (pThis->cvode_test == TRUE) - { - return; - } - pThis->run_reactions_iterations += pThis->iterations; - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - kinetics_comp_ptr->Set_moles(0.0); - } - pThis->calc_kinetic_reaction(kinetics_ptr, 1.0); - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - /* - dydx[i + 1] = kinetics_ptr->comps[i].moles; - */ - Ith(ydot, i + 1) = kinetics_comp_ptr->Get_moles(); - } - return; + if (pThis->set_and_run_wrapper(n_user, FALSE, TRUE, n_user, 0.0) == + MASS_BALANCE) { + pThis->run_reactions_iterations += pThis->iterations; + pThis->cvode_error = TRUE; + /* + error_msg("Mass balance error in f", CONTINUE); + */ + return; + } + if (pThis->cvode_test == TRUE) { + return; + } + pThis->run_reactions_iterations += pThis->iterations; + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + kinetics_comp_ptr->Set_moles(0.0); + } + pThis->calc_kinetic_reaction(kinetics_ptr, 1.0); + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + /* + dydx[i + 1] = kinetics_ptr->comps[i].moles; + */ + Ith(ydot, i + 1) = kinetics_comp_ptr->Get_moles(); + } + return; } /* static void Jac(integertype N, DenseMat J, RhsFn f, void *f_data, realtype t, - N_Vector y, N_Vector fy, N_Vector ewt, realtype h, - realtype uround, void *jac_data, long int *nfePtr, - N_Vector vtemp1, N_Vector vtemp2, N_Vector vtemp3); + N_Vector y, N_Vector fy, N_Vector ewt, realtype +h, realtype uround, void *jac_data, long int *nfePtr, N_Vector vtemp1, N_Vector +vtemp2, N_Vector vtemp3); */ -void Phreeqc:: -Jac(integertype N, DenseMat J, RhsFn f, void *f_data, - realtype t, N_Vector y, N_Vector fy, N_Vector ewt, - realtype h, realtype uround, void *jac_data, - long int *nfePtr, N_Vector vtemp1, N_Vector vtemp2, - N_Vector vtemp3) -{ - int count_cvode_errors; - int n_reactions, n_user; - LDBLE del; - std::vector initial_rates; - cxxKinetics *kinetics_ptr; - LDBLE step_fraction; +void Phreeqc::Jac(integertype N, DenseMat J, RhsFn f, void *f_data, realtype t, + N_Vector y, N_Vector fy, N_Vector ewt, realtype h, + realtype uround, void *jac_data, long int *nfePtr, + N_Vector vtemp1, N_Vector vtemp2, N_Vector vtemp3) { + int count_cvode_errors; + int n_reactions, n_user; + LDBLE del; + std::vector initial_rates; + cxxKinetics *kinetics_ptr; + LDBLE step_fraction; - Phreeqc *pThis = (Phreeqc *) f_data; + Phreeqc *pThis = (Phreeqc *)f_data; - pThis->cvode_error = FALSE; - n_reactions = pThis->cvode_n_reactions; - n_user = pThis->cvode_n_user; - kinetics_ptr = (cxxKinetics *) pThis->cvode_kinetics_ptr; - step_fraction = pThis->cvode_step_fraction; - pThis->rate_sim_time = pThis->cvode_rate_sim_time; + pThis->cvode_error = FALSE; + n_reactions = pThis->cvode_n_reactions; + n_user = pThis->cvode_n_user; + kinetics_ptr = (cxxKinetics *)pThis->cvode_kinetics_ptr; + step_fraction = pThis->cvode_step_fraction; + pThis->rate_sim_time = pThis->cvode_rate_sim_time; - initial_rates.resize(n_reactions); + initial_rates.resize(n_reactions); - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - /* - kinetics_ptr->comps[i].moles = y[i + 1]; - kinetics_ptr->comps[i].m = m_original[i] - y[i + 1]; - */ - kinetics_comp_ptr->Set_moles(Ith(y, i + 1)); - kinetics_comp_ptr->Set_m(pThis->m_original[i] - Ith(y, i + 1)); - if (kinetics_comp_ptr->Get_m() < 0) - { - /* - NOTE: y is not correct if it is greater than m_original - However, it seems to work to let y wander off, but use - .moles as the correct integral. - It does not work to reset Y to m_original, presumably - because the rational extrapolation gets screwed up. - */ + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + /* + kinetics_ptr->comps[i].moles = y[i + 1]; + kinetics_ptr->comps[i].m = m_original[i] - y[i + 1]; + */ + kinetics_comp_ptr->Set_moles(Ith(y, i + 1)); + kinetics_comp_ptr->Set_m(pThis->m_original[i] - Ith(y, i + 1)); + if (kinetics_comp_ptr->Get_m() < 0) { + /* + NOTE: y is not correct if it is greater than m_original + However, it seems to work to let y wander off, but use + .moles as the correct integral. + It does not work to reset Y to m_original, presumably + because the rational extrapolation gets screwed up. + */ - /* - Ith(y,i + 1) = m_original[i]; - */ - kinetics_comp_ptr->Set_moles(pThis->m_original[i]); - kinetics_comp_ptr->Set_m(0.0); - } - } - pThis->calc_final_kinetic_reaction(kinetics_ptr); - /* if (set_and_run(n_user, FALSE, TRUE, n_user, step_fraction) == MASS_BALANCE) { */ - if (pThis->use.Get_pp_assemblage_ptr() != NULL) - { - pThis->Rxn_pp_assemblage_map[pThis->cvode_pp_assemblage_save->Get_n_user()] = *pThis->cvode_pp_assemblage_save; - pThis->use.Set_pp_assemblage_ptr(Utilities::Rxn_find(pThis->Rxn_pp_assemblage_map, pThis->cvode_pp_assemblage_save->Get_n_user())); - } - if (pThis->set_and_run_wrapper(n_user, FALSE, TRUE, n_user, 0.0) == MASS_BALANCE) - { - pThis->run_reactions_iterations += pThis->iterations; - pThis->cvode_error = TRUE; - /* - error_msg("Mass balance error in jacobian", CONTINUE); - */ - initial_rates.clear(); - return; - } - pThis->run_reactions_iterations += pThis->iterations; - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - kinetics_comp_ptr->Set_moles(0.0); - } - pThis->calc_kinetic_reaction(kinetics_ptr, 1.0); - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - initial_rates[i] = kinetics_comp_ptr->Get_moles(); - } - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_i_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - /* calculate reaction up to current time */ - del = 1e-12; - pThis->cvode_error = TRUE; - count_cvode_errors = 0; - while (pThis->cvode_error == TRUE) - { - del /= 10.; - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_j_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - /* - kinetics_ptr->comps[j].moles = y[j + 1]; - kinetics_ptr->comps[j].m = m_original[j] - y[j + 1]; - */ - kinetics_comp_j_ptr->Set_moles(Ith(y, j + 1)); - kinetics_comp_j_ptr->Set_m(pThis->m_original[j] - Ith(y, j + 1)); - if (kinetics_comp_i_ptr->Get_m() < 0) - { - /* - NOTE: y is not correct if it is greater than m_original - However, it seems to work to let y wander off, but use - .moles as the correct integral. - It does not work to reset Y to m_original, presumably - because the rational extrapolation gets screwed up. - */ + /* + Ith(y,i + 1) = m_original[i]; + */ + kinetics_comp_ptr->Set_moles(pThis->m_original[i]); + kinetics_comp_ptr->Set_m(0.0); + } + } + pThis->calc_final_kinetic_reaction(kinetics_ptr); + /* if (set_and_run(n_user, FALSE, TRUE, n_user, step_fraction) == + * MASS_BALANCE) { */ + if (pThis->use.Get_pp_assemblage_ptr() != NULL) { + pThis + ->Rxn_pp_assemblage_map[pThis->cvode_pp_assemblage_save->Get_n_user()] = + *pThis->cvode_pp_assemblage_save; + pThis->use.Set_pp_assemblage_ptr( + Utilities::Rxn_find(pThis->Rxn_pp_assemblage_map, + pThis->cvode_pp_assemblage_save->Get_n_user())); + } + if (pThis->set_and_run_wrapper(n_user, FALSE, TRUE, n_user, 0.0) == + MASS_BALANCE) { + pThis->run_reactions_iterations += pThis->iterations; + pThis->cvode_error = TRUE; + /* + error_msg("Mass balance error in jacobian", CONTINUE); + */ + initial_rates.clear(); + return; + } + pThis->run_reactions_iterations += pThis->iterations; + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + kinetics_comp_ptr->Set_moles(0.0); + } + pThis->calc_kinetic_reaction(kinetics_ptr, 1.0); + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + initial_rates[i] = kinetics_comp_ptr->Get_moles(); + } + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_i_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + /* calculate reaction up to current time */ + del = 1e-12; + pThis->cvode_error = TRUE; + count_cvode_errors = 0; + while (pThis->cvode_error == TRUE) { + del /= 10.; + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_j_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + /* + kinetics_ptr->comps[j].moles = y[j + 1]; + kinetics_ptr->comps[j].m = m_original[j] - y[j + 1]; + */ + kinetics_comp_j_ptr->Set_moles(Ith(y, j + 1)); + kinetics_comp_j_ptr->Set_m(pThis->m_original[j] - Ith(y, j + 1)); + if (kinetics_comp_i_ptr->Get_m() < 0) { + /* + NOTE: y is not correct if it is greater than m_original + However, it seems to work to let y wander off, but use + .moles as the correct integral. + It does not work to reset Y to m_original, presumably + because the rational extrapolation gets screwed up. + */ - /* - Ith(y,i + 1) = m_original[i]; - */ - kinetics_comp_i_ptr->Set_moles(pThis->m_original[i]); - kinetics_comp_i_ptr->Set_m(0.0); - } - } + /* + Ith(y,i + 1) = m_original[i]; + */ + kinetics_comp_i_ptr->Set_moles(pThis->m_original[i]); + kinetics_comp_i_ptr->Set_m(0.0); + } + } - /* Add small amount of ith reaction */ - kinetics_comp_i_ptr->Set_m(kinetics_comp_i_ptr->Get_m() - del); - if (kinetics_comp_i_ptr->Get_m() < 0) - { - kinetics_comp_i_ptr->Set_m(0); - } - kinetics_comp_i_ptr->Set_moles(kinetics_comp_i_ptr->Get_moles() + del); - pThis->calc_final_kinetic_reaction(kinetics_ptr); - if (pThis->use.Get_pp_assemblage_ptr() != NULL) - { - pThis->Rxn_pp_assemblage_map[pThis->cvode_pp_assemblage_save->Get_n_user()] = *pThis->cvode_pp_assemblage_save; - pThis->use.Set_pp_assemblage_ptr(Utilities::Rxn_find(pThis->Rxn_pp_assemblage_map, pThis->cvode_pp_assemblage_save->Get_n_user())); - } - if (pThis->set_and_run_wrapper - (n_user, FALSE, TRUE, n_user, step_fraction) == MASS_BALANCE) - { - count_cvode_errors++; - pThis->cvode_error = TRUE; - if (count_cvode_errors > 30) - { - initial_rates.clear(); - return; - } - pThis->run_reactions_iterations += pThis->iterations; - continue; - } - pThis->cvode_error = FALSE; - pThis->run_reactions_iterations += pThis->iterations; - /*kinetics_ptr->comps[i].moles -= del; */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_moles(0.0); - } - pThis->calc_kinetic_reaction(kinetics_ptr, 1.0); + /* Add small amount of ith reaction */ + kinetics_comp_i_ptr->Set_m(kinetics_comp_i_ptr->Get_m() - del); + if (kinetics_comp_i_ptr->Get_m() < 0) { + kinetics_comp_i_ptr->Set_m(0); + } + kinetics_comp_i_ptr->Set_moles(kinetics_comp_i_ptr->Get_moles() + del); + pThis->calc_final_kinetic_reaction(kinetics_ptr); + if (pThis->use.Get_pp_assemblage_ptr() != NULL) { + pThis->Rxn_pp_assemblage_map[pThis->cvode_pp_assemblage_save + ->Get_n_user()] = + *pThis->cvode_pp_assemblage_save; + pThis->use.Set_pp_assemblage_ptr( + Utilities::Rxn_find(pThis->Rxn_pp_assemblage_map, + pThis->cvode_pp_assemblage_save->Get_n_user())); + } + if (pThis->set_and_run_wrapper(n_user, FALSE, TRUE, n_user, + step_fraction) == MASS_BALANCE) { + count_cvode_errors++; + pThis->cvode_error = TRUE; + if (count_cvode_errors > 30) { + initial_rates.clear(); + return; + } + pThis->run_reactions_iterations += pThis->iterations; + continue; + } + pThis->cvode_error = FALSE; + pThis->run_reactions_iterations += pThis->iterations; + /*kinetics_ptr->comps[i].moles -= del; */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_moles(0.0); + } + pThis->calc_kinetic_reaction(kinetics_ptr, 1.0); - /* calculate new rates for df/dy[i] */ - /* dfdx[i + 1] = 0.0; */ - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - IJth(J, j + 1, i + 1) = - (kinetics_comp_ptr->Get_moles() - initial_rates[j]) / del; - } - } - } - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - kinetics_comp_ptr->Set_moles(0); - } - initial_rates.clear(); - return; + /* calculate new rates for df/dy[i] */ + /* dfdx[i + 1] = 0.0; */ + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + IJth(J, j + 1, i + 1) = + (kinetics_comp_ptr->Get_moles() - initial_rates[j]) / del; + } + } + } + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + kinetics_comp_ptr->Set_moles(0); + } + initial_rates.clear(); + return; } -void Phreeqc:: -cvode_init(void) -{ - cvode_kinetics_ptr = NULL; - cvode_test = 0; - cvode_error = 0; - cvode_n_user = -99; - cvode_n_reactions = -99; - cvode_step_fraction = 0.0; - cvode_rate_sim_time = 0.0; - cvode_rate_sim_time_start = 0.0; - cvode_last_good_time = 0.0; - cvode_prev_good_time = 0.0; - cvode_last_good_y = NULL; - cvode_prev_good_y = NULL; - kinetics_machEnv = NULL; - kinetics_y = kinetics_abstol = NULL; - kinetics_cvode_mem = NULL; - cvode_pp_assemblage_save = NULL; - cvode_ss_assemblage_save = NULL; - return; +void Phreeqc::cvode_init(void) { + cvode_kinetics_ptr = NULL; + cvode_test = 0; + cvode_error = 0; + cvode_n_user = -99; + cvode_n_reactions = -99; + cvode_step_fraction = 0.0; + cvode_rate_sim_time = 0.0; + cvode_rate_sim_time_start = 0.0; + cvode_last_good_time = 0.0; + cvode_prev_good_time = 0.0; + cvode_last_good_y = NULL; + cvode_prev_good_y = NULL; + kinetics_machEnv = NULL; + kinetics_y = kinetics_abstol = NULL; + kinetics_cvode_mem = NULL; + cvode_pp_assemblage_save = NULL; + cvode_ss_assemblage_save = NULL; + return; } -bool Phreeqc:: -cvode_update_reactants(int i, int nsaver, bool save_it) -{ - cxxKinetics *kinetics_ptr = use.Get_kinetics_ptr(); - int n_reactions = (int) kinetics_ptr->Get_kinetics_comps().size(); +bool Phreeqc::cvode_update_reactants(int i, int nsaver, bool save_it) { + cxxKinetics *kinetics_ptr = use.Get_kinetics_ptr(); + int n_reactions = (int)kinetics_ptr->Get_kinetics_comps().size(); - for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); + for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); - // Adds reaction defined by last_good_y - kinetics_comp_ptr->Set_moles(Ith(cvode_last_good_y, j + 1)); - // Reduces m - kinetics_comp_ptr->Set_m(m_original[j] - kinetics_comp_ptr->Get_moles()); - // Don't update until after calc_final_reaction - //m_original[j] = kinetics_comp_ptr->Get_m(); - //m_temp[j] = kinetics_comp_ptr->Get_m(); - if (kinetics_comp_ptr->Get_m() < 0) - { - kinetics_comp_ptr->Set_moles(m_original[j]); - kinetics_comp_ptr->Set_m(0.0); - } - } - // calculates net reaction - calc_final_kinetic_reaction(kinetics_ptr); - if (use.Get_pp_assemblage_ptr() != NULL) - { - Rxn_pp_assemblage_map[cvode_pp_assemblage_save->Get_n_user()] = *cvode_pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, cvode_pp_assemblage_save->Get_n_user())); - } - if (use.Get_ss_assemblage_ptr() != NULL) - { - Rxn_ss_assemblage_map[cvode_ss_assemblage_save->Get_n_user()] = *cvode_ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, cvode_ss_assemblage_save->Get_n_user())); - } - // runs previous solution plus net reaction - if (set_and_run_wrapper(i, NOMIX, TRUE, nsaver, 1.0) == MASS_BALANCE) - { - error_msg("CVODE step was bad", STOP); - return false; - } + // Adds reaction defined by last_good_y + kinetics_comp_ptr->Set_moles(Ith(cvode_last_good_y, j + 1)); + // Reduces m + kinetics_comp_ptr->Set_m(m_original[j] - kinetics_comp_ptr->Get_moles()); + // Don't update until after calc_final_reaction + // m_original[j] = kinetics_comp_ptr->Get_m(); + // m_temp[j] = kinetics_comp_ptr->Get_m(); + if (kinetics_comp_ptr->Get_m() < 0) { + kinetics_comp_ptr->Set_moles(m_original[j]); + kinetics_comp_ptr->Set_m(0.0); + } + } + // calculates net reaction + calc_final_kinetic_reaction(kinetics_ptr); + if (use.Get_pp_assemblage_ptr() != NULL) { + Rxn_pp_assemblage_map[cvode_pp_assemblage_save->Get_n_user()] = + *cvode_pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, cvode_pp_assemblage_save->Get_n_user())); + } + if (use.Get_ss_assemblage_ptr() != NULL) { + Rxn_ss_assemblage_map[cvode_ss_assemblage_save->Get_n_user()] = + *cvode_ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, cvode_ss_assemblage_save->Get_n_user())); + } + // runs previous solution plus net reaction + if (set_and_run_wrapper(i, NOMIX, TRUE, nsaver, 1.0) == MASS_BALANCE) { + error_msg("CVODE step was bad", STOP); + return false; + } - // saves result to reactants defined by saver - if (save_it) - { - saver(); + // saves result to reactants defined by saver + if (save_it) { + saver(); - cxxPPassemblage *pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, nsaver); - cxxSSassemblage *ss_assemblage_ptr = Utilities::Rxn_find(Rxn_ss_assemblage_map, nsaver); - if (cvode_pp_assemblage_save != NULL) - { - delete cvode_pp_assemblage_save; - cvode_pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr); - } - if (cvode_ss_assemblage_save != NULL) - { - delete cvode_ss_assemblage_save; - cvode_ss_assemblage_save = new cxxSSassemblage(*ss_assemblage_ptr); - } + cxxPPassemblage *pp_assemblage_ptr = + Utilities::Rxn_find(Rxn_pp_assemblage_map, nsaver); + cxxSSassemblage *ss_assemblage_ptr = + Utilities::Rxn_find(Rxn_ss_assemblage_map, nsaver); + if (cvode_pp_assemblage_save != NULL) { + delete cvode_pp_assemblage_save; + cvode_pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr); + } + if (cvode_ss_assemblage_save != NULL) { + delete cvode_ss_assemblage_save; + cvode_ss_assemblage_save = new cxxSSassemblage(*ss_assemblage_ptr); + } - for (int j = 0; j < n_reactions; j++) - { - Ith(cvode_last_good_y, j + 1) = 0.0; - Ith(cvode_prev_good_y, j + 1) = 0.0; + for (int j = 0; j < n_reactions; j++) { + Ith(cvode_last_good_y, j + 1) = 0.0; + Ith(cvode_prev_good_y, j + 1) = 0.0; - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - m_original[j] = kinetics_comp_ptr->Get_m(); - m_temp[j] = kinetics_comp_ptr->Get_m(); - } - } - return true; + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + m_original[j] = kinetics_comp_ptr->Get_m(); + m_temp[j] = kinetics_comp_ptr->Get_m(); + } + } + return true; } /* ---------------------------------------------------------------------- */ -bool Phreeqc:: -limit_rates(cxxKinetics *kinetics_ptr) +bool Phreeqc::limit_rates(cxxKinetics *kinetics_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Go through kinetic components to - * determine rates and - * a list of elements and amounts in - * the reaction. - */ + /* + * Go through kinetic components to + * determine rates and + * a list of elements and amounts in + * the reaction. + */ - // check if any small concentrations with negative rates - if (!use_kinetics_limiter) - { - return false; - } - std::vector negative_rate; - cxxNameDouble::iterator it = kinetics_ptr->Get_totals().begin(); - for ( ; it != kinetics_ptr->Get_totals().end(); it++) - { - if (total(it->first.c_str()) < 1e-10 && it->second < -1e-20) - { - //if (total(it->first.c_str()) > fabs(it->second)) - // continue; - negative_rate.push_back(it->first); - } - } - if (negative_rate.size() == 0) return false; + // check if any small concentrations with negative rates + if (!use_kinetics_limiter) { + return false; + } + std::vector negative_rate; + cxxNameDouble::iterator it = kinetics_ptr->Get_totals().begin(); + for (; it != kinetics_ptr->Get_totals().end(); it++) { + if (total(it->first.c_str()) < 1e-10 && it->second < -1e-20) { + // if (total(it->first.c_str()) > fabs(it->second)) + // continue; + negative_rate.push_back(it->first); + } + } + if (negative_rate.size() == 0) + return false; - for (size_t j = 0; j < negative_rate.size(); j++) - { - std::string elt = negative_rate[j]; - LDBLE positive_rates = 0; - LDBLE negative_rates = 0; - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - cxxNameDouble::iterator it = kinetics_comp_ptr->Get_moles_of_reaction().find(elt); - if (it != kinetics_comp_ptr->Get_moles_of_reaction().end()) - { - if (it->second >= 0.0) - { - positive_rates += it->second; - } - else - { - negative_rates += it->second; - } - } - } + for (size_t j = 0; j < negative_rate.size(); j++) { + std::string elt = negative_rate[j]; + LDBLE positive_rates = 0; + LDBLE negative_rates = 0; + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + cxxNameDouble::iterator it = + kinetics_comp_ptr->Get_moles_of_reaction().find(elt); + if (it != kinetics_comp_ptr->Get_moles_of_reaction().end()) { + if (it->second >= 0.0) { + positive_rates += it->second; + } else { + negative_rates += it->second; + } + } + } - // factor to reduce precipitation to equal dissolution - LDBLE limiter_fraction = 1.0; - if (negative_rates < 0.0) - { - limiter_fraction = fabs(positive_rates / negative_rates); - //limiter_fraction = fabs((0.9*total(elt.c_str()) + positive_rates) / negative_rates); - } - else - { - assert(false); - } + // factor to reduce precipitation to equal dissolution + LDBLE limiter_fraction = 1.0; + if (negative_rates < 0.0) { + limiter_fraction = fabs(positive_rates / negative_rates); + // limiter_fraction = fabs((0.9*total(elt.c_str()) + positive_rates) / + // negative_rates); + } else { + assert(false); + } - // Now limit precipitation - for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]); - cxxNameDouble::iterator it = kinetics_comp_ptr->Get_moles_of_reaction().find(elt); - if (it != kinetics_comp_ptr->Get_moles_of_reaction().end()) - { - if (it->second < 0.0) - { - kinetics_comp_ptr->Set_moles(kinetics_comp_ptr->Get_moles() * limiter_fraction); - } - } - } - } + // Now limit precipitation + for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[i]); + cxxNameDouble::iterator it = + kinetics_comp_ptr->Get_moles_of_reaction().find(elt); + if (it != kinetics_comp_ptr->Get_moles_of_reaction().end()) { + if (it->second < 0.0) { + kinetics_comp_ptr->Set_moles(kinetics_comp_ptr->Get_moles() * + limiter_fraction); + } + } + } + } - return true; + return true; } diff --git a/src/phreeqcpp/mainsubs.cpp b/src/phreeqcpp/mainsubs.cpp index eff1f2bc..62f6eafe 100644 --- a/src/phreeqcpp/mainsubs.cpp +++ b/src/phreeqcpp/mainsubs.cpp @@ -1,17 +1,17 @@ -#include -#include -#include "Utils.h" -#include "Phreeqc.h" -#include "phqalloc.h" -#include "PBasic.h" -#include "Temperature.h" #include "Exchange.h" #include "GasPhase.h" -#include "Reaction.h" +#include "PBasic.h" #include "PPassemblage.h" +#include "Phreeqc.h" +#include "Reaction.h" #include "SSassemblage.h" -#include "cxxKinetics.h" #include "Solution.h" +#include "Temperature.h" +#include "Utils.h" +#include "cxxKinetics.h" +#include "phqalloc.h" +#include +#include #if defined(WINDOWS) || defined(_WINDOWS) #include @@ -26,2287 +26,2069 @@ static char THIS_FILE[] = __FILE__; #endif /* ---------------------------------------------------------------------- */ -void Phreeqc:: -initialize(void) +void Phreeqc::initialize(void) /* ---------------------------------------------------------------------- */ { -/* - * Initialize global variables - */ - moles_per_kilogram_string = "Mol/kgw"; -/* - * Allocate space - */ - cell_data.resize((size_t)count_cells + 2); // initialized by global_structures.h + /* + * Initialize global variables + */ + moles_per_kilogram_string = "Mol/kgw"; + /* + * Allocate space + */ + cell_data.resize((size_t)count_cells + + 2); // initialized by global_structures.h - count_inverse = 0; - space((void **) ((void *) &line), INIT, &max_line, sizeof(char)); + count_inverse = 0; + space((void **)((void *)&line), INIT, &max_line, sizeof(char)); - space((void **) ((void *) &line_save), INIT, &max_line, sizeof(char)); + space((void **)((void *)&line_save), INIT, &max_line, sizeof(char)); - // one stag_data in phreeqc.h, initialized in global_structures + // one stag_data in phreeqc.h, initialized in global_structures - // user_print - user_print = new class rate; - user_print->name = string_hsave("User_print"); - user_print->commands.clear(); - user_print->linebase = NULL; - user_print->varbase = NULL; - user_print->loopbase = NULL; - /* - Initialize llnl aqueous model parameters - */ - a_llnl = b_llnl = 0.0; - // new PBasic - if (basic_interpreter != NULL) - { - basic_free(); - } - basic_interpreter = new PBasic(this, phrq_io); - // allocate one change_surf - change_surf = - (struct Change_Surf *) - PHRQ_malloc((size_t) (2 * sizeof(struct Change_Surf))); - if (change_surf == NULL) - malloc_error(); - change_surf[0].cell_no = -99; - change_surf[0].next = TRUE; - change_surf[1].cell_no = -99; - change_surf[1].next = FALSE; - /* - * define constant named log_k - */ - class logk* logk_ptr = logk_store("XconstantX", TRUE); - read_log_k_only("1.0", &logk_ptr->log_k[0]); + // user_print + user_print = new class rate; + user_print->name = string_hsave("User_print"); + user_print->commands.clear(); + user_print->linebase = NULL; + user_print->varbase = NULL; + user_print->loopbase = NULL; + /* + Initialize llnl aqueous model parameters + */ + a_llnl = b_llnl = 0.0; + // new PBasic + if (basic_interpreter != NULL) { + basic_free(); + } + basic_interpreter = new PBasic(this, phrq_io); + // allocate one change_surf + change_surf = (struct Change_Surf *)PHRQ_malloc( + (size_t)(2 * sizeof(struct Change_Surf))); + if (change_surf == NULL) + malloc_error(); + change_surf[0].cell_no = -99; + change_surf[0].next = TRUE; + change_surf[1].cell_no = -99; + change_surf[1].next = FALSE; + /* + * define constant named log_k + */ + class logk *logk_ptr = logk_store("XconstantX", TRUE); + read_log_k_only("1.0", &logk_ptr->log_k[0]); #ifdef PHREEQCI_GUI - g_spread_sheet.heading = NULL; - g_spread_sheet.units = NULL; - g_spread_sheet.defaults.units = NULL; - g_spread_sheet.defaults.redox = NULL; - assert(g_spread_sheet.rows.empty()); - assert(g_spread_sheet.defaults.iso.empty()); + g_spread_sheet.heading = NULL; + g_spread_sheet.units = NULL; + g_spread_sheet.defaults.units = NULL; + g_spread_sheet.defaults.redox = NULL; + assert(g_spread_sheet.rows.empty()); + assert(g_spread_sheet.defaults.iso.empty()); #endif - // Initialize cvode - cvode_init(); + // Initialize cvode + cvode_init(); - // Allocate space for pitzer - pitzer_init(); + // Allocate space for pitzer + pitzer_init(); - // Allocate space for sit - sit_init(); + // Allocate space for sit + sit_init(); - use_kinetics_limiter = false; + use_kinetics_limiter = false; - return; + return; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -set_use(void) +int Phreeqc::set_use(void) /* ---------------------------------------------------------------------- */ { -/* - * Structure "use" has list of solution, ex, surf, pp_assemblage, - * gas_phase and solid solution to use in current calculations, - * also mix, irrev, and temp. - * This routine searches for the user numbers in each list - * (solution, ex, ...) and sets a pointer in structure use - */ + /* + * Structure "use" has list of solution, ex, surf, pp_assemblage, + * gas_phase and solid solution to use in current calculations, + * also mix, irrev, and temp. + * This routine searches for the user numbers in each list + * (solution, ex, ...) and sets a pointer in structure use + */ -/* - * Initial solution case - */ - use.Set_pp_assemblage_ptr(NULL); - use.Set_mix_ptr(NULL); - use.Set_reaction_ptr(NULL); - use.Set_exchange_ptr(NULL); - use.Set_kinetics_ptr(NULL); - use.Set_surface_ptr(NULL); - use.Set_temperature_ptr(NULL); - use.Set_pressure_ptr(NULL); - use.Set_gas_phase_ptr(NULL); - use.Set_ss_assemblage_ptr(NULL); + /* + * Initial solution case + */ + use.Set_pp_assemblage_ptr(NULL); + use.Set_mix_ptr(NULL); + use.Set_reaction_ptr(NULL); + use.Set_exchange_ptr(NULL); + use.Set_kinetics_ptr(NULL); + use.Set_surface_ptr(NULL); + use.Set_temperature_ptr(NULL); + use.Set_pressure_ptr(NULL); + use.Set_gas_phase_ptr(NULL); + use.Set_ss_assemblage_ptr(NULL); - if (state < REACTION) - { - return (OK); - } -/* - * Reaction case - */ - if (use.Get_pp_assemblage_in() == FALSE && - use.Get_reaction_in() == FALSE && - use.Get_mix_in() == FALSE && - use.Get_exchange_in() == FALSE && - use.Get_kinetics_in() == FALSE && - use.Get_surface_in() == FALSE && - use.Get_temperature_in() == FALSE && - use.Get_pressure_in() == FALSE && - use.Get_gas_phase_in() == FALSE && use.Get_ss_assemblage_in() == FALSE) - { - return (FALSE); - } - if (use.Get_solution_in() == FALSE && use.Get_mix_in() == FALSE) - return (FALSE); -/* - * Find solution - */ - if (use.Get_solution_in()) - { - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, use.Get_n_solution_user())); - if (use.Get_solution_ptr() == NULL) - { - error_string = sformatf( "Solution %d not found.", - use.Get_n_solution_user()); - error_msg(error_string, STOP); - } - } -/* - * Find mixture - */ - if (use.Get_mix_in() == TRUE) - { - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user())); - use.Set_n_mix_user_orig(use.Get_n_mix_user()); - if (use.Get_mix_ptr() == NULL) - { - error_string = sformatf( "Mix %d not found.", - use.Get_n_mix_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_mix_ptr(NULL); - } -/* - * Find pure phase assemblage - */ - if (use.Get_pp_assemblage_in() == TRUE) - { - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user())); - if (use.Get_pp_assemblage_ptr() == NULL) - { - error_string = sformatf( "Pure phase assemblage %d not found.", - use.Get_n_pp_assemblage_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_pp_assemblage_ptr(NULL); - } -/* - * Find irrev reaction - */ - if (use.Get_reaction_in() == TRUE) - { - use.Set_reaction_ptr(Utilities::Rxn_find(Rxn_reaction_map, use.Get_n_reaction_user())); - if (use.Get_reaction_ptr() == NULL) - { - error_string = sformatf( "Reaction %d not found.", - use.Get_n_reaction_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_reaction_ptr(NULL); - } -/* - * Find exchange - */ - if (use.Get_exchange_in() == TRUE) - { - use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, use.Get_n_exchange_user())); - if (use.Get_exchange_ptr() == NULL) - { - error_string = sformatf( "Exchange %d not found.", - use.Get_n_exchange_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_exchange_ptr(NULL); - } -/* - * Find kinetics - */ - if (use.Get_kinetics_in() == TRUE) - { - use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user())); - if (use.Get_kinetics_ptr() == NULL) - { - error_string = sformatf( "Kinetics %d not found.", - use.Get_n_kinetics_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_kinetics_ptr(NULL); - } -/* - * Find surface - */ - dl_type_x = cxxSurface::NO_DL; - if (use.Get_surface_in() == TRUE) - { - use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, use.Get_n_surface_user())); - if (use.Get_surface_ptr() == NULL) - { - error_string = sformatf( "Surface %d not found.", - use.Get_n_surface_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_surface_ptr(NULL); - } -/* - * Find temperature - */ - if (use.Get_temperature_in() == TRUE) - { - use.Set_temperature_ptr(Utilities::Rxn_find(Rxn_temperature_map, use.Get_n_temperature_user())); - if (use.Get_temperature_ptr() == NULL) - { - error_string = sformatf( "Temperature %d not found.", - use.Get_n_temperature_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_temperature_ptr(NULL); - } -/* - * Find pressure - */ - if (use.Get_pressure_in() == TRUE) - { - use.Set_pressure_ptr(Utilities::Rxn_find(Rxn_pressure_map, use.Get_n_pressure_user())); - if (use.Get_pressure_ptr() == NULL) - { - error_string = sformatf( "Pressure %d not found.", use.Get_n_pressure_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_pressure_ptr(NULL); - } -/* - * Find gas - */ - if (use.Get_gas_phase_in() == TRUE) - { - use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, use.Get_n_gas_phase_user())); - if (use.Get_gas_phase_ptr() == NULL) - { - error_string = sformatf( "Gas_phase %d not found.", - use.Get_n_gas_phase_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_gas_phase_ptr(NULL); - } -/* - * Find ss_assemblage - */ - if (use.Get_ss_assemblage_in() == TRUE) - { - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, use.Get_n_ss_assemblage_user())); - if (use.Get_ss_assemblage_ptr() == NULL) - { - error_string = sformatf( "ss_assemblage %d not found.", - use.Get_n_ss_assemblage_user()); - error_msg(error_string, STOP); - } - } - else - { - use.Set_ss_assemblage_ptr(NULL); - } - /* - if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) - { - warning_msg("Should not use REACTION in same simulation with KINETICS."); - } - */ - return (OK); + if (state < REACTION) { + return (OK); + } + /* + * Reaction case + */ + if (use.Get_pp_assemblage_in() == FALSE && use.Get_reaction_in() == FALSE && + use.Get_mix_in() == FALSE && use.Get_exchange_in() == FALSE && + use.Get_kinetics_in() == FALSE && use.Get_surface_in() == FALSE && + use.Get_temperature_in() == FALSE && use.Get_pressure_in() == FALSE && + use.Get_gas_phase_in() == FALSE && use.Get_ss_assemblage_in() == FALSE) { + return (FALSE); + } + if (use.Get_solution_in() == FALSE && use.Get_mix_in() == FALSE) + return (FALSE); + /* + * Find solution + */ + if (use.Get_solution_in()) { + use.Set_solution_ptr( + Utilities::Rxn_find(Rxn_solution_map, use.Get_n_solution_user())); + if (use.Get_solution_ptr() == NULL) { + error_string = + sformatf("Solution %d not found.", use.Get_n_solution_user()); + error_msg(error_string, STOP); + } + } + /* + * Find mixture + */ + if (use.Get_mix_in() == TRUE) { + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user())); + use.Set_n_mix_user_orig(use.Get_n_mix_user()); + if (use.Get_mix_ptr() == NULL) { + error_string = sformatf("Mix %d not found.", use.Get_n_mix_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_mix_ptr(NULL); + } + /* + * Find pure phase assemblage + */ + if (use.Get_pp_assemblage_in() == TRUE) { + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user())); + if (use.Get_pp_assemblage_ptr() == NULL) { + error_string = sformatf("Pure phase assemblage %d not found.", + use.Get_n_pp_assemblage_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_pp_assemblage_ptr(NULL); + } + /* + * Find irrev reaction + */ + if (use.Get_reaction_in() == TRUE) { + use.Set_reaction_ptr( + Utilities::Rxn_find(Rxn_reaction_map, use.Get_n_reaction_user())); + if (use.Get_reaction_ptr() == NULL) { + error_string = + sformatf("Reaction %d not found.", use.Get_n_reaction_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_reaction_ptr(NULL); + } + /* + * Find exchange + */ + if (use.Get_exchange_in() == TRUE) { + use.Set_exchange_ptr( + Utilities::Rxn_find(Rxn_exchange_map, use.Get_n_exchange_user())); + if (use.Get_exchange_ptr() == NULL) { + error_string = + sformatf("Exchange %d not found.", use.Get_n_exchange_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_exchange_ptr(NULL); + } + /* + * Find kinetics + */ + if (use.Get_kinetics_in() == TRUE) { + use.Set_kinetics_ptr( + Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user())); + if (use.Get_kinetics_ptr() == NULL) { + error_string = + sformatf("Kinetics %d not found.", use.Get_n_kinetics_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_kinetics_ptr(NULL); + } + /* + * Find surface + */ + dl_type_x = cxxSurface::NO_DL; + if (use.Get_surface_in() == TRUE) { + use.Set_surface_ptr( + Utilities::Rxn_find(Rxn_surface_map, use.Get_n_surface_user())); + if (use.Get_surface_ptr() == NULL) { + error_string = + sformatf("Surface %d not found.", use.Get_n_surface_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_surface_ptr(NULL); + } + /* + * Find temperature + */ + if (use.Get_temperature_in() == TRUE) { + use.Set_temperature_ptr( + Utilities::Rxn_find(Rxn_temperature_map, use.Get_n_temperature_user())); + if (use.Get_temperature_ptr() == NULL) { + error_string = + sformatf("Temperature %d not found.", use.Get_n_temperature_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_temperature_ptr(NULL); + } + /* + * Find pressure + */ + if (use.Get_pressure_in() == TRUE) { + use.Set_pressure_ptr( + Utilities::Rxn_find(Rxn_pressure_map, use.Get_n_pressure_user())); + if (use.Get_pressure_ptr() == NULL) { + error_string = + sformatf("Pressure %d not found.", use.Get_n_pressure_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_pressure_ptr(NULL); + } + /* + * Find gas + */ + if (use.Get_gas_phase_in() == TRUE) { + use.Set_gas_phase_ptr( + Utilities::Rxn_find(Rxn_gas_phase_map, use.Get_n_gas_phase_user())); + if (use.Get_gas_phase_ptr() == NULL) { + error_string = + sformatf("Gas_phase %d not found.", use.Get_n_gas_phase_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_gas_phase_ptr(NULL); + } + /* + * Find ss_assemblage + */ + if (use.Get_ss_assemblage_in() == TRUE) { + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, use.Get_n_ss_assemblage_user())); + if (use.Get_ss_assemblage_ptr() == NULL) { + error_string = sformatf("ss_assemblage %d not found.", + use.Get_n_ss_assemblage_user()); + error_msg(error_string, STOP); + } + } else { + use.Set_ss_assemblage_ptr(NULL); + } + /* + if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) + { + warning_msg("Should not use REACTION in same simulation with + KINETICS."); + } + */ + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -initial_solutions(int print) +int Phreeqc::initial_solutions(int print) /* ---------------------------------------------------------------------- */ { -/* - * Go through list of solutions, make initial solution calculations - * for any marked "new". - */ - int converge, converge1; - int last, n_user, print1; - char token[2 * MAX_LENGTH]; + /* + * Go through list of solutions, make initial solution calculations + * for any marked "new". + */ + int converge, converge1; + int last, n_user, print1; + char token[2 * MAX_LENGTH]; - state = INITIAL_SOLUTION; - set_use(); - print1 = TRUE; - dl_type_x = cxxSurface::NO_DL; - //std::map::iterator it = Rxn_solution_map.begin(); - //for ( ; it != Rxn_solution_map.end(); it++) - //{ - //for (size_t nn = 0; nn < Rxn_new_solution.size(); nn++) - for (std::set::const_iterator nit = Rxn_new_solution.begin(); nit != Rxn_new_solution.end(); nit++) - { - std::map::iterator it = Rxn_solution_map.find(*nit); - if (it == Rxn_solution_map.end()) - { - assert(false); - } - cxxSolution &solution_ref = it->second; - initial_solution_isotopes = FALSE; - if (solution_ref.Get_new_def()) - { - if (print1 == TRUE && print == TRUE) - { - dup_print("Beginning of initial solution calculations.", - TRUE); - print1 = FALSE; - } - if (print == TRUE) - { - snprintf(token, sizeof(token), "Initial solution %d.\t%.350s", - solution_ref.Get_n_user(), solution_ref.Get_description().c_str()); - dup_print(token, FALSE); - } - use.Set_solution_ptr(&solution_ref); - LDBLE d0 = solution_ref.Get_density(); - //LDBLE d1 = 0; - bool diag = (diagonal_scale == TRUE) ? true : false; - int count_iterations = 0; - std::string input_units = solution_ref.Get_initial_data()->Get_units(); - cxxISolution *initial_data_ptr = solution_ref.Get_initial_data(); - density_iterations = 0; - for (;;) - { - prep(); - k_temp(solution_ref.Get_tc(), solution_ref.Get_patm()); - set(TRUE); - always_full_pitzer = FALSE; - - diagonal_scale = TRUE; - converge = model(); - if (converge == ERROR /*&& diagonal_scale == FALSE*/) - { - diagonal_scale = TRUE; - always_full_pitzer = TRUE; - set(TRUE); - converge = model(); - } - calc_dens(); - kgw_kgs = mass_water_aq_x / solution_mass_x; - density_iterations++; - if (solution_ref.Get_initial_data()->Get_calc_density()) - { - solution_ref.Set_density(calc_dens()); - if (!equal(d0, solution_ref.Get_density(), 1e-8)) - { - initial_data_ptr->Set_units(input_units); - d0 = solution_ref.Get_density(); - if (count_iterations++ < 20) - { - diag = (diagonal_scale == TRUE) ? true : false; - continue; - } - else - { - error_msg(sformatf("%s %d.", "Density calculation failed for initial solution ", solution_ref.Get_n_user()), - STOP); - } - } - } - break; - } - diagonal_scale = (diag) ? TRUE : FALSE; - converge1 = check_residuals(); - sum_species(); - viscos = viscosity(NULL); - use.Get_solution_ptr()->Set_viscosity(viscos); - if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) - use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); - add_isotopes(solution_ref); - punch_all(); - print_all(); - density_iterations = 0; - /* free_model_allocs(); */ -// remove pr_in - for (size_t i = 0; i < count_unknowns; i++) - { - if (x[i]->type == SOLUTION_PHASE_BOUNDARY) - x[i]->phase->pr_in = false; - } + state = INITIAL_SOLUTION; + set_use(); + print1 = TRUE; + dl_type_x = cxxSurface::NO_DL; + // std::map::iterator it = Rxn_solution_map.begin(); + // for ( ; it != Rxn_solution_map.end(); it++) + //{ + // for (size_t nn = 0; nn < Rxn_new_solution.size(); nn++) + for (std::set::const_iterator nit = Rxn_new_solution.begin(); + nit != Rxn_new_solution.end(); nit++) { + std::map::iterator it = Rxn_solution_map.find(*nit); + if (it == Rxn_solution_map.end()) { + assert(false); + } + cxxSolution &solution_ref = it->second; + initial_solution_isotopes = FALSE; + if (solution_ref.Get_new_def()) { + if (print1 == TRUE && print == TRUE) { + dup_print("Beginning of initial solution calculations.", TRUE); + print1 = FALSE; + } + if (print == TRUE) { + snprintf(token, sizeof(token), "Initial solution %d.\t%.350s", + solution_ref.Get_n_user(), + solution_ref.Get_description().c_str()); + dup_print(token, FALSE); + } + use.Set_solution_ptr(&solution_ref); + LDBLE d0 = solution_ref.Get_density(); + // LDBLE d1 = 0; + bool diag = (diagonal_scale == TRUE) ? true : false; + int count_iterations = 0; + std::string input_units = solution_ref.Get_initial_data()->Get_units(); + cxxISolution *initial_data_ptr = solution_ref.Get_initial_data(); + density_iterations = 0; + for (;;) { + prep(); + k_temp(solution_ref.Get_tc(), solution_ref.Get_patm()); + set(TRUE); + always_full_pitzer = FALSE; - if (converge == ERROR || converge1 == ERROR) - { - error_msg(sformatf("%s %d.", "Model failed to converge for initial solution ", solution_ref.Get_n_user()), - STOP); - } - n_user = solution_ref.Get_n_user(); - last = solution_ref.Get_n_user_end(); - /* copy isotope data */ - if (solution_ref.Get_isotopes().size() > 0) - { - isotopes_x = solution_ref.Get_isotopes(); - } - else - { - isotopes_x.clear(); - } - xsolution_save(n_user); - Utilities::Rxn_copies(Rxn_solution_map, n_user, last); - } - } - initial_solution_isotopes = FALSE; - return (OK); + diagonal_scale = TRUE; + converge = model(); + if (converge == ERROR /*&& diagonal_scale == FALSE*/) { + diagonal_scale = TRUE; + always_full_pitzer = TRUE; + set(TRUE); + converge = model(); + } + calc_dens(); + kgw_kgs = mass_water_aq_x / solution_mass_x; + density_iterations++; + if (solution_ref.Get_initial_data()->Get_calc_density()) { + solution_ref.Set_density(calc_dens()); + if (!equal(d0, solution_ref.Get_density(), 1e-8)) { + initial_data_ptr->Set_units(input_units); + d0 = solution_ref.Get_density(); + if (count_iterations++ < 20) { + diag = (diagonal_scale == TRUE) ? true : false; + continue; + } else { + error_msg( + sformatf("%s %d.", + "Density calculation failed for initial solution ", + solution_ref.Get_n_user()), + STOP); + } + } + } + break; + } + diagonal_scale = (diag) ? TRUE : FALSE; + converge1 = check_residuals(); + sum_species(); + viscos = viscosity(NULL); + use.Get_solution_ptr()->Set_viscosity(viscos); + use.Get_solution_ptr()->Set_viscos_0(viscos_0); + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) + use.Get_surface_ptr()->Set_DDL_viscosity( + viscosity(use.Get_surface_ptr())); + add_isotopes(solution_ref); + punch_all(); + print_all(); + density_iterations = 0; + /* free_model_allocs(); */ + // remove pr_in + for (size_t i = 0; i < count_unknowns; i++) { + if (x[i]->type == SOLUTION_PHASE_BOUNDARY) + x[i]->phase->pr_in = false; + } + + if (converge == ERROR || converge1 == ERROR) { + error_msg(sformatf("%s %d.", + "Model failed to converge for initial solution ", + solution_ref.Get_n_user()), + STOP); + } + n_user = solution_ref.Get_n_user(); + last = solution_ref.Get_n_user_end(); + /* copy isotope data */ + if (solution_ref.Get_isotopes().size() > 0) { + isotopes_x = solution_ref.Get_isotopes(); + } else { + isotopes_x.clear(); + } + xsolution_save(n_user); + Utilities::Rxn_copies(Rxn_solution_map, n_user, last); + } + } + initial_solution_isotopes = FALSE; + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -initial_exchangers(int print) +int Phreeqc::initial_exchangers(int print) /* ---------------------------------------------------------------------- */ { -/* - * Go through list of exchangers, make initial calculations - * for any marked "new" that are defined to be in equilibrium with a - * solution. - */ - int i, converge, converge1; - int last, n_user, print1; - char token[2 * MAX_LENGTH]; + /* + * Go through list of exchangers, make initial calculations + * for any marked "new" that are defined to be in equilibrium with a + * solution. + */ + int i, converge, converge1; + int last, n_user, print1; + char token[2 * MAX_LENGTH]; - state = INITIAL_EXCHANGE; - set_use(); - print1 = TRUE; - dl_type_x = cxxSurface::NO_DL; - //std::map::iterator it = Rxn_exchange_map.begin(); - //for ( ; it != Rxn_exchange_map.end(); it++) - //{ - //for (size_t nn = 0; nn < Rxn_new_exchange.size(); nn++) - //{ - //std::map::iterator it = Rxn_exchange_map.find(Rxn_new_exchange[nn]); - for (std::set::const_iterator nit = Rxn_new_exchange.begin(); nit != Rxn_new_exchange.end(); nit++) - { - std::map::iterator it = Rxn_exchange_map.find(*nit); - if (it == Rxn_exchange_map.end()) - { - assert(false); - } - if (!it->second.Get_new_def()) - continue; - cxxExchange *exchange_ptr = &(it->second); - n_user = exchange_ptr->Get_n_user(); - last = exchange_ptr->Get_n_user_end(); - exchange_ptr->Set_n_user_end(n_user); - exchange_ptr->Set_new_def(false); - if (exchange_ptr->Get_solution_equilibria()) - { - if (print1 == TRUE && print == TRUE) - { - dup_print("Beginning of initial exchange" - "-composition calculations.", TRUE); - print1 = FALSE; - } - if (print == TRUE) - { - snprintf(token, sizeof(token), "Exchange %d.\t%.350s", - exchange_ptr->Get_n_user(), exchange_ptr->Get_description().c_str()); - dup_print(token, FALSE); - } - use.Set_exchange_ptr(exchange_ptr); - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, exchange_ptr->Get_n_solution())); - if (use.Get_solution_ptr() == NULL) - { - error_msg - ("Solution not found for initial exchange calculation", - STOP); - } + state = INITIAL_EXCHANGE; + set_use(); + print1 = TRUE; + dl_type_x = cxxSurface::NO_DL; + // std::map::iterator it = Rxn_exchange_map.begin(); + // for ( ; it != Rxn_exchange_map.end(); it++) + //{ + // for (size_t nn = 0; nn < Rxn_new_exchange.size(); nn++) + //{ + // std::map::iterator it = + // Rxn_exchange_map.find(Rxn_new_exchange[nn]); + for (std::set::const_iterator nit = Rxn_new_exchange.begin(); + nit != Rxn_new_exchange.end(); nit++) { + std::map::iterator it = Rxn_exchange_map.find(*nit); + if (it == Rxn_exchange_map.end()) { + assert(false); + } + if (!it->second.Get_new_def()) + continue; + cxxExchange *exchange_ptr = &(it->second); + n_user = exchange_ptr->Get_n_user(); + last = exchange_ptr->Get_n_user_end(); + exchange_ptr->Set_n_user_end(n_user); + exchange_ptr->Set_new_def(false); + if (exchange_ptr->Get_solution_equilibria()) { + if (print1 == TRUE && print == TRUE) { + dup_print("Beginning of initial exchange" + "-composition calculations.", + TRUE); + print1 = FALSE; + } + if (print == TRUE) { + snprintf(token, sizeof(token), "Exchange %d.\t%.350s", + exchange_ptr->Get_n_user(), + exchange_ptr->Get_description().c_str()); + dup_print(token, FALSE); + } + use.Set_exchange_ptr(exchange_ptr); + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, + exchange_ptr->Get_n_solution())); + if (use.Get_solution_ptr() == NULL) { + error_msg("Solution not found for initial exchange calculation", STOP); + } - prep(); - k_temp(use.Get_solution_ptr()->Get_tc(), use.Get_solution_ptr()->Get_patm()); - set(TRUE); - converge = model(); - converge1 = check_residuals(); - sum_species(); - species_list_sort(); - print_exchange(); - if (pr.user_print) - print_user_print(); - xexchange_save(n_user); - punch_all(); - /* free_model_allocs(); */ - if (converge == ERROR || converge1 == ERROR) - { - error_msg - ("Model failed to converge for initial exchange calculation.", - STOP); - } - } - for (i = n_user + 1; i <= last; i++) - { - Utilities::Rxn_copy(Rxn_exchange_map, n_user, i); - } - } - return (OK); + prep(); + k_temp(use.Get_solution_ptr()->Get_tc(), + use.Get_solution_ptr()->Get_patm()); + set(TRUE); + converge = model(); + converge1 = check_residuals(); + sum_species(); + species_list_sort(); + print_exchange(); + if (pr.user_print) + print_user_print(); + xexchange_save(n_user); + punch_all(); + /* free_model_allocs(); */ + if (converge == ERROR || converge1 == ERROR) { + error_msg("Model failed to converge for initial exchange calculation.", + STOP); + } + } + for (i = n_user + 1; i <= last; i++) { + Utilities::Rxn_copy(Rxn_exchange_map, n_user, i); + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -initial_gas_phases(int print) +int Phreeqc::initial_gas_phases(int print) /* ---------------------------------------------------------------------- */ { -/* - * Go through list of gas_phases, make initial calculations - * for any marked "new" that are defined to be in equilibrium with a - * solution. - */ - int converge, converge1; - int last, n_user, print1; - char token[2 * MAX_LENGTH]; - class phase *phase_ptr; - class rxn_token *rxn_ptr; - LDBLE lp; - bool PR = false; + /* + * Go through list of gas_phases, make initial calculations + * for any marked "new" that are defined to be in equilibrium with a + * solution. + */ + int converge, converge1; + int last, n_user, print1; + char token[2 * MAX_LENGTH]; + class phase *phase_ptr; + class rxn_token *rxn_ptr; + LDBLE lp; + bool PR = false; - state = INITIAL_GAS_PHASE; - set_use(); - print1 = TRUE; - dl_type_x = cxxSurface::NO_DL; - //std::map::iterator it = Rxn_gas_phase_map.begin(); - //for ( ; it != Rxn_gas_phase_map.end(); it++) - //{ - //for (size_t nn = 0; nn < Rxn_new_gas_phase.size(); nn++) - //{ - //std::map::iterator it = Rxn_gas_phase_map.find(Rxn_new_gas_phase[nn]); - for (std::set::const_iterator nit = Rxn_new_gas_phase.begin(); nit != Rxn_new_gas_phase.end(); nit++) - { - std::map::iterator it = Rxn_gas_phase_map.find(*nit); - if (it == Rxn_gas_phase_map.end()) - { - assert(false); - } - cxxGasPhase *gas_phase_ptr = &it->second; - if (!gas_phase_ptr->Get_new_def()) - continue; - n_user = gas_phase_ptr->Get_n_user(); - last = gas_phase_ptr->Get_n_user_end(); - gas_phase_ptr->Set_n_user_end(n_user); - gas_phase_ptr->Set_new_def(false); - if (gas_phase_ptr->Get_solution_equilibria()) - { - if (print1 == TRUE && print == TRUE) - { - dup_print("Beginning of initial gas_phase" - "-composition calculations.", TRUE); - print1 = FALSE; - } - if (print == TRUE) - { - snprintf(token, sizeof(token), "Gas_Phase %d.\t%.350s", - gas_phase_ptr->Get_n_user(), gas_phase_ptr->Get_description().c_str()); - dup_print(token, FALSE); - } + state = INITIAL_GAS_PHASE; + set_use(); + print1 = TRUE; + dl_type_x = cxxSurface::NO_DL; + // std::map::iterator it = Rxn_gas_phase_map.begin(); + // for ( ; it != Rxn_gas_phase_map.end(); it++) + //{ + // for (size_t nn = 0; nn < Rxn_new_gas_phase.size(); nn++) + //{ + // std::map::iterator it = + // Rxn_gas_phase_map.find(Rxn_new_gas_phase[nn]); + for (std::set::const_iterator nit = Rxn_new_gas_phase.begin(); + nit != Rxn_new_gas_phase.end(); nit++) { + std::map::iterator it = Rxn_gas_phase_map.find(*nit); + if (it == Rxn_gas_phase_map.end()) { + assert(false); + } + cxxGasPhase *gas_phase_ptr = &it->second; + if (!gas_phase_ptr->Get_new_def()) + continue; + n_user = gas_phase_ptr->Get_n_user(); + last = gas_phase_ptr->Get_n_user_end(); + gas_phase_ptr->Set_n_user_end(n_user); + gas_phase_ptr->Set_new_def(false); + if (gas_phase_ptr->Get_solution_equilibria()) { + if (print1 == TRUE && print == TRUE) { + dup_print("Beginning of initial gas_phase" + "-composition calculations.", + TRUE); + print1 = FALSE; + } + if (print == TRUE) { + snprintf(token, sizeof(token), "Gas_Phase %d.\t%.350s", + gas_phase_ptr->Get_n_user(), + gas_phase_ptr->Get_description().c_str()); + dup_print(token, FALSE); + } - /* Try to obtain a solution pointer */ - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, gas_phase_ptr->Get_n_solution())); - prep(); - k_temp(use.Get_solution_ptr()->Get_tc(), use.Get_solution_ptr()->Get_patm()); - set(TRUE); - converge = model(); - converge1 = check_residuals(); - if (converge == ERROR || converge1 == ERROR) - { - /* free_model_allocs(); */ - error_msg - ("Model failed to converge for initial gas phase calculation.", - STOP); - } - use.Set_gas_phase_ptr(gas_phase_ptr); - gas_phase_ptr->Set_total_p(0); - gas_phase_ptr->Set_total_moles(0); - for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) - { - cxxGasComp * gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); - int k; - phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE); - if (phase_ptr->in == TRUE) - { - lp = -phase_ptr->lk; - for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; - rxn_ptr->s != NULL; rxn_ptr++) - { - lp += rxn_ptr->s->la * rxn_ptr->coef; - } - phase_ptr->p_soln_x = exp(lp * LOG_10); - gas_phase_ptr->Set_total_p(gas_phase_ptr->Get_total_p() + phase_ptr->p_soln_x); - phase_ptr->moles_x = phase_ptr->p_soln_x * - gas_phase_ptr->Get_volume() / (R_LITER_ATM * tk_x); - gc_ptr->Set_moles(phase_ptr->moles_x); - gas_phase_ptr->Set_total_moles(gas_phase_ptr->Get_total_moles() + phase_ptr->moles_x); - if (phase_ptr->p_c || phase_ptr->t_c) - PR = true; - } - else - { - phase_ptr->moles_x = 0; - } - } - if (fabs(gas_phase_ptr->Get_total_p() - use.Get_solution_ptr()->Get_patm()) > 5) - { - snprintf(token, sizeof(token), - "WARNING: While initializing gas phase composition by equilibrating:\n%s (%.2f atm) %s (%.2f atm).\n%s.", - " Gas phase pressure", - (double) gas_phase_ptr->Get_total_p(), - "is not equal to solution-pressure", - (double) use.Get_solution_ptr()->Get_patm(), - " Pressure effects on solubility may be incorrect"); - dup_print(token, FALSE); - } + /* Try to obtain a solution pointer */ + use.Set_solution_ptr(Utilities::Rxn_find( + Rxn_solution_map, gas_phase_ptr->Get_n_solution())); + prep(); + k_temp(use.Get_solution_ptr()->Get_tc(), + use.Get_solution_ptr()->Get_patm()); + set(TRUE); + converge = model(); + converge1 = check_residuals(); + if (converge == ERROR || converge1 == ERROR) { + /* free_model_allocs(); */ + error_msg("Model failed to converge for initial gas phase calculation.", + STOP); + } + use.Set_gas_phase_ptr(gas_phase_ptr); + gas_phase_ptr->Set_total_p(0); + gas_phase_ptr->Set_total_moles(0); + for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) { + cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); + int k; + phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE); + if (phase_ptr->in == TRUE) { + lp = -phase_ptr->lk; + for (rxn_ptr = &phase_ptr->rxn_x.token[0] + 1; rxn_ptr->s != NULL; + rxn_ptr++) { + lp += rxn_ptr->s->la * rxn_ptr->coef; + } + phase_ptr->p_soln_x = exp(lp * LOG_10); + gas_phase_ptr->Set_total_p(gas_phase_ptr->Get_total_p() + + phase_ptr->p_soln_x); + phase_ptr->moles_x = phase_ptr->p_soln_x * + gas_phase_ptr->Get_volume() / + (R_LITER_ATM * tk_x); + gc_ptr->Set_moles(phase_ptr->moles_x); + gas_phase_ptr->Set_total_moles(gas_phase_ptr->Get_total_moles() + + phase_ptr->moles_x); + if (phase_ptr->p_c || phase_ptr->t_c) + PR = true; + } else { + phase_ptr->moles_x = 0; + } + } + if (fabs(gas_phase_ptr->Get_total_p() - + use.Get_solution_ptr()->Get_patm()) > 5) { + snprintf(token, sizeof(token), + "WARNING: While initializing gas phase composition by " + "equilibrating:\n%s (%.2f atm) %s (%.2f atm).\n%s.", + " Gas phase pressure", + (double)gas_phase_ptr->Get_total_p(), + "is not equal to solution-pressure", + (double)use.Get_solution_ptr()->Get_patm(), + " Pressure effects on solubility may be incorrect"); + dup_print(token, FALSE); + } - print_gas_phase(); - if (pr.user_print) - print_user_print(); - if (PR /*&& use.Get_gas_phase_ptr()->total_p > 1.0*/) - warning_msg("While initializing gas phase composition by equilibrating:\n" - " Found definitions of gas` critical temperature and pressure.\n" - " Going to use Peng-Robinson in subsequent calculations.\n"); - xgas_save(n_user); - punch_all(); - /* free_model_allocs(); */ - } - Utilities::Rxn_copies(Rxn_gas_phase_map, n_user, last); - } - return (OK); + print_gas_phase(); + if (pr.user_print) + print_user_print(); + if (PR /*&& use.Get_gas_phase_ptr()->total_p > 1.0*/) + warning_msg( + "While initializing gas phase composition by equilibrating:\n" + " Found definitions of gas` critical temperature and " + "pressure.\n" + " Going to use Peng-Robinson in subsequent " + "calculations.\n"); + xgas_save(n_user); + punch_all(); + /* free_model_allocs(); */ + } + Utilities::Rxn_copies(Rxn_gas_phase_map, n_user, last); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -initial_surfaces(int print) +int Phreeqc::initial_surfaces(int print) /* ---------------------------------------------------------------------- */ { -/* - * Go through list of surfaces, make initial calculations - * for any marked "new" that are defined to be in equilibrium with a - * solution. - */ - int last, n_user, print1; + /* + * Go through list of surfaces, make initial calculations + * for any marked "new" that are defined to be in equilibrium with a + * solution. + */ + int last, n_user, print1; - state = INITIAL_SURFACE; - set_use(); - print1 = TRUE; + state = INITIAL_SURFACE; + set_use(); + print1 = TRUE; - //std::map::iterator it = Rxn_surface_map.begin(); - //for ( ; it != Rxn_surface_map.end(); it++) - //{ - //for (size_t nn = 0; nn < Rxn_new_surface.size(); nn++) - //{ - //std::map::iterator it = Rxn_surface_map.find(Rxn_new_surface[nn]); - for (std::set::const_iterator nit = Rxn_new_surface.begin(); nit != Rxn_new_surface.end(); nit++) - { - std::map::iterator it = Rxn_surface_map.find(*nit); - if (it == Rxn_surface_map.end()) - { - assert(false); - } - cxxSurface * surface_ptr = &it->second; - if (!surface_ptr->Get_new_def()) - continue; - n_user = surface_ptr->Get_n_user(); - last = surface_ptr->Get_n_user_end(); - surface_ptr->Set_n_user_end(n_user); - if (surface_ptr->Get_solution_equilibria()) - { - if (print1 == TRUE && print == TRUE) - { - dup_print - ("Beginning of initial surface-composition calculations.", - TRUE); - print1 = FALSE; - } - if (print == TRUE) - { - std::ostringstream msg; - msg << "Surface " << n_user << ".\t" << surface_ptr->Get_description().c_str(); - dup_print(msg.str().c_str(), FALSE); - } - use.Set_surface_ptr(surface_ptr); - dl_type_x = use.Get_surface_ptr()->Get_dl_type(); - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, surface_ptr->Get_n_solution())); - if (use.Get_solution_ptr() == NULL) - { - error_msg - ("Solution not found for initial surface calculation", - STOP); - } - set_and_run_wrapper(-1, FALSE, FALSE, -1, 0.0); - species_list_sort(); - print_surface(); - if (pr.user_print) - print_user_print(); - punch_all(); - xsurface_save(n_user); - /* free_model_allocs(); */ - } - Utilities::Rxn_copies(Rxn_surface_map, n_user, last); - } - return (OK); + // std::map::iterator it = Rxn_surface_map.begin(); + // for ( ; it != Rxn_surface_map.end(); it++) + //{ + // for (size_t nn = 0; nn < Rxn_new_surface.size(); nn++) + //{ + // std::map::iterator it = + // Rxn_surface_map.find(Rxn_new_surface[nn]); + for (std::set::const_iterator nit = Rxn_new_surface.begin(); + nit != Rxn_new_surface.end(); nit++) { + std::map::iterator it = Rxn_surface_map.find(*nit); + if (it == Rxn_surface_map.end()) { + assert(false); + } + cxxSurface *surface_ptr = &it->second; + if (!surface_ptr->Get_new_def()) + continue; + n_user = surface_ptr->Get_n_user(); + last = surface_ptr->Get_n_user_end(); + surface_ptr->Set_n_user_end(n_user); + if (surface_ptr->Get_solution_equilibria()) { + if (print1 == TRUE && print == TRUE) { + dup_print("Beginning of initial surface-composition calculations.", + TRUE); + print1 = FALSE; + } + if (print == TRUE) { + std::ostringstream msg; + msg << "Surface " << n_user << ".\t" + << surface_ptr->Get_description().c_str(); + dup_print(msg.str().c_str(), FALSE); + } + use.Set_surface_ptr(surface_ptr); + dl_type_x = use.Get_surface_ptr()->Get_dl_type(); + use.Set_solution_ptr( + Utilities::Rxn_find(Rxn_solution_map, surface_ptr->Get_n_solution())); + if (use.Get_solution_ptr() == NULL) { + error_msg("Solution not found for initial surface calculation", STOP); + } + set_and_run_wrapper(-1, FALSE, FALSE, -1, 0.0); + species_list_sort(); + print_surface(); + if (pr.user_print) + print_user_print(); + punch_all(); + xsurface_save(n_user); + /* free_model_allocs(); */ + } + Utilities::Rxn_copies(Rxn_surface_map, n_user, last); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -reactions(void) +int Phreeqc::reactions(void) /* ---------------------------------------------------------------------- */ { -/* - * Make all reaction calculation which could include: - * equilibrium with a pure-phase assemblage, - * equilibrium with an exchanger, - * equilibrium with an surface, - * equilibrium with a gas phase, - * equilibrium with a solid solution assemblage, - * kinetics, - * change of temperature, - * mixture, - * or irreversible reaction. - */ - int count_steps, use_mix; - char token[2 * MAX_LENGTH]; - class save save_data; - LDBLE kin_time; - cxxKinetics *kinetics_ptr; + /* + * Make all reaction calculation which could include: + * equilibrium with a pure-phase assemblage, + * equilibrium with an exchanger, + * equilibrium with an surface, + * equilibrium with a gas phase, + * equilibrium with a solid solution assemblage, + * kinetics, + * change of temperature, + * mixture, + * or irreversible reaction. + */ + int count_steps, use_mix; + char token[2 * MAX_LENGTH]; + class save save_data; + LDBLE kin_time; + cxxKinetics *kinetics_ptr; - state = REACTION; - /* last_model.force_prep = TRUE; */ - if (set_use() == FALSE) - return (OK); -/* - * Find maximum number of steps - */ - dup_print("Beginning of batch-reaction calculations.", TRUE); - count_steps = 1; - if (use.Get_reaction_in() == TRUE && use.Get_reaction_ptr() != NULL) - { - cxxReaction *reaction_ptr = use.Get_reaction_ptr(); - if (reaction_ptr->Get_reaction_steps() > count_steps) - count_steps = reaction_ptr->Get_reaction_steps(); - } - if (use.Get_kinetics_in() == TRUE && use.Get_kinetics_ptr() != NULL) - { - if (use.Get_kinetics_ptr()->Get_reaction_steps() > count_steps) - count_steps = use.Get_kinetics_ptr()->Get_reaction_steps(); - } - if (use.Get_temperature_in() == TRUE && use.Get_temperature_ptr() != NULL) - { - int count = use.Get_temperature_ptr()->Get_countTemps(); - if (count > count_steps) - { - count_steps = count; - } - } - if (use.Get_pressure_in() == TRUE && use.Get_pressure_ptr() != NULL) - { - int count = use.Get_pressure_ptr()->Get_count(); - if (count > count_steps) - { - count_steps = count; - } - } - count_total_steps = count_steps; -/* - * save data for saving solutions - */ - // memcpy(&save_data, &save, sizeof(class save)); - save_data = save; - /* - *Copy everything to -2 - */ - copy_use(-2); - rate_sim_time_start = 0; - rate_sim_time = 0; - for (reaction_step = 1; reaction_step <= count_steps; reaction_step++) - { - overall_iterations = 0; - snprintf(token, sizeof(token), "Reaction step %d.", reaction_step); - if (reaction_step > 1 && incremental_reactions == FALSE) - { - copy_use(-2); - } - set_initial_moles(-2); - dup_print(token, FALSE); -/* - * Determine time step for kinetics - */ - kin_time = 0.0; + state = REACTION; + /* last_model.force_prep = TRUE; */ + if (set_use() == FALSE) + return (OK); + /* + * Find maximum number of steps + */ + dup_print("Beginning of batch-reaction calculations.", TRUE); + count_steps = 1; + if (use.Get_reaction_in() == TRUE && use.Get_reaction_ptr() != NULL) { + cxxReaction *reaction_ptr = use.Get_reaction_ptr(); + if (reaction_ptr->Get_reaction_steps() > count_steps) + count_steps = reaction_ptr->Get_reaction_steps(); + } + if (use.Get_kinetics_in() == TRUE && use.Get_kinetics_ptr() != NULL) { + if (use.Get_kinetics_ptr()->Get_reaction_steps() > count_steps) + count_steps = use.Get_kinetics_ptr()->Get_reaction_steps(); + } + if (use.Get_temperature_in() == TRUE && use.Get_temperature_ptr() != NULL) { + int count = use.Get_temperature_ptr()->Get_countTemps(); + if (count > count_steps) { + count_steps = count; + } + } + if (use.Get_pressure_in() == TRUE && use.Get_pressure_ptr() != NULL) { + int count = use.Get_pressure_ptr()->Get_count(); + if (count > count_steps) { + count_steps = count; + } + } + count_total_steps = count_steps; + /* + * save data for saving solutions + */ + // memcpy(&save_data, &save, sizeof(class save)); + save_data = save; + /* + *Copy everything to -2 + */ + copy_use(-2); + rate_sim_time_start = 0; + rate_sim_time = 0; + for (reaction_step = 1; reaction_step <= count_steps; reaction_step++) { + overall_iterations = 0; + snprintf(token, sizeof(token), "Reaction step %d.", reaction_step); + if (reaction_step > 1 && incremental_reactions == FALSE) { + copy_use(-2); + } + set_initial_moles(-2); + dup_print(token, FALSE); + /* + * Determine time step for kinetics + */ + kin_time = 0.0; - if (use.Get_kinetics_in() == TRUE) - { - kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, -2); - kin_time = kinetics_ptr->Current_step((incremental_reactions==TRUE), reaction_step); - } - if (incremental_reactions == FALSE || - (incremental_reactions == TRUE && reaction_step == 1)) - { - use_mix = TRUE; - } - else - { - use_mix = FALSE; - } -/* - * Run reaction step - */ - run_reactions(-2, kin_time, use_mix, 1.0); - if (incremental_reactions == TRUE) - { - rate_sim_time_start += kin_time; - rate_sim_time = rate_sim_time_start; - } - else - { - rate_sim_time = kin_time; - } - if (state != ADVECTION) - { - punch_all(); - print_all(); - } - /* saves back into -2 */ - if (reaction_step < count_steps) - { - saver(); - } - } -/* - * save end of reaction - */ - // memcpy(&save, &save_data, sizeof(class save)); - save = save_data; - if (use.Get_kinetics_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_kinetics_map, -2, use.Get_n_kinetics_user()); - } - saver(); + if (use.Get_kinetics_in() == TRUE) { + kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, -2); + kin_time = kinetics_ptr->Current_step((incremental_reactions == TRUE), + reaction_step); + } + if (incremental_reactions == FALSE || + (incremental_reactions == TRUE && reaction_step == 1)) { + use_mix = TRUE; + } else { + use_mix = FALSE; + } + /* + * Run reaction step + */ + run_reactions(-2, kin_time, use_mix, 1.0); + if (incremental_reactions == TRUE) { + rate_sim_time_start += kin_time; + rate_sim_time = rate_sim_time_start; + } else { + rate_sim_time = kin_time; + } + if (state != ADVECTION) { + punch_all(); + print_all(); + } + /* saves back into -2 */ + if (reaction_step < count_steps) { + saver(); + } + } + /* + * save end of reaction + */ + // memcpy(&save, &save_data, sizeof(class save)); + save = save_data; + if (use.Get_kinetics_in() == TRUE) { + Utilities::Rxn_copy(Rxn_kinetics_map, -2, use.Get_n_kinetics_user()); + } + saver(); - /* free_model_allocs(); */ -//// set pr_in to false for following steps... -// if (use.Get_pp_assemblage_in()) -// { -// for (int i = 0; i < count_unknowns; i++) -// { -// if (x[i]->type == PP) -// x[i]->phase->pr_in = false; -// } -// } -// if (use.Get_gas_phase_in()) -// { -// cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); -// for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) -// { -// cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); -// int k; -// class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE); -// assert(phase_ptr); -// phase_ptr->pr_in = false; -// } -// } - /* last_model.force_prep = TRUE; */ - rate_sim_time = 0; - return (OK); + /* free_model_allocs(); */ + //// set pr_in to false for following steps... + // if (use.Get_pp_assemblage_in()) + // { + // for (int i = 0; i < count_unknowns; i++) + // { + // if (x[i]->type == PP) + // x[i]->phase->pr_in = false; + // } + // } + // if (use.Get_gas_phase_in()) + // { + // cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + // for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); + //i++) + // { + // cxxGasComp *gc_ptr = + //&(gas_phase_ptr->Get_gas_comps()[i]); int k; class phase *phase_ptr = + //phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE); + // assert(phase_ptr); + // phase_ptr->pr_in = false; + // } + // } + /* last_model.force_prep = TRUE; */ + rate_sim_time = 0; + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -saver(void) +int Phreeqc::saver(void) /* ---------------------------------------------------------------------- */ { -/* - * Save results of calcuations (data in variables with _x, - * in unknown structure x, in master, or s) into structure - * arrays. Structure "save" has info on whether to save - * data for each entity (solution, ex, surf, pp, gas, or s_s). - * Initial calculation may be saved into multiple "n_user" - * slots. - */ - int i, n; - char token[MAX_LENGTH]; + /* + * Save results of calculations (data in variables with _x, + * in unknown structure x, in master, or s) into structure + * arrays. Structure "save" has info on whether to save + * data for each entity (solution, ex, surf, pp, gas, or s_s). + * Initial calculation may be saved into multiple "n_user" + * slots. + */ + int i, n; + char token[MAX_LENGTH]; - if (save.solution == TRUE) - { - snprintf(token, sizeof(token), "Solution after simulation %d.", simulation); - description_x = token; - n = save.n_solution_user; - xsolution_save(n); - for (i = save.n_solution_user + 1; i <= save.n_solution_user_end; i++) - { - Utilities::Rxn_copy(Rxn_solution_map, n, i); - } - } - if (save.pp_assemblage == TRUE) - { - n = save.n_pp_assemblage_user; - xpp_assemblage_save(n); - Utilities::Rxn_copies(Rxn_pp_assemblage_map, save.n_pp_assemblage_user, save.n_pp_assemblage_user_end); - } - if (save.exchange == TRUE) - { - n = save.n_exchange_user; - xexchange_save(n); - for (i = save.n_exchange_user + 1; i <= save.n_exchange_user_end; i++) - { - Utilities::Rxn_copy(Rxn_exchange_map, n, i); - } - } - if (save.surface == TRUE) - { - n = save.n_surface_user; - xsurface_save(n); - Utilities::Rxn_copies(Rxn_surface_map, n, save.n_surface_user_end); - } - if (save.gas_phase == TRUE) - { - n = save.n_gas_phase_user; - xgas_save(n); - for (i = save.n_gas_phase_user + 1; i <= save.n_gas_phase_user_end; - i++) - { - Utilities::Rxn_copy(Rxn_gas_phase_map, n, i); - } - } - if (save.ss_assemblage == TRUE) - { - n = save.n_ss_assemblage_user; - xss_assemblage_save(n); - Utilities::Rxn_copies(Rxn_ss_assemblage_map, save.n_ss_assemblage_user, save.n_ss_assemblage_user_end); - } - if (save.kinetics == TRUE && use.Get_kinetics_in() == TRUE - /*&& use.Get_kinetics_ptr() != NULL */) - { - if (state == TRANSPORT || state == PHAST || state == ADVECTION) - { - use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user())); - } - else if (use.Get_kinetics_in() != FALSE) - { - use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, -2)); - } - if (use.Get_kinetics_ptr() != NULL) - { - n = use.Get_kinetics_ptr()->Get_n_user(); - for (i = save.n_kinetics_user; i <= save.n_kinetics_user_end; i++) - { - Utilities::Rxn_copy(Rxn_kinetics_map, n, i); - } - } - } - return (OK); + if (save.solution == TRUE) { + snprintf(token, sizeof(token), "Solution after simulation %d.", simulation); + description_x = token; + n = save.n_solution_user; + xsolution_save(n); + for (i = save.n_solution_user + 1; i <= save.n_solution_user_end; i++) { + Utilities::Rxn_copy(Rxn_solution_map, n, i); + } + } + if (save.pp_assemblage == TRUE) { + n = save.n_pp_assemblage_user; + xpp_assemblage_save(n); + Utilities::Rxn_copies(Rxn_pp_assemblage_map, save.n_pp_assemblage_user, + save.n_pp_assemblage_user_end); + } + if (save.exchange == TRUE) { + n = save.n_exchange_user; + xexchange_save(n); + for (i = save.n_exchange_user + 1; i <= save.n_exchange_user_end; i++) { + Utilities::Rxn_copy(Rxn_exchange_map, n, i); + } + } + if (save.surface == TRUE) { + n = save.n_surface_user; + xsurface_save(n); + Utilities::Rxn_copies(Rxn_surface_map, n, save.n_surface_user_end); + } + if (save.gas_phase == TRUE) { + n = save.n_gas_phase_user; + xgas_save(n); + for (i = save.n_gas_phase_user + 1; i <= save.n_gas_phase_user_end; i++) { + Utilities::Rxn_copy(Rxn_gas_phase_map, n, i); + } + } + if (save.ss_assemblage == TRUE) { + n = save.n_ss_assemblage_user; + xss_assemblage_save(n); + Utilities::Rxn_copies(Rxn_ss_assemblage_map, save.n_ss_assemblage_user, + save.n_ss_assemblage_user_end); + } + if (save.kinetics == TRUE && use.Get_kinetics_in() == TRUE + /*&& use.Get_kinetics_ptr() != NULL */) { + if (state == TRANSPORT || state == PHAST || state == ADVECTION) { + use.Set_kinetics_ptr( + Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user())); + } else if (use.Get_kinetics_in() != FALSE) { + use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, -2)); + } + if (use.Get_kinetics_ptr() != NULL) { + n = use.Get_kinetics_ptr()->Get_n_user(); + for (i = save.n_kinetics_user; i <= save.n_kinetics_user_end; i++) { + Utilities::Rxn_copy(Rxn_kinetics_map, n, i); + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -xexchange_save(int n_user) +int Phreeqc::xexchange_save(int n_user) /* ---------------------------------------------------------------------- */ { -/* - * Save exchanger assemblage into structure exchange with user - * number n_user. - */ - size_t i, j; - char token[MAX_LENGTH]; + /* + * Save exchanger assemblage into structure exchange with user + * number n_user. + */ + size_t i, j; + char token[MAX_LENGTH]; - LDBLE charge; - if (use.Get_exchange_ptr() == NULL) - return (OK); + LDBLE charge; + if (use.Get_exchange_ptr() == NULL) + return (OK); - cxxExchange temp_exchange = *use.Get_exchange_ptr(); -/* - * Store data for structure exchange - */ - temp_exchange.Set_n_user(n_user); - temp_exchange.Set_n_user_end(n_user); - temp_exchange.Set_new_def(false); - snprintf(token, sizeof(token), "Exchange assemblage after simulation %d.", simulation); - temp_exchange.Set_description(token); - temp_exchange.Set_solution_equilibria(false); - temp_exchange.Set_n_solution(-999); - temp_exchange.Get_exchange_comps().clear(); + cxxExchange temp_exchange = *use.Get_exchange_ptr(); + /* + * Store data for structure exchange + */ + temp_exchange.Set_n_user(n_user); + temp_exchange.Set_n_user_end(n_user); + temp_exchange.Set_new_def(false); + snprintf(token, sizeof(token), "Exchange assemblage after simulation %d.", + simulation); + temp_exchange.Set_description(token); + temp_exchange.Set_solution_equilibria(false); + temp_exchange.Set_n_solution(-999); + temp_exchange.Get_exchange_comps().clear(); -/* - * Write exch_comp structure for each exchange component - */ - for (i = 0; i < count_unknowns; i++) - { - if (x[i]->type == EXCH) - { - const cxxExchComp *comp_ptr = use.Get_exchange_ptr()->Find_comp(x[i]->exch_comp); - if (!comp_ptr) - { - assert(false); - } - cxxExchComp xcomp = *comp_ptr; - xcomp.Set_la(x[i]->master[0]->s->la); -/* - * Save element concentrations on exchanger - */ - count_elts = 0; - paren_count = 0; - charge = 0.0; - for (j = 0; j < species_list.size(); j++) - { - if (species_list[j].master_s == x[i]->master[0]->s) - { - add_elt_list(species_list[j].s->next_elt, - species_list[j].s->moles); - charge += species_list[j].s->moles * species_list[j].s->z; - } - } -/* - * Keep exchanger related to phase even if none currently in solution - */ - if (xcomp.Get_phase_name().size() != 0 && count_elts == 0) - { - add_elt_list(x[i]->master[0]->s->next_elt, 1e-20); - } -/* - * Store list - */ - xcomp.Set_charge_balance(charge); + /* + * Write exch_comp structure for each exchange component + */ + for (i = 0; i < count_unknowns; i++) { + if (x[i]->type == EXCH) { + const cxxExchComp *comp_ptr = + use.Get_exchange_ptr()->Find_comp(x[i]->exch_comp); + if (!comp_ptr) { + assert(false); + } + cxxExchComp xcomp = *comp_ptr; + xcomp.Set_la(x[i]->master[0]->s->la); + /* + * Save element concentrations on exchanger + */ + count_elts = 0; + paren_count = 0; + charge = 0.0; + for (j = 0; j < species_list.size(); j++) { + if (species_list[j].master_s == x[i]->master[0]->s) { + add_elt_list(species_list[j].s->next_elt, species_list[j].s->moles); + charge += species_list[j].s->moles * species_list[j].s->z; + } + } + /* + * Keep exchanger related to phase even if none currently in solution + */ + if (xcomp.Get_phase_name().size() != 0 && count_elts == 0) { + add_elt_list(x[i]->master[0]->s->next_elt, 1e-20); + } + /* + * Store list + */ + xcomp.Set_charge_balance(charge); - xcomp.Set_totals(elt_list_NameDouble()); -/* debug - output_msg(sformatf( "Exchange charge_balance: %e\n", charge)); - */ - /* update unknown pointer */ - temp_exchange.Get_exchange_comps().push_back(xcomp); - } - } -/* - * Finish up - */ - Rxn_exchange_map[n_user] = temp_exchange; + xcomp.Set_totals(elt_list_NameDouble()); + /* debug + output_msg(sformatf( "Exchange charge_balance: + %e\n", charge)); + */ + /* update unknown pointer */ + temp_exchange.Get_exchange_comps().push_back(xcomp); + } + } + /* + * Finish up + */ + Rxn_exchange_map[n_user] = temp_exchange; - use.Set_exchange_ptr(NULL); - return (OK); + use.Set_exchange_ptr(NULL); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -xgas_save(int n_user) +int Phreeqc::xgas_save(int n_user) /* ---------------------------------------------------------------------- */ { - /* - * Save gas composition into structure gas_phase with user - * number n_user. - */ - char token[MAX_LENGTH]; + /* + * Save gas composition into structure gas_phase with user + * number n_user. + */ + char token[MAX_LENGTH]; - if (use.Get_gas_phase_ptr() == NULL) - return (OK); - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - cxxGasPhase temp_gas_phase(*gas_phase_ptr); - /* - * Store in gas_phase - */ - temp_gas_phase.Set_n_user(n_user); - temp_gas_phase.Set_n_user_end(n_user); - snprintf(token, sizeof(token), "Gas phase after simulation %d.", simulation); - temp_gas_phase.Set_description(token); - temp_gas_phase.Set_new_def(false); - temp_gas_phase.Set_solution_equilibria(false); - temp_gas_phase.Set_n_solution(-99); - /* - * Update amounts - */ - bool PR = false; - if (gas_phase_ptr->Get_v_m() >= 0.01) PR = true; - for (size_t i = 0; i < temp_gas_phase.Get_gas_comps().size(); i++) - { - cxxGasComp* gc_ptr = &(temp_gas_phase.Get_gas_comps()[i]); - int k; - class phase* phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE); - assert(phase_ptr); - if (PR) - { - gc_ptr->Set_moles(phase_ptr->moles_x); - gc_ptr->Set_p(phase_ptr->p_soln_x); - gc_ptr->Set_phi(phase_ptr->pr_phi); - gc_ptr->Set_f(phase_ptr->p_soln_x * phase_ptr->pr_phi); - } - else - { - gc_ptr->Set_moles(phase_ptr->moles_x); - gc_ptr->Set_p(phase_ptr->p_soln_x); - gc_ptr->Set_phi(1.0); - gc_ptr->Set_f(phase_ptr->p_soln_x); - } - } - Rxn_gas_phase_map[n_user] = temp_gas_phase; + if (use.Get_gas_phase_ptr() == NULL) + return (OK); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + cxxGasPhase temp_gas_phase(*gas_phase_ptr); + /* + * Store in gas_phase + */ + temp_gas_phase.Set_n_user(n_user); + temp_gas_phase.Set_n_user_end(n_user); + snprintf(token, sizeof(token), "Gas phase after simulation %d.", simulation); + temp_gas_phase.Set_description(token); + temp_gas_phase.Set_new_def(false); + temp_gas_phase.Set_solution_equilibria(false); + temp_gas_phase.Set_n_solution(-99); + /* + * Update amounts + */ + bool PR = false; + if (gas_phase_ptr->Get_v_m() >= 0.01) + PR = true; + for (size_t i = 0; i < temp_gas_phase.Get_gas_comps().size(); i++) { + cxxGasComp *gc_ptr = &(temp_gas_phase.Get_gas_comps()[i]); + int k; + class phase *phase_ptr = + phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE); + assert(phase_ptr); + if (PR) { + gc_ptr->Set_moles(phase_ptr->moles_x); + gc_ptr->Set_p(phase_ptr->p_soln_x); + gc_ptr->Set_phi(phase_ptr->pr_phi); + gc_ptr->Set_f(phase_ptr->p_soln_x * phase_ptr->pr_phi); + } else { + gc_ptr->Set_moles(phase_ptr->moles_x); + gc_ptr->Set_p(phase_ptr->p_soln_x); + gc_ptr->Set_phi(1.0); + gc_ptr->Set_f(phase_ptr->p_soln_x); + } + } + Rxn_gas_phase_map[n_user] = temp_gas_phase; - use.Set_gas_phase_ptr(NULL); - return (OK); + use.Set_gas_phase_ptr(NULL); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -xss_assemblage_save(int n_user) +int Phreeqc::xss_assemblage_save(int n_user) /* ---------------------------------------------------------------------- */ { -/* - * Save ss_assemblage composition into structure ss_assemblage with user - * number n_user. - */ - cxxSSassemblage temp_ss_assemblage(this->phrq_io); + /* + * Save ss_assemblage composition into structure ss_assemblage with user + * number n_user. + */ + cxxSSassemblage temp_ss_assemblage(this->phrq_io); - if (use.Get_ss_assemblage_ptr() == NULL) - return (OK); -/* - * Set ss_assemblage - */ - temp_ss_assemblage.Set_n_user(n_user); - temp_ss_assemblage.Set_n_user_end(n_user); - std::ostringstream msg; - msg << "Solid solution assemblage after simulation " << simulation; - temp_ss_assemblage.Set_description(msg.str().c_str()); - temp_ss_assemblage.Set_new_def(false); - temp_ss_assemblage.Set_SSs(use.Get_ss_assemblage_ptr()->Get_SSs()); + if (use.Get_ss_assemblage_ptr() == NULL) + return (OK); + /* + * Set ss_assemblage + */ + temp_ss_assemblage.Set_n_user(n_user); + temp_ss_assemblage.Set_n_user_end(n_user); + std::ostringstream msg; + msg << "Solid solution assemblage after simulation " << simulation; + temp_ss_assemblage.Set_description(msg.str().c_str()); + temp_ss_assemblage.Set_new_def(false); + temp_ss_assemblage.Set_SSs(use.Get_ss_assemblage_ptr()->Get_SSs()); - std::vector ss_ptrs = temp_ss_assemblage.Vectorize(); - for (size_t i = 0; i < ss_ptrs.size(); i++) - { - cxxSS *ss_ptr = ss_ptrs[i]; - /* set initial moles for quick setup */ - for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); - comp_ptr->Set_initial_moles(comp_ptr->Get_moles()); - } - } -/* - * Finish up - */ - Rxn_ss_assemblage_map[n_user] = temp_ss_assemblage; + std::vector ss_ptrs = temp_ss_assemblage.Vectorize(); + for (size_t i = 0; i < ss_ptrs.size(); i++) { + cxxSS *ss_ptr = ss_ptrs[i]; + /* set initial moles for quick setup */ + for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); + comp_ptr->Set_initial_moles(comp_ptr->Get_moles()); + } + } + /* + * Finish up + */ + Rxn_ss_assemblage_map[n_user] = temp_ss_assemblage; - use.Set_ss_assemblage_ptr(NULL); - return (OK); + use.Set_ss_assemblage_ptr(NULL); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -xpp_assemblage_save(int n_user) +int Phreeqc::xpp_assemblage_save(int n_user) /* ---------------------------------------------------------------------- */ { -/* - * Save pure_phase assemblage into instance of cxxPPassemblage with user - * number n_user. - */ - std::string token; - cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); - if (use.Get_pp_assemblage_ptr() == NULL) - return (OK); + /* + * Save pure_phase assemblage into instance of cxxPPassemblage with user + * number n_user. + */ + std::string token; + cxxPPassemblage *pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); + if (use.Get_pp_assemblage_ptr() == NULL) + return (OK); - cxxPPassemblage temp_pp_assemblage(*pp_assemblage_ptr); + cxxPPassemblage temp_pp_assemblage(*pp_assemblage_ptr); - temp_pp_assemblage.Set_n_user(n_user); - temp_pp_assemblage.Set_n_user_end(n_user); - std::ostringstream desc; - desc << "Pure-phase assemblage after simulation " << simulation << "."; - temp_pp_assemblage.Set_description(desc.str().c_str()); - temp_pp_assemblage.Set_new_def(false); -/* - * Update amounts - */ - for (int j = 0; j < count_unknowns; j++) - { - if (x[j]->type != PP) - continue; - cxxPPassemblageComp *comp = temp_pp_assemblage.Find(x[j]->pp_assemblage_comp_name); - comp->Set_moles(x[j]->moles); - comp->Set_delta(0.0); - } -/* - * Finish up - */ + temp_pp_assemblage.Set_n_user(n_user); + temp_pp_assemblage.Set_n_user_end(n_user); + std::ostringstream desc; + desc << "Pure-phase assemblage after simulation " << simulation << "."; + temp_pp_assemblage.Set_description(desc.str().c_str()); + temp_pp_assemblage.Set_new_def(false); + /* + * Update amounts + */ + for (int j = 0; j < count_unknowns; j++) { + if (x[j]->type != PP) + continue; + cxxPPassemblageComp *comp = + temp_pp_assemblage.Find(x[j]->pp_assemblage_comp_name); + comp->Set_moles(x[j]->moles); + comp->Set_delta(0.0); + } + /* + * Finish up + */ - Rxn_pp_assemblage_map[n_user] = temp_pp_assemblage; - use.Set_pp_assemblage_ptr(NULL); - return (OK); + Rxn_pp_assemblage_map[n_user] = temp_pp_assemblage; + use.Set_pp_assemblage_ptr(NULL); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -xsolution_save(int n_user) +int Phreeqc::xsolution_save(int n_user) /* ---------------------------------------------------------------------- */ { -/* - * Save solution composition into structure solution with user number - * n_user. - * - * input: n_user is user solution number of target - */ - class master *master_i_ptr, *master_ptr; -/* - * Malloc space for solution data - */ - cxxSolution temp_solution; - temp_solution.Set_n_user_both(n_user); - temp_solution.Set_new_def(false); - temp_solution.Set_description(description_x); - temp_solution.Set_tc(tc_x); - temp_solution.Set_patm(patm_x); - temp_solution.Set_potV(potV_x); - temp_solution.Set_ph(ph_x); - temp_solution.Set_pe(solution_pe_x); - temp_solution.Set_mu(mu_x); - temp_solution.Set_ah2o(ah2o_x); - // the subroutine is called at the start of a new simulation, and the following 2 go wrong since s_x is not updated - temp_solution.Set_density(density_x); - temp_solution.Set_viscosity(viscos); - temp_solution.Set_total_h(total_h_x); - temp_solution.Set_total_o(total_o_x); - temp_solution.Set_cb(cb_x); /* cb_x does not include surface charge after sum_species */ - /* does include surface charge after step */ - temp_solution.Set_mass_water(mass_water_aq_x); - temp_solution.Set_total_alkalinity(total_alkalinity); - temp_solution.Set_soln_vol(this->calc_solution_volume()); -/* - * Copy pe data - */ - /* - * Add in minor isotopes if initial solution calculation - */ - if (initial_solution_isotopes == TRUE) - { - for (int i = 0; i < (int)master_isotope.size(); i++) - { - if (master_isotope[i]->moles > 0) - { - master_i_ptr = master_bsearch(master_isotope[i]->name); - master_ptr = master_isotope[i]->elt->master; - if (master_isotope[i]->minor_isotope == TRUE) - { - master_i_ptr->total = master_isotope[i]->moles; - if (master_ptr->total > 0) - { - master_i_ptr->s->la = - master_ptr->s->la + - log10(master_i_ptr->total / master_ptr->total); - } - else - { - master_i_ptr->s->la = master_ptr->s->la; - } - } - else if (master_isotope[i]->minor_isotope == FALSE - && master_ptr->s != s_hplus - && master_ptr->s != s_h2o) - { - if (master_ptr->s->secondary != NULL) - { - master_ptr->s->secondary->total = - master_isotope[i]->moles; - } - else - { - master_ptr->s->primary->total = - master_isotope[i]->moles; - } - } - } - } - } -/* - * Copy totals data - */ - for (int i = 0; i < (int)master.size(); i++) - { - if (master[i]->s->type == EX || - master[i]->s->type == SURF || master[i]->s->type == SURF_PSI) - continue; - if (master[i]->s == s_hplus) - continue; - if (master[i]->s == s_h2o) - continue; -/* - * Save list of log activities - */ - if (master[i]->in != FALSE) - { - temp_solution.Get_master_activity()[master[i]->elt->name] = master[i]->s->la; - } - if (master[i]->total <= MIN_TOTAL) - { - master[i]->total = 0.0; - master[i]->total_primary = 0.0; - continue; - } -/* - * Save list of concentrations - */ - temp_solution.Get_totals()[master[i]->elt->name] = master[i]->total; - } - if (pitzer_model == TRUE || sit_model == TRUE) - { - for (int j = 0; j < (int)this->s_x.size(); j++) - { - if (s_x[j]->lg != 0.0) - { - temp_solution.Get_species_gamma()[s_x[j]->name] = s_x[j]->lg; - } - } - } -/* - * Save isotope data - */ - temp_solution.Set_isotopes(isotopes_x); - std::map< std::string, cxxSolutionIsotope >::iterator it; - for (it = temp_solution.Get_isotopes().begin(); it != temp_solution.Get_isotopes().end(); it++) - { - class master *iso_master_ptr = master_bsearch(it->second.Get_elt_name().c_str()); - if (iso_master_ptr != NULL) - { - it->second.Set_total(iso_master_ptr->total); - if (iso_master_ptr == s_hplus->secondary) - { - it->second.Set_total(2 * mass_water_aq_x / gfw_water); - } - if (iso_master_ptr == s_h2o->secondary) - { - it->second.Set_total(mass_water_aq_x / gfw_water); - } - } - else - { - error_string = sformatf("Ignoring failed attempt to interpret %s as an isotope of element %s.", - it->second.Get_isotope_name().c_str(), it->second.Get_elt_name().c_str()); - warning_msg(error_string); - } - } - if (this->save_species) - { - // saves mol/L - temp_solution.Get_species_map().clear(); - for (int i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type <= H2O) - { - temp_solution.Get_species_map()[s_x[i]->number] = s_x[i]->moles / temp_solution.Get_soln_vol(); - } - } - // saves gamma - temp_solution.Get_log_gamma_map().clear(); - for (int i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type <= H2O) - { - temp_solution.Get_log_gamma_map()[s_x[i]->number] = s_x[i]->lg; - } - } - // saves molalities - temp_solution.Get_log_molalities_map().clear(); - for (int i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type <= H2O) - { - temp_solution.Get_log_molalities_map()[s_x[i]->number] = s_x[i]->lm; - } - } - } -/* - * Save solution - */ - Rxn_solution_map[n_user] = temp_solution; - return (OK); + /* + * Save solution composition into structure solution with user number + * n_user. + * + * input: n_user is user solution number of target + */ + class master *master_i_ptr, *master_ptr; + /* + * Malloc space for solution data + */ + cxxSolution temp_solution; + temp_solution.Set_n_user_both(n_user); + temp_solution.Set_new_def(false); + temp_solution.Set_description(description_x); + temp_solution.Set_tc(tc_x); + temp_solution.Set_patm(patm_x); + temp_solution.Set_potV(potV_x); + temp_solution.Set_ph(ph_x); + temp_solution.Set_pe(solution_pe_x); + temp_solution.Set_mu(mu_x); + temp_solution.Set_ah2o(ah2o_x); + // the subroutine is called at the start of a new simulation, and the + // following 2 go wrong since s_x is not updated + temp_solution.Set_density(density_x); + temp_solution.Set_viscosity(viscos); + temp_solution.Set_viscos_0(viscos_0); + temp_solution.Set_total_h(total_h_x); + temp_solution.Set_total_o(total_o_x); + temp_solution.Set_cb( + cb_x); /* cb_x does not include surface charge after sum_species */ + /* does include surface charge after step */ + temp_solution.Set_mass_water(mass_water_aq_x); + temp_solution.Set_total_alkalinity(total_alkalinity); + temp_solution.Set_soln_vol(this->calc_solution_volume()); + /* + * Copy pe data + */ + /* + * Add in minor isotopes if initial solution calculation + */ + if (initial_solution_isotopes == TRUE) { + for (int i = 0; i < (int)master_isotope.size(); i++) { + if (master_isotope[i]->moles > 0) { + master_i_ptr = master_bsearch(master_isotope[i]->name); + master_ptr = master_isotope[i]->elt->master; + if (master_isotope[i]->minor_isotope == TRUE) { + master_i_ptr->total = master_isotope[i]->moles; + if (master_ptr->total > 0) { + master_i_ptr->s->la = + master_ptr->s->la + + log10(master_i_ptr->total / master_ptr->total); + } else { + master_i_ptr->s->la = master_ptr->s->la; + } + } else if (master_isotope[i]->minor_isotope == FALSE && + master_ptr->s != s_hplus && master_ptr->s != s_h2o) { + if (master_ptr->s->secondary != NULL) { + master_ptr->s->secondary->total = master_isotope[i]->moles; + } else { + master_ptr->s->primary->total = master_isotope[i]->moles; + } + } + } + } + } + /* + * Copy totals data + */ + for (int i = 0; i < (int)master.size(); i++) { + if (master[i]->s->type == EX || master[i]->s->type == SURF || + master[i]->s->type == SURF_PSI) + continue; + if (master[i]->s == s_hplus) + continue; + if (master[i]->s == s_h2o) + continue; + /* + * Save list of log activities + */ + if (master[i]->in != FALSE) { + temp_solution.Get_master_activity()[master[i]->elt->name] = + master[i]->s->la; + } + if (master[i]->total <= MIN_TOTAL) { + master[i]->total = 0.0; + master[i]->total_primary = 0.0; + continue; + } + /* + * Save list of concentrations + */ + temp_solution.Get_totals()[master[i]->elt->name] = master[i]->total; + } + if (pitzer_model == TRUE || sit_model == TRUE) { + for (int j = 0; j < (int)this->s_x.size(); j++) { + if (s_x[j]->lg != 0.0) { + temp_solution.Get_species_gamma()[s_x[j]->name] = s_x[j]->lg; + } + } + } + /* + * Save isotope data + */ + temp_solution.Set_isotopes(isotopes_x); + std::map::iterator it; + for (it = temp_solution.Get_isotopes().begin(); + it != temp_solution.Get_isotopes().end(); it++) { + class master *iso_master_ptr = + master_bsearch(it->second.Get_elt_name().c_str()); + if (iso_master_ptr != NULL) { + it->second.Set_total(iso_master_ptr->total); + if (iso_master_ptr == s_hplus->secondary) { + it->second.Set_total(2 * mass_water_aq_x / gfw_water); + } + if (iso_master_ptr == s_h2o->secondary) { + it->second.Set_total(mass_water_aq_x / gfw_water); + } + } else { + error_string = sformatf("Ignoring failed attempt to interpret %s as an " + "isotope of element %s.", + it->second.Get_isotope_name().c_str(), + it->second.Get_elt_name().c_str()); + warning_msg(error_string); + } + } + if (this->save_species) { + // saves mol/L + temp_solution.Get_species_map().clear(); + for (int i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type <= H2O) { + temp_solution.Get_species_map()[s_x[i]->number] = + s_x[i]->moles / temp_solution.Get_soln_vol(); + } + } + // saves gamma + temp_solution.Get_log_gamma_map().clear(); + for (int i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type <= H2O) { + temp_solution.Get_log_gamma_map()[s_x[i]->number] = s_x[i]->lg; + } + } + // saves molalities + temp_solution.Get_log_molalities_map().clear(); + for (int i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type <= H2O) { + temp_solution.Get_log_molalities_map()[s_x[i]->number] = s_x[i]->lm; + } + } + } + /* + * Save solution + */ + Rxn_solution_map[n_user] = temp_solution; + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -xsurface_save(int n_user) +int Phreeqc::xsurface_save(int n_user) /* ---------------------------------------------------------------------- */ { -/* - * Save surface data into structure surface with user - * number n_user. - */ - LDBLE charge; - if (use.Get_surface_ptr() == NULL) - return (OK); -/* - * Store data for structure surface - */ - cxxSurface temp_surface = *use.Get_surface_ptr(); - temp_surface.Set_n_user(n_user); - temp_surface.Set_n_user_end(n_user); - temp_surface.Set_new_def(false); - temp_surface.Set_dl_type(dl_type_x); - temp_surface.Set_solution_equilibria(false); - temp_surface.Set_n_solution(-999); + /* + * Save surface data into structure surface with user + * number n_user. + */ + LDBLE charge; + if (use.Get_surface_ptr() == NULL) + return (OK); + /* + * Store data for structure surface + */ + cxxSurface temp_surface = *use.Get_surface_ptr(); + temp_surface.Set_n_user(n_user); + temp_surface.Set_n_user_end(n_user); + temp_surface.Set_new_def(false); + // temp_surface.Set_dl_type(dl_type_x); + temp_surface.Set_dl_type(use.Get_surface_ptr()->Get_dl_type()); + temp_surface.Set_solution_equilibria(false); + temp_surface.Set_n_solution(-999); - if (temp_surface.Get_type() == cxxSurface::NO_EDL) - { - temp_surface.Get_surface_charges().clear(); - } -/* - * Write surface_comp structure for each surf component into comps_ptr - */ - /* - * Initial entry of surface sites is random - * Charge balance numbering follows the initial entry - * Surface sites are then sorted alphabetically - * Now when we save, the site order differs from the charge order - * last_charge sets up logic to renumber charge balance equations. - */ - for (int i = 0; i < count_unknowns; i++) - { - if (x[i]->type == SURFACE) - { - cxxSurfaceComp *comp_ptr = temp_surface.Find_comp(x[i]->surface_comp); - if (comp_ptr == NULL) - continue; // appt in transport with different mobile and stagnant surfaces - assert(comp_ptr); - comp_ptr->Set_la(x[i]->master[0]->s->la); - comp_ptr->Set_moles(0.); -/* - * Save element concentrations on surface - */ - count_elts = 0; - paren_count = 0; - charge = 0.0; - for (int j = 0; j < (int)species_list.size(); j++) - { - if (species_list[j].master_s == x[i]->master[0]->s) - { - add_elt_list(species_list[j].s->next_elt, - species_list[j].s->moles); - //add_elt_list_multi_surf(species_list[j].s->next_elt, - // species_list[j].s->moles, x[i]->master[0]->elt); - charge += species_list[j].s->moles * species_list[j].s->z; - } - } - { - cxxNameDouble nd = elt_list_NameDouble(); - comp_ptr->Set_totals(nd); - } - comp_ptr->Set_charge_balance(charge); - } - else if (x[i]->type == SURFACE_CB && (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)) - { - cxxSurfaceCharge *charge_ptr = temp_surface.Find_charge(x[i]->surface_charge); - if (charge_ptr == NULL) - continue; // appt in transport with different mobile and stagnant surfaces - assert(charge_ptr); - charge_ptr->Set_charge_balance(x[i]->f); - charge_ptr->Set_la_psi(x[i]->master[0]->s->la); -/* - * Store moles from diffuse_layer - */ - if (dl_type_x != cxxSurface::NO_DL) - { - sum_diffuse_layer(charge_ptr); - cxxNameDouble nd = elt_list_NameDouble(); - charge_ptr->Set_diffuse_layer_totals(nd); - } - } - else if (x[i]->type == SURFACE_CB - && use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) - { - cxxSurfaceCharge *charge_ptr = temp_surface.Find_charge(x[i]->surface_charge); - assert(charge_ptr); - if (dl_type_x != cxxSurface::NO_DL) - { - charge_ptr->Set_charge_balance( - (charge_ptr->Get_sigma0() + - charge_ptr->Get_sigma1() + - charge_ptr->Get_sigma2() + - charge_ptr->Get_sigmaddl()) - * (charge_ptr->Get_specific_area() * - charge_ptr->Get_grams()) / F_C_MOL); - } - else - { - charge_ptr->Set_charge_balance( - (charge_ptr->Get_sigma0() + - charge_ptr->Get_sigma1() + - charge_ptr->Get_sigma2()) - * (charge_ptr->Get_specific_area() * - charge_ptr->Get_grams()) / F_C_MOL); - } - charge_ptr->Set_la_psi(x[i]->master[0]->s->la); -/* - * Store moles from diffuse_layer - */ - if (dl_type_x != cxxSurface::NO_DL) - { - sum_diffuse_layer(charge_ptr); - cxxNameDouble nd = elt_list_NameDouble(); - charge_ptr->Set_diffuse_layer_totals(nd); - } - } - } - if (!(dl_type_x == cxxSurface::NO_DL)) - { - cxxSurface *surface_ptr = &temp_surface; - for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++) - { - cxxSurfaceCharge & charge_ref = surface_ptr->Get_surface_charges()[i]; - double mass_water_surface = charge_ref.Get_mass_water(); - for (int j = 0; j < (int)this->s_x.size(); j++) - { - if (s_x[j]->type > H2O) - continue; - double molality = under(s_x[j]->lm); - double moles_excess = mass_water_aq_x * molality * charge_ref.Get_g_map()[s_x[j]->z].Get_g(); - double moles_surface = mass_water_surface * molality + moles_excess; - charge_ref.Get_dl_species_map()[s_x[j]->number] = moles_surface/mass_water_surface; - double g = charge_ref.Get_g_map()[s_x[j]->z].Get_g(); - //double moles_excess = mass_water_aq_x * molality * (g * s_x[j]->erm_ddl + - // mass_water_surface / - // mass_water_aq_x * (s_x[j]->erm_ddl - 1)); + if (temp_surface.Get_type() == cxxSurface::NO_EDL) { + temp_surface.Get_surface_charges().clear(); + } + /* + * Write surface_comp structure for each surf component into comps_ptr + */ + /* + * Initial entry of surface sites is random + * Charge balance numbering follows the initial entry + * Surface sites are then sorted alphabetically + * Now when we save, the site order differs from the charge order + * last_charge sets up logic to renumber charge balance equations. + */ + for (int i = 0; i < count_unknowns; i++) { + if (x[i]->type == SURFACE) { + cxxSurfaceComp *comp_ptr = temp_surface.Find_comp(x[i]->surface_comp); + if (comp_ptr == NULL) + continue; // appt in transport with different mobile and stagnant + // surfaces + assert(comp_ptr); + comp_ptr->Set_la(x[i]->master[0]->s->la); + comp_ptr->Set_moles(0.); + /* + * Save element concentrations on surface + */ + count_elts = 0; + paren_count = 0; + charge = 0.0; + for (int j = 0; j < (int)species_list.size(); j++) { + if (species_list[j].master_s == x[i]->master[0]->s) { + add_elt_list(species_list[j].s->next_elt, species_list[j].s->moles); + // add_elt_list_multi_surf(species_list[j].s->next_elt, + // species_list[j].s->moles, + //x[i]->master[0]->elt); + charge += species_list[j].s->moles * species_list[j].s->z; + } + } + { + cxxNameDouble nd = elt_list_NameDouble(); + comp_ptr->Set_totals(nd); + } + comp_ptr->Set_charge_balance(charge); + } else if (x[i]->type == SURFACE_CB && + (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || + use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)) { + cxxSurfaceCharge *charge_ptr = + temp_surface.Find_charge(x[i]->surface_charge); + if (charge_ptr == NULL) + continue; // appt in transport with different mobile and stagnant + // surfaces + assert(charge_ptr); + charge_ptr->Set_charge_balance(x[i]->f); + charge_ptr->Set_la_psi(x[i]->master[0]->s->la); + /* + * Store moles from diffuse_layer + */ + if (dl_type_x != cxxSurface::NO_DL) { + sum_diffuse_layer(charge_ptr); + cxxNameDouble nd = elt_list_NameDouble(); + charge_ptr->Set_diffuse_layer_totals(nd); + } + } else if (x[i]->type == SURFACE_CB && + use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) { + cxxSurfaceCharge *charge_ptr = + temp_surface.Find_charge(x[i]->surface_charge); + assert(charge_ptr); + if (dl_type_x != cxxSurface::NO_DL) { + charge_ptr->Set_charge_balance( + (charge_ptr->Get_sigma0() + charge_ptr->Get_sigma1() + + charge_ptr->Get_sigma2() + charge_ptr->Get_sigmaddl()) * + (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / + F_C_MOL); + } else { + charge_ptr->Set_charge_balance( + (charge_ptr->Get_sigma0() + charge_ptr->Get_sigma1() + + charge_ptr->Get_sigma2()) * + (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / + F_C_MOL); + } + charge_ptr->Set_la_psi(x[i]->master[0]->s->la); + /* + * Store moles from diffuse_layer + */ + if (dl_type_x != cxxSurface::NO_DL) { + sum_diffuse_layer(charge_ptr); + cxxNameDouble nd = elt_list_NameDouble(); + charge_ptr->Set_diffuse_layer_totals(nd); + } + } + } + if (!(dl_type_x == cxxSurface::NO_DL)) { + cxxSurface *surface_ptr = &temp_surface; + for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++) { + cxxSurfaceCharge &charge_ref = surface_ptr->Get_surface_charges()[i]; + double mass_water_surface = charge_ref.Get_mass_water(); + for (int j = 0; j < (int)this->s_x.size(); j++) { + if (s_x[j]->type > H2O) + continue; + double molality = under(s_x[j]->lm); + double moles_excess = mass_water_aq_x * molality * + charge_ref.Get_g_map()[s_x[j]->z].Get_g(); + double moles_surface = mass_water_surface * molality + moles_excess; + charge_ref.Get_dl_species_map()[s_x[j]->number] = + moles_surface / mass_water_surface; + double g = charge_ref.Get_g_map()[s_x[j]->z].Get_g(); + // double moles_excess = mass_water_aq_x * molality * (g * + // s_x[j]->erm_ddl + mass_water_surface / mass_water_aq_x * + //(s_x[j]->erm_ddl - 1)); - //LDBLE g = charge_ptr->Get_g_map()[s_x[j]->z].Get_g(); - if (s_x[j]->erm_ddl != 1) - { - LDBLE ratio_aq = mass_water_surface / mass_water_aq_x; - LDBLE g2 = g / ratio_aq + 1; - g = ratio_aq * (g2 * s_x[j]->erm_ddl - 1); - } - moles_excess = mass_water_aq_x * molality * g; - double c = (mass_water_surface * molality + moles_excess) / mass_water_surface; - charge_ref.Get_dl_species_map()[s_x[j]->number] = c; - } - //charge_ref.Get_dl_species_map()[s_h2o->number] = 0.0; - charge_ref.Get_dl_species_map()[s_h2o->number] = 1.0/gfw_water; - } - } + // LDBLE g = charge_ptr->Get_g_map()[s_x[j]->z].Get_g(); + if (s_x[j]->erm_ddl != 1) { + LDBLE ratio_aq = mass_water_surface / mass_water_aq_x; + LDBLE g2 = g / ratio_aq + 1; + g = ratio_aq * (g2 * s_x[j]->erm_ddl - 1); + } + moles_excess = mass_water_aq_x * molality * g; + double c = + (mass_water_surface * molality + moles_excess) / mass_water_surface; + charge_ref.Get_dl_species_map()[s_x[j]->number] = c; + } + // charge_ref.Get_dl_species_map()[s_h2o->number] = 0.0; + charge_ref.Get_dl_species_map()[s_h2o->number] = 1.0 / gfw_water; + } + } -/* - * Finish up - */ - Rxn_surface_map[n_user] = temp_surface; - use.Set_surface_ptr(NULL); - return (OK); + /* + * Finish up + */ + Rxn_surface_map[n_user] = temp_surface; + use.Set_surface_ptr(NULL); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -copy_use(int i) +int Phreeqc::copy_use(int i) /* ---------------------------------------------------------------------- */ { -/* - * Find mixture - */ - if (use.Get_mix_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_mix_map, use.Get_n_mix_user(), i); - } -/* - * Find solution - */ - if (use.Get_solution_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_solution_map, use.Get_n_solution_user(), i); - } -/* - * Always save solution to i, mixing or not - */ - save.solution = TRUE; - save.n_solution_user = i; - save.n_solution_user_end = i; -/* - * Find pure phase assemblage - */ - if (use.Get_pp_assemblage_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user(), i); - save.pp_assemblage = TRUE; - save.n_pp_assemblage_user = i; - save.n_pp_assemblage_user_end = i; - } - else - { - save.pp_assemblage = FALSE; - } -/* - * Find irrev reaction - */ - if (use.Get_reaction_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_reaction_map, use.Get_n_reaction_user(), i); - save.reaction = TRUE; - save.n_reaction_user = i; - save.n_reaction_user_end = i; - } - else - { - save.reaction = FALSE; - } -/* - * Find exchange - */ - if (use.Get_exchange_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_exchange_map, use.Get_n_exchange_user(), i); - save.exchange = TRUE; - save.n_exchange_user = i; - save.n_exchange_user_end = i; - } - else - { - save.exchange = FALSE; - } -/* - * Find kinetics - */ - if (use.Get_kinetics_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_kinetics_map, use.Get_n_kinetics_user(), i); - save.kinetics = TRUE; - save.n_kinetics_user = i; - save.n_kinetics_user_end = i; - } - else - { - save.kinetics = FALSE; - } -/* - * Find surface - */ - dl_type_x = cxxSurface::NO_DL; - if (use.Get_surface_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_surface_map, use.Get_n_surface_user(), i); - save.surface = TRUE; - save.n_surface_user = i; - save.n_surface_user_end = i; - } - else - { - save.surface = FALSE; - } -/* - * Find temperature - */ - if (use.Get_temperature_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_temperature_map, use.Get_n_temperature_user(), i); - } -/* - * Find pressure - */ - if (use.Get_pressure_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_pressure_map, use.Get_n_pressure_user(), i); - } -/* - * Find gas - */ - if (use.Get_gas_phase_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_gas_phase_map, use.Get_n_gas_phase_user(), i); - save.gas_phase = TRUE; - save.n_gas_phase_user = i; - save.n_gas_phase_user_end = i; - } - else - { - save.gas_phase = FALSE; - } -/* - * Find solid solution - */ - if (use.Get_ss_assemblage_in() == TRUE) - { - Utilities::Rxn_copy(Rxn_ss_assemblage_map, use.Get_n_ss_assemblage_user(), i); - save.ss_assemblage = TRUE; - save.n_ss_assemblage_user = i; - save.n_ss_assemblage_user_end = i; - } - else - { - save.ss_assemblage = FALSE; - } - return (OK); + /* + * Find mixture + */ + if (use.Get_mix_in() == TRUE) { + Utilities::Rxn_copy(Rxn_mix_map, use.Get_n_mix_user(), i); + } + /* + * Find solution + */ + if (use.Get_solution_in() == TRUE) { + Utilities::Rxn_copy(Rxn_solution_map, use.Get_n_solution_user(), i); + } + /* + * Always save solution to i, mixing or not + */ + save.solution = TRUE; + save.n_solution_user = i; + save.n_solution_user_end = i; + /* + * Find pure phase assemblage + */ + if (use.Get_pp_assemblage_in() == TRUE) { + Utilities::Rxn_copy(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user(), + i); + save.pp_assemblage = TRUE; + save.n_pp_assemblage_user = i; + save.n_pp_assemblage_user_end = i; + } else { + save.pp_assemblage = FALSE; + } + /* + * Find irrev reaction + */ + if (use.Get_reaction_in() == TRUE) { + Utilities::Rxn_copy(Rxn_reaction_map, use.Get_n_reaction_user(), i); + save.reaction = TRUE; + save.n_reaction_user = i; + save.n_reaction_user_end = i; + } else { + save.reaction = FALSE; + } + /* + * Find exchange + */ + if (use.Get_exchange_in() == TRUE) { + Utilities::Rxn_copy(Rxn_exchange_map, use.Get_n_exchange_user(), i); + save.exchange = TRUE; + save.n_exchange_user = i; + save.n_exchange_user_end = i; + } else { + save.exchange = FALSE; + } + /* + * Find kinetics + */ + if (use.Get_kinetics_in() == TRUE) { + Utilities::Rxn_copy(Rxn_kinetics_map, use.Get_n_kinetics_user(), i); + save.kinetics = TRUE; + save.n_kinetics_user = i; + save.n_kinetics_user_end = i; + } else { + save.kinetics = FALSE; + } + /* + * Find surface + */ + dl_type_x = cxxSurface::NO_DL; + if (use.Get_surface_in() == TRUE) { + Utilities::Rxn_copy(Rxn_surface_map, use.Get_n_surface_user(), i); + save.surface = TRUE; + save.n_surface_user = i; + save.n_surface_user_end = i; + } else { + save.surface = FALSE; + } + /* + * Find temperature + */ + if (use.Get_temperature_in() == TRUE) { + Utilities::Rxn_copy(Rxn_temperature_map, use.Get_n_temperature_user(), i); + } + /* + * Find pressure + */ + if (use.Get_pressure_in() == TRUE) { + Utilities::Rxn_copy(Rxn_pressure_map, use.Get_n_pressure_user(), i); + } + /* + * Find gas + */ + if (use.Get_gas_phase_in() == TRUE) { + Utilities::Rxn_copy(Rxn_gas_phase_map, use.Get_n_gas_phase_user(), i); + save.gas_phase = TRUE; + save.n_gas_phase_user = i; + save.n_gas_phase_user_end = i; + } else { + save.gas_phase = FALSE; + } + /* + * Find solid solution + */ + if (use.Get_ss_assemblage_in() == TRUE) { + Utilities::Rxn_copy(Rxn_ss_assemblage_map, use.Get_n_ss_assemblage_user(), + i); + save.ss_assemblage = TRUE; + save.n_ss_assemblage_user = i; + save.n_ss_assemblage_user_end = i; + } else { + save.ss_assemblage = FALSE; + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -step_save_exch(int n_user) +int Phreeqc::step_save_exch(int n_user) /* ---------------------------------------------------------------------- */ { -/* - * Save exchange composition - * - * input: n_user is user exchange number of target - */ + /* + * Save exchange composition + * + * input: n_user is user exchange number of target + */ - if (use.Get_exchange_ptr() == NULL) - return (OK); + if (use.Get_exchange_ptr() == NULL) + return (OK); - cxxExchange *temp_ptr = Utilities::Rxn_find(Rxn_exchange_map, use.Get_n_exchange_user()); - assert(temp_ptr); + cxxExchange *temp_ptr = + Utilities::Rxn_find(Rxn_exchange_map, use.Get_n_exchange_user()); + assert(temp_ptr); - // Set all totals to 0.0 - cxxExchange temp_exchange = *temp_ptr; - { - for (size_t i = 0; i < temp_exchange.Get_exchange_comps().size(); i++) - { - temp_exchange.Get_exchange_comps()[i].Get_totals().multiply(0.0); - } - } + // Set all totals to 0.0 + cxxExchange temp_exchange = *temp_ptr; + { + for (size_t i = 0; i < temp_exchange.Get_exchange_comps().size(); i++) { + temp_exchange.Get_exchange_comps()[i].Get_totals().multiply(0.0); + } + } - // Set exchange total in one component - for (int i = 0; i < (int)master.size(); i++) - { - if (master[i]->s->type != EX) - continue; - std::string e(master[i]->elt->name); - for (size_t j = 0; j < temp_exchange.Get_exchange_comps().size(); j++) - { - cxxNameDouble *nd = &(temp_exchange.Get_exchange_comps()[j].Get_totals()); - cxxNameDouble::iterator nd_it = nd->find(e); - if (nd_it != nd->end()) - { - LDBLE coef; - if (master[i]->total <= MIN_TOTAL) - { - coef = MIN_TOTAL; - } - else - { - coef = master[i]->total; - } - nd->insert(nd_it->first.c_str(), coef); - break; - } - } - } + // Set exchange total in one component + for (int i = 0; i < (int)master.size(); i++) { + if (master[i]->s->type != EX) + continue; + std::string e(master[i]->elt->name); + for (size_t j = 0; j < temp_exchange.Get_exchange_comps().size(); j++) { + cxxNameDouble *nd = &(temp_exchange.Get_exchange_comps()[j].Get_totals()); + cxxNameDouble::iterator nd_it = nd->find(e); + if (nd_it != nd->end()) { + LDBLE coef; + if (master[i]->total <= MIN_TOTAL) { + coef = MIN_TOTAL; + } else { + coef = master[i]->total; + } + nd->insert(nd_it->first.c_str(), coef); + break; + } + } + } - Rxn_exchange_map[n_user] = temp_exchange; - return (OK); + Rxn_exchange_map[n_user] = temp_exchange; + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -step_save_surf(int n_user) +int Phreeqc::step_save_surf(int n_user) /* ---------------------------------------------------------------------- */ { - /* - * Save surface for intermediate calculation - * Amt of surface may have changed due to reaction or surface related - * to kinetic reactant. - * - * input: n_user is user solution number of target - */ - if (use.Get_surface_ptr() == NULL) - return (OK); - Utilities::Rxn_copy(Rxn_surface_map, use.Get_surface_ptr()->Get_n_user(), n_user); - cxxSurface *surface_ptr = Utilities::Rxn_find(Rxn_surface_map, n_user); - for (int i = 0; i < (int)master.size(); i++) - { - if (master[i]->s->type != SURF) - continue; - for (size_t j = 0; j < surface_ptr->Get_surface_comps().size(); j++) - { - cxxSurfaceComp * comp_ptr = &(surface_ptr->Get_surface_comps()[j]); - cxxNameDouble & totals = comp_ptr->Get_totals(); - if (totals.find(master[i]->elt->name) == totals.end()) - { - continue; - } - else - { - LDBLE coef = master[i]->total; - if (master[i]->total <= MIN_TOTAL) - { - coef = MIN_TOTAL; - } - totals[master[i]->elt->name] = coef; - break; - } - } - } - /* - * Update grams - */ - if ((surface_ptr->Get_type() == cxxSurface::DDL || surface_ptr->Get_type() == cxxSurface::CCM || surface_ptr->Get_type() == cxxSurface::CD_MUSIC) - && surface_ptr->Get_related_rate() && use.Get_kinetics_ptr() != NULL) - { - for (size_t j = 0; j < surface_ptr->Get_surface_comps().size(); j++) - { - cxxSurfaceComp *surface_comp_ptr = &(surface_ptr->Get_surface_comps()[j]); - if (surface_comp_ptr->Get_rate_name().size() > 0) - { - cxxKinetics *kinetics_ptr = use.Get_kinetics_ptr(); - for (size_t m = 0; m < kinetics_ptr->Get_kinetics_comps().size(); m++) - { - cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[m]); - if (strcmp_nocase - (kinetics_comp_ptr->Get_rate_name().c_str(), - surface_comp_ptr->Get_rate_name().c_str()) != 0) - continue; - cxxSurfaceCharge *charge_ptr = surface_ptr->Find_charge(surface_comp_ptr->Get_charge_name()); - charge_ptr->Set_grams(kinetics_comp_ptr->Get_m()); - break; - } - } - } - } - return (OK); + /* + * Save surface for intermediate calculation + * Amt of surface may have changed due to reaction or surface related + * to kinetic reactant. + * + * input: n_user is user solution number of target + */ + if (use.Get_surface_ptr() == NULL) + return (OK); + Utilities::Rxn_copy(Rxn_surface_map, use.Get_surface_ptr()->Get_n_user(), + n_user); + cxxSurface *surface_ptr = Utilities::Rxn_find(Rxn_surface_map, n_user); + for (int i = 0; i < (int)master.size(); i++) { + if (master[i]->s->type != SURF) + continue; + for (size_t j = 0; j < surface_ptr->Get_surface_comps().size(); j++) { + cxxSurfaceComp *comp_ptr = &(surface_ptr->Get_surface_comps()[j]); + cxxNameDouble &totals = comp_ptr->Get_totals(); + if (totals.find(master[i]->elt->name) == totals.end()) { + continue; + } else { + LDBLE coef = master[i]->total; + if (master[i]->total <= MIN_TOTAL) { + coef = MIN_TOTAL; + } + totals[master[i]->elt->name] = coef; + break; + } + } + } + /* + * Update grams + */ + if ((surface_ptr->Get_type() == cxxSurface::DDL || + surface_ptr->Get_type() == cxxSurface::CCM || + surface_ptr->Get_type() == cxxSurface::CD_MUSIC) && + surface_ptr->Get_related_rate() && use.Get_kinetics_ptr() != NULL) { + for (size_t j = 0; j < surface_ptr->Get_surface_comps().size(); j++) { + cxxSurfaceComp *surface_comp_ptr = &(surface_ptr->Get_surface_comps()[j]); + if (surface_comp_ptr->Get_rate_name().size() > 0) { + cxxKinetics *kinetics_ptr = use.Get_kinetics_ptr(); + for (size_t m = 0; m < kinetics_ptr->Get_kinetics_comps().size(); m++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[m]); + if (strcmp_nocase(kinetics_comp_ptr->Get_rate_name().c_str(), + surface_comp_ptr->Get_rate_name().c_str()) != 0) + continue; + cxxSurfaceCharge *charge_ptr = + surface_ptr->Find_charge(surface_comp_ptr->Get_charge_name()); + charge_ptr->Set_grams(kinetics_comp_ptr->Get_m()); + break; + } + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -copy_entities(void) +int Phreeqc::copy_entities(void) /* ---------------------------------------------------------------------- */ { - int return_value; - return_value = OK; - for (size_t j = 0; j < copy_solution.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_solution_map, copy_solution.n_user[j]) != NULL) - { - for (size_t i = copy_solution.start[j]; i <= copy_solution.end[j]; i++) - { - if (i == copy_solution.n_user[j]) - continue; - Utilities::Rxn_copy(Rxn_solution_map, copy_solution.n_user[j], (int)i); - } - } - } - copier_clear(©_solution); + int return_value; + return_value = OK; + for (size_t j = 0; j < copy_solution.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_solution_map, copy_solution.n_user[j]) != + NULL) { + for (size_t i = copy_solution.start[j]; i <= copy_solution.end[j]; i++) { + if (i == copy_solution.n_user[j]) + continue; + Utilities::Rxn_copy(Rxn_solution_map, copy_solution.n_user[j], (int)i); + } + } + } + copier_clear(©_solution); - for (size_t j = 0; j < copy_pp_assemblage.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_pp_assemblage_map, copy_pp_assemblage.n_user[j]) != NULL) - { - for (size_t i = copy_pp_assemblage.start[j]; i <= copy_pp_assemblage.end[j]; i++) - { - if (i == copy_pp_assemblage.n_user[j]) - continue; - Utilities::Rxn_copy(Rxn_pp_assemblage_map, copy_pp_assemblage.n_user[j], (int)i); - } - } - } - copier_clear(©_pp_assemblage); + for (size_t j = 0; j < copy_pp_assemblage.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_pp_assemblage_map, + copy_pp_assemblage.n_user[j]) != NULL) { + for (size_t i = copy_pp_assemblage.start[j]; + i <= copy_pp_assemblage.end[j]; i++) { + if (i == copy_pp_assemblage.n_user[j]) + continue; + Utilities::Rxn_copy(Rxn_pp_assemblage_map, copy_pp_assemblage.n_user[j], + (int)i); + } + } + } + copier_clear(©_pp_assemblage); - for (size_t j = 0; j < copy_reaction.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_reaction_map, copy_reaction.n_user[j]) != NULL) - { - for (size_t i = copy_reaction.start[j]; i <= copy_reaction.end[j]; i++) - { - if (i == copy_reaction.n_user[j]) - continue; - Utilities::Rxn_copy(Rxn_reaction_map, copy_reaction.n_user[j], (int)i); - } - } - } - copier_clear(©_reaction); + for (size_t j = 0; j < copy_reaction.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_reaction_map, copy_reaction.n_user[j]) != + NULL) { + for (size_t i = copy_reaction.start[j]; i <= copy_reaction.end[j]; i++) { + if (i == copy_reaction.n_user[j]) + continue; + Utilities::Rxn_copy(Rxn_reaction_map, copy_reaction.n_user[j], (int)i); + } + } + } + copier_clear(©_reaction); - for (size_t j = 0; j < copy_mix.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_mix_map, copy_mix.n_user[j]) != NULL) - { - for (size_t i = copy_mix.start[j]; i <= copy_mix.end[j]; i++) - { - if (i != copy_mix.n_user[j]) - { - Utilities::Rxn_copy(Rxn_mix_map, copy_mix.n_user[j], (int)i); - } - } - } - } - copier_clear(©_mix); + for (size_t j = 0; j < copy_mix.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_mix_map, copy_mix.n_user[j]) != NULL) { + for (size_t i = copy_mix.start[j]; i <= copy_mix.end[j]; i++) { + if (i != copy_mix.n_user[j]) { + Utilities::Rxn_copy(Rxn_mix_map, copy_mix.n_user[j], (int)i); + } + } + } + } + copier_clear(©_mix); - for (size_t j = 0; j < copy_exchange.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_exchange_map, copy_exchange.n_user[j]) != NULL) - { - for (size_t i = copy_exchange.start[j]; i <= copy_exchange.end[j]; i++) - { - if (i == copy_exchange.n_user[j]) continue; - Utilities::Rxn_copy(Rxn_exchange_map, copy_exchange.n_user[j], (int)i); - } - } - } - copier_clear(©_exchange); + for (size_t j = 0; j < copy_exchange.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_exchange_map, copy_exchange.n_user[j]) != + NULL) { + for (size_t i = copy_exchange.start[j]; i <= copy_exchange.end[j]; i++) { + if (i == copy_exchange.n_user[j]) + continue; + Utilities::Rxn_copy(Rxn_exchange_map, copy_exchange.n_user[j], (int)i); + } + } + } + copier_clear(©_exchange); - for (size_t j = 0; j < copy_surface.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_surface_map, copy_surface.n_user[j]) != NULL) - { - for (size_t i = copy_surface.start[j]; i <= copy_surface.end[j]; i++) - { - if (i == copy_surface.n_user[j]) - continue; - Utilities::Rxn_copy(Rxn_surface_map, copy_surface.n_user[j], (int)i); - } - } - } - copier_clear(©_surface); + for (size_t j = 0; j < copy_surface.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_surface_map, copy_surface.n_user[j]) != NULL) { + for (size_t i = copy_surface.start[j]; i <= copy_surface.end[j]; i++) { + if (i == copy_surface.n_user[j]) + continue; + Utilities::Rxn_copy(Rxn_surface_map, copy_surface.n_user[j], (int)i); + } + } + } + copier_clear(©_surface); - for (size_t j = 0; j < copy_temperature.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_temperature_map, copy_temperature.n_user[j]) != NULL) - { - for (size_t i = copy_temperature.start[j]; i <= copy_temperature.end[j]; i++) - { - if (i != copy_temperature.n_user[j]) - { - Utilities::Rxn_copy(Rxn_temperature_map, copy_temperature.n_user[j], (int)i); - } - } - } - } - copier_clear(©_temperature); + for (size_t j = 0; j < copy_temperature.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_temperature_map, copy_temperature.n_user[j]) != + NULL) { + for (size_t i = copy_temperature.start[j]; i <= copy_temperature.end[j]; + i++) { + if (i != copy_temperature.n_user[j]) { + Utilities::Rxn_copy(Rxn_temperature_map, copy_temperature.n_user[j], + (int)i); + } + } + } + } + copier_clear(©_temperature); - for (size_t j = 0; j < copy_pressure.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_pressure_map, copy_pressure.n_user[j]) != NULL) - { - for (size_t i = copy_pressure.start[j]; i <= copy_pressure.end[j]; i++) - { - if (i != copy_pressure.n_user[j]) - { - Utilities::Rxn_copy(Rxn_pressure_map, copy_pressure.n_user[j], (int)i); - } - } - } - } - copier_clear(©_pressure); + for (size_t j = 0; j < copy_pressure.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_pressure_map, copy_pressure.n_user[j]) != + NULL) { + for (size_t i = copy_pressure.start[j]; i <= copy_pressure.end[j]; i++) { + if (i != copy_pressure.n_user[j]) { + Utilities::Rxn_copy(Rxn_pressure_map, copy_pressure.n_user[j], + (int)i); + } + } + } + } + copier_clear(©_pressure); - for (size_t j = 0; j < copy_gas_phase.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_gas_phase_map, copy_gas_phase.n_user[j]) != NULL) - { - for (size_t i = copy_gas_phase.start[j]; i <= copy_gas_phase.end[j]; i++) - { - if (i == copy_gas_phase.n_user[j]) - continue; - Utilities::Rxn_copy(Rxn_gas_phase_map, copy_gas_phase.n_user[j], (int)i); - } - } - } - copier_clear(©_gas_phase); + for (size_t j = 0; j < copy_gas_phase.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_gas_phase_map, copy_gas_phase.n_user[j]) != + NULL) { + for (size_t i = copy_gas_phase.start[j]; i <= copy_gas_phase.end[j]; + i++) { + if (i == copy_gas_phase.n_user[j]) + continue; + Utilities::Rxn_copy(Rxn_gas_phase_map, copy_gas_phase.n_user[j], + (int)i); + } + } + } + copier_clear(©_gas_phase); - for (size_t j = 0; j < copy_kinetics.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_kinetics_map, copy_kinetics.n_user[j]) != NULL) - { - for (size_t i = copy_kinetics.start[j]; i <= copy_kinetics.end[j]; i++) - { - if (i == copy_kinetics.n_user[j]) - continue; - Utilities::Rxn_copy(Rxn_kinetics_map, copy_kinetics.n_user[j], (int)i); - } - } - } - copier_clear(©_kinetics); + for (size_t j = 0; j < copy_kinetics.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_kinetics_map, copy_kinetics.n_user[j]) != + NULL) { + for (size_t i = copy_kinetics.start[j]; i <= copy_kinetics.end[j]; i++) { + if (i == copy_kinetics.n_user[j]) + continue; + Utilities::Rxn_copy(Rxn_kinetics_map, copy_kinetics.n_user[j], (int)i); + } + } + } + copier_clear(©_kinetics); - for (size_t j = 0; j < copy_ss_assemblage.n_user.size(); j++) - { - if (Utilities::Rxn_find(Rxn_ss_assemblage_map, copy_ss_assemblage.n_user[j]) != NULL) - { - for (size_t i = copy_ss_assemblage.start[j]; i <= copy_ss_assemblage.end[j]; i++) - { - if (i == copy_ss_assemblage.n_user[j]) - continue; - Utilities::Rxn_copy(Rxn_ss_assemblage_map, copy_ss_assemblage.n_user[j], (int)i); - } - } - } - copier_clear(©_ss_assemblage); + for (size_t j = 0; j < copy_ss_assemblage.n_user.size(); j++) { + if (Utilities::Rxn_find(Rxn_ss_assemblage_map, + copy_ss_assemblage.n_user[j]) != NULL) { + for (size_t i = copy_ss_assemblage.start[j]; + i <= copy_ss_assemblage.end[j]; i++) { + if (i == copy_ss_assemblage.n_user[j]) + continue; + Utilities::Rxn_copy(Rxn_ss_assemblage_map, copy_ss_assemblage.n_user[j], + (int)i); + } + } + } + copier_clear(©_ss_assemblage); - new_copy = FALSE; - return return_value; + new_copy = FALSE; + return return_value; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_database(void) +int Phreeqc::read_database(void) /* ---------------------------------------------------------------------- */ { - simulation = 0; + simulation = 0; -/* - * Prepare error handling - */ - try - { - set_reading_database(TRUE); - dup_print("Reading data base.", TRUE); - read_input(); - tidy_model(); - status(0, NULL); - } - catch (const PhreeqcStop&) - { - return get_input_errors(); - } - set_reading_database(FALSE); - return 0; + /* + * Prepare error handling + */ + try { + set_reading_database(TRUE); + dup_print("Reading data base.", TRUE); + read_input(); + tidy_model(); + status(0, NULL); + } catch (const PhreeqcStop &) { + return get_input_errors(); + } + set_reading_database(FALSE); + return 0; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -run_simulations(void) +int Phreeqc::run_simulations(void) /* ---------------------------------------------------------------------- */ { - char token[MAX_LENGTH]; -#if defined(_MSC_VER) && (_MSC_VER < 1900) // removed in vs2015 - unsigned int old_exponent_format; - old_exponent_format = _set_output_format(_TWO_DIGIT_EXPONENT); + char token[MAX_LENGTH]; +#if defined(_MSC_VER) && (_MSC_VER < 1900) // removed in vs2015 + unsigned int old_exponent_format; + old_exponent_format = _set_output_format(_TWO_DIGIT_EXPONENT); #endif -/* - * Prepare error handling - */ - try - { -/* - * Read input data for simulation - */ - for (simulation = 1;; simulation++) - { + /* + * Prepare error handling + */ + try { + /* + * Read input data for simulation + */ + for (simulation = 1;; simulation++) { #ifdef TEST_COPY_OPERATOR - { - //int simulation_save = simulation; - Phreeqc phreeqc_new; - phreeqc_new = *this; - PHRQ_io *temp_io = this->phrq_io; - std::vector so_ostreams; - { - std::map::iterator so_it = this->SelectedOutput_map.begin(); - for (; so_it != this->SelectedOutput_map.end(); so_it++) - { - so_ostreams.push_back(so_it->second.Get_punch_ostream()); - so_it->second.Set_punch_ostream(NULL); - } - } - this->clean_up(); - this->init(); - this->initialize(); - this->phrq_io = temp_io; - this->InternalCopy(&phreeqc_new); - { - size_t i = 0; - std::map::iterator so_it = this->SelectedOutput_map.begin(); - for (; so_it != this->SelectedOutput_map.end(); so_it++) - { - so_it->second.Set_punch_ostream(so_ostreams[i++]); - } - } - //this->simulation = simulation_save; - //delete phreeqc_new.Get_phrq_io(); - } + { + // int simulation_save = simulation; + Phreeqc phreeqc_new; + phreeqc_new = *this; + PHRQ_io *temp_io = this->phrq_io; + std::vector so_ostreams; + { + std::map::iterator so_it = + this->SelectedOutput_map.begin(); + for (; so_it != this->SelectedOutput_map.end(); so_it++) { + so_ostreams.push_back(so_it->second.Get_punch_ostream()); + so_it->second.Set_punch_ostream(NULL); + } + } + this->clean_up(); + this->init(); + this->initialize(); + this->phrq_io = temp_io; + this->InternalCopy(&phreeqc_new); + { + size_t i = 0; + std::map::iterator so_it = + this->SelectedOutput_map.begin(); + for (; so_it != this->SelectedOutput_map.end(); so_it++) { + so_it->second.Set_punch_ostream(so_ostreams[i++]); + } + } + // this->simulation = simulation_save; + // delete phreeqc_new.Get_phrq_io(); + } #endif #if defined PHREEQ98 - AddSeries = !connect_simulations; + AddSeries = !connect_simulations; #endif #if defined PHREEQCI_GUI - snprintf(token, sizeof(token), "\nSimulation %d\n", simulation); - screen_msg(token); + snprintf(token, sizeof(token), "\nSimulation %d\n", simulation); + screen_msg(token); #endif - snprintf(token, sizeof(token), "Reading input data for simulation %d.", simulation); + snprintf(token, sizeof(token), "Reading input data for simulation %d.", + simulation); - dup_print(token, TRUE); - if (read_input() == EOF) - break; + dup_print(token, TRUE); + if (read_input() == EOF) + break; - if (title_x.size() > 0) - { - snprintf(token, sizeof(token), "TITLE"); - dup_print(token, TRUE); - if (pr.headings == TRUE) - { - output_msg(sformatf("%s\n\n", title_x.c_str())); - } - } - tidy_model(); -/* - * Calculate distribution of species for initial solutions - */ - if (new_solution) - { - initial_solutions(TRUE); - } + if (title_x.size() > 0) { + snprintf(token, sizeof(token), "TITLE"); + dup_print(token, TRUE); + if (pr.headings == TRUE) { + output_msg(sformatf("%s\n\n", title_x.c_str())); + } + } + tidy_model(); + /* + * Calculate distribution of species for initial solutions + */ + if (new_solution) { + initial_solutions(TRUE); + } -/* - * Calculate distribution for exchangers - */ - if (new_exchange) - initial_exchangers(TRUE); -/* - * Calculate distribution for surfaces - */ - if (new_surface) - initial_surfaces(TRUE); -/* - * Calculate initial gas composition - */ - if (new_gas_phase) - initial_gas_phases(TRUE); -/* - * Calculate reactions - */ - reactions(); -/* - * Calculate inverse models - */ - inverse_models(); -/* - * Calculate advection - */ - if (use.Get_advect_in()) - { - dup_print("Beginning of advection calculations.", TRUE); - advection(); - } -/* - * Calculate transport - */ - if (use.Get_trans_in()) - { - dup_print("Beginning of transport calculations.", TRUE); - transport(); - } -/* - * run - */ - run_as_cells(); -/* - * Calculate mixes - */ - do_mixes(); + /* + * Calculate distribution for exchangers + */ + if (new_exchange) + initial_exchangers(TRUE); + /* + * Calculate distribution for surfaces + */ + if (new_surface) + initial_surfaces(TRUE); + /* + * Calculate initial gas composition + */ + if (new_gas_phase) + initial_gas_phases(TRUE); + /* + * Calculate reactions + */ + reactions(); + /* + * Calculate inverse models + */ + inverse_models(); + /* + * Calculate advection + */ + if (use.Get_advect_in()) { + dup_print("Beginning of advection calculations.", TRUE); + advection(); + } + /* + * Calculate transport + */ + if (use.Get_trans_in()) { + dup_print("Beginning of transport calculations.", TRUE); + transport(); + } + /* + * run + */ + run_as_cells(); + /* + * Calculate mixes + */ + do_mixes(); -/* - * Copy - */ - if (new_copy) copy_entities(); -/* - * dump - */ - dump_entities(); -/* - * delete - */ - delete_entities(); -/* - * End of simulation - */ - dup_print("End of simulation.", TRUE); - output_flush(); - error_flush(); - } - } - catch (const PhreeqcStop&) - { - return get_input_errors(); - } - return 0; + /* + * Copy + */ + if (new_copy) + copy_entities(); + /* + * dump + */ + dump_entities(); + /* + * delete + */ + delete_entities(); + /* + * End of simulation + */ + dup_print("End of simulation.", TRUE); + output_flush(); + error_flush(); + } + } catch (const PhreeqcStop &) { + return get_input_errors(); + } + return 0; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -do_initialize(void) +int Phreeqc::do_initialize(void) /* ---------------------------------------------------------------------- */ { -/* - * Prepare error handling - */ - try { + /* + * Prepare error handling + */ + try { - state = INITIALIZE; + state = INITIALIZE; - initialize(); - } - catch (const PhreeqcStop&) - { - return get_input_errors(); - } - return 0; + initialize(); + } catch (const PhreeqcStop &) { + return get_input_errors(); + } + return 0; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -do_status(void) +int Phreeqc::do_status(void) /* ---------------------------------------------------------------------- */ { -/* - * Prepare error handling - */ - try { + /* + * Prepare error handling + */ + try { - if (pr.status == TRUE) - { - status(0, "\nDone."); - screen_msg("\n"); - } - //pr.headings = TRUE; // set in class_main; not set for IPhreeqc + if (pr.status == TRUE) { + status(0, "\nDone."); + screen_msg("\n"); + } + // pr.headings = TRUE; // set in class_main; not set for IPhreeqc #ifndef TESTING - LDBLE ext = (double)clock() / CLOCKS_PER_SEC; - dup_print(sformatf("End of Run after %g Seconds.", ext), TRUE); - screen_msg(sformatf("\nEnd of Run after %g Seconds.\n", ext)); + LDBLE ext = (double)clock() / CLOCKS_PER_SEC; + dup_print(sformatf("End of Run after %g Seconds.", ext), TRUE); + screen_msg(sformatf("\nEnd of Run after %g Seconds.\n", ext)); #endif -// appt this gives output when the charts are active... - phrq_io->output_flush(); - phrq_io->error_flush(); - } - catch (const PhreeqcStop&) - { - return get_input_errors(); - } - return 0; + // appt this gives output when the charts are active... + phrq_io->output_flush(); + phrq_io->error_flush(); + } catch (const PhreeqcStop &) { + return get_input_errors(); + } + return 0; } -void Phreeqc:: -save_init(int i) -{ - save.solution = i; - save.n_solution_user = i; - save.n_solution_user_end = i; - save.mix = i; - save.n_mix_user = i; - save.n_mix_user_end = i; - save.reaction = i; - save.n_reaction_user = i; - save.n_reaction_user_end = i; - save.pp_assemblage = i; - save.n_pp_assemblage_user = i; - save.n_pp_assemblage_user_end = i; - save.exchange = i; - save.n_exchange_user = i; - save.n_exchange_user_end = i; - save.kinetics = i; - save.n_kinetics_user = i; - save.n_kinetics_user_end = i; - save.surface = i; - save.n_surface_user = i; - save.n_surface_user_end = i; - save.gas_phase = i; - save.n_gas_phase_user = i; - save.n_gas_phase_user_end = i; - save.ss_assemblage = i; - save.n_ss_assemblage_user = i; - save.n_ss_assemblage_user_end = i; +void Phreeqc::save_init(int i) { + save.solution = i; + save.n_solution_user = i; + save.n_solution_user_end = i; + save.mix = i; + save.n_mix_user = i; + save.n_mix_user_end = i; + save.reaction = i; + save.n_reaction_user = i; + save.n_reaction_user_end = i; + save.pp_assemblage = i; + save.n_pp_assemblage_user = i; + save.n_pp_assemblage_user_end = i; + save.exchange = i; + save.n_exchange_user = i; + save.n_exchange_user_end = i; + save.kinetics = i; + save.n_kinetics_user = i; + save.n_kinetics_user_end = i; + save.surface = i; + save.n_surface_user = i; + save.n_surface_user_end = i; + save.gas_phase = i; + save.n_gas_phase_user = i; + save.n_gas_phase_user_end = i; + save.ss_assemblage = i; + save.n_ss_assemblage_user = i; + save.n_ss_assemblage_user_end = i; } -void -Phreeqc::do_mixes(void) -{ - bool surf, exch, kin, min; - surf = (Rxn_surface_mix_map.size() > 0); - exch = (Rxn_exchange_mix_map.size() > 0); - kin = (Rxn_kinetics_mix_map.size() > 0); - min = (Rxn_pp_assemblage_mix_map.size() > 0); - Utilities::Rxn_mix(Rxn_solution_mix_map, Rxn_solution_map, this); - Utilities::Rxn_mix(Rxn_exchange_mix_map, Rxn_exchange_map, this); - Utilities::Rxn_mix(Rxn_gas_phase_mix_map, Rxn_gas_phase_map, this); - Utilities::Rxn_mix(Rxn_kinetics_mix_map, Rxn_kinetics_map, this); - Utilities::Rxn_mix(Rxn_pp_assemblage_mix_map, Rxn_pp_assemblage_map, this); - Utilities::Rxn_mix(Rxn_ss_assemblage_mix_map, Rxn_ss_assemblage_map, this); - Utilities::Rxn_mix(Rxn_surface_mix_map, Rxn_surface_map, this); - if (exch || kin) update_kin_exchange(); - if (exch || min) update_min_exchange(); - if (surf || min) update_min_surface(); - if (surf || kin) update_kin_surface(); +void Phreeqc::do_mixes(void) { + bool surf, exch, kin, min; + surf = (Rxn_surface_mix_map.size() > 0); + exch = (Rxn_exchange_mix_map.size() > 0); + kin = (Rxn_kinetics_mix_map.size() > 0); + min = (Rxn_pp_assemblage_mix_map.size() > 0); + Utilities::Rxn_mix(Rxn_solution_mix_map, Rxn_solution_map, this); + Utilities::Rxn_mix(Rxn_exchange_mix_map, Rxn_exchange_map, this); + Utilities::Rxn_mix(Rxn_gas_phase_mix_map, Rxn_gas_phase_map, this); + Utilities::Rxn_mix(Rxn_kinetics_mix_map, Rxn_kinetics_map, this); + Utilities::Rxn_mix(Rxn_pp_assemblage_mix_map, Rxn_pp_assemblage_map, this); + Utilities::Rxn_mix(Rxn_ss_assemblage_mix_map, Rxn_ss_assemblage_map, this); + Utilities::Rxn_mix(Rxn_surface_mix_map, Rxn_surface_map, this); + if (exch || kin) + update_kin_exchange(); + if (exch || min) + update_min_exchange(); + if (surf || min) + update_min_surface(); + if (surf || kin) + update_kin_surface(); } diff --git a/src/phreeqcpp/model.cpp b/src/phreeqcpp/model.cpp index d730657c..aa0fc3f0 100644 --- a/src/phreeqcpp/model.cpp +++ b/src/phreeqcpp/model.cpp @@ -1964,7 +1964,7 @@ jacobian_sums(void) *sum_jacob2[k].target += *sum_jacob2[k].source * sum_jacob2[k].coef; } /* - * Make final adustments to jacobian array + * Make final adjustments to jacobian array */ /* * Ionic strength diff --git a/src/phreeqcpp/nvector_serial.cpp b/src/phreeqcpp/nvector_serial.cpp index 4227b899..118968be 100644 --- a/src/phreeqcpp/nvector_serial.cpp +++ b/src/phreeqcpp/nvector_serial.cpp @@ -12,7 +12,7 @@ *------------------------------------------------------------------------* * This is the implementation file for a serial implementation * * of the NVECTOR package. It contains the implementation of * - * the serial machine environment intialization and free * + * the serial machine environment initialization and free * * routines (and of the Fortran callable interfaces to them) * * and of the N_Vector kernels listed in nvector_serial.h. * * * diff --git a/src/phreeqcpp/nvector_serial.h b/src/phreeqcpp/nvector_serial.h index 8a5ecb90..fbef5df3 100644 --- a/src/phreeqcpp/nvector_serial.h +++ b/src/phreeqcpp/nvector_serial.h @@ -107,7 +107,7 @@ /**************************************************************** * PART I: * - * Serial implementaion of M_Env and N_Vector * + * Serial implementation of M_Env and N_Vector * ****************************************************************/ /* The serial implementation of the machine environment has diff --git a/src/phreeqcpp/pitzer.cpp b/src/phreeqcpp/pitzer.cpp index 35d494fc..9282b576 100644 --- a/src/phreeqcpp/pitzer.cpp +++ b/src/phreeqcpp/pitzer.cpp @@ -199,7 +199,7 @@ pitzer_tidy(void) break; case TYPE_B2: case TYPE_THETA: - case TYPE_LAMDA: + case TYPE_LAMBDA: case TYPE_ZETA: case TYPE_PSI: case TYPE_ETHETA: @@ -464,14 +464,14 @@ pitzer_tidy(void) } */ /* - * Tidy TYPE_LAMDA + * Tidy TYPE_LAMBDA */ - /* Coef for Osmotic coefficient for TYPE_LAMDA */ + /* Coef for Osmotic coefficient for TYPE_LAMBDA */ for (i = 0; i < (int)pitz_params.size(); i++) { - if (pitz_params[i]->type == TYPE_LAMDA) + if (pitz_params[i]->type == TYPE_LAMBDA) { i0 = pitz_params[i]->ispec[0]; i1 = pitz_params[i]->ispec[1]; @@ -492,11 +492,11 @@ pitzer_tidy(void) } } } - /* Debug TYPE_LAMDA coefficients */ + /* Debug TYPE_LAMBDA coefficients */ /* for (i = 0; i < (int)pitz_params.size(); i++) { - if (pitz_params[i]->type == TYPE_LAMDA) + if (pitz_params[i]->type == TYPE_LAMBDA) { fprintf(stderr, "%s\t%s\n", pitz_params[i]->species[0], pitz_params[i]->species[1]); fprintf(stderr, "%f\t%f\n", pitz_params[i]->ln_coef[0], pitz_params[i]->ln_coef[1]); @@ -672,7 +672,7 @@ read_pitzer(void) break; case 5: /* lamda */ case 18: /* lambda */ - pzp_type = TYPE_LAMDA; + pzp_type = TYPE_LAMBDA; n = 2; opt_save = OPTION_DEFAULT; break; @@ -737,7 +737,7 @@ PTEMP(LDBLE TK) { /* C -C SUBROUTINE TO CALUCLATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER +C SUBROUTINE TO CALCULATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER C */ LDBLE TR = 298.15; @@ -820,8 +820,8 @@ calc_pitz_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR) case TYPE_THETA: pz_ptr->U.theta = param; break; - case TYPE_LAMDA: - pz_ptr->U.lamda = param; + case TYPE_LAMBDA: + pz_ptr->U.lambda = param; break; case TYPE_ZETA: pz_ptr->U.zeta = param; @@ -1062,7 +1062,7 @@ pitzer(void) LGAMMA[i2] += M[i0] * M[i1] * param; OSMOT += M[i0] * M[i1] * M[i2] * param; break; - case TYPE_LAMDA: + case TYPE_LAMBDA: LGAMMA[i0] += M[i1] * param * pitz_params[i]->ln_coef[0]; LGAMMA[i1] += M[i0] * param * pitz_params[i]->ln_coef[1]; OSMOT += M[i0] * M[i1] * param * pitz_params[i]->os_coef; @@ -1380,7 +1380,7 @@ pitzer(void) LGAMMA[i2] += M[i0] * M[i1] * param; OSMOT += M[i0] * M[i1] * M[i2] * param; break; - case TYPE_LAMDA: + case TYPE_LAMBDA: LGAMMA[i0] += M[i1] * param * pitz_params[i]->ln_coef[0]; LGAMMA[i1] += M[i0] * param * pitz_params[i]->ln_coef[1]; OSMOT += M[i0] * M[i1] * param * pitz_params[i]->os_coef; @@ -2688,7 +2688,7 @@ pitzer_make_lists(void) for (int i = 0; i < (int)pitz_params.size(); i++) { /* - TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMDA, TYPE_ZETA, + TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA, TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other, TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU */ diff --git a/src/phreeqcpp/prep.cpp b/src/phreeqcpp/prep.cpp index 3948dbd6..3edf7075 100644 --- a/src/phreeqcpp/prep.cpp +++ b/src/phreeqcpp/prep.cpp @@ -669,7 +669,7 @@ build_ss_assemblage(void) /* include mole fraction */ store_mb(&(x[i]->phase->log10_fraction_x), &(x[i]->f), 1.0); - /* include activity coeficient */ + /* include activity coefficient */ store_mb(&(x[i]->phase->log10_lambda), &(x[i]->f), 1.0); /* * Put coefficients into mass action equations @@ -3838,36 +3838,37 @@ calc_PR(std::vector phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m) continue; a_aa = sqrt(phase_ptr->pr_a * phase_ptr->pr_alpha * phase_ptr1->pr_a * phase_ptr1->pr_alpha); - if (!strcmp(phase_ptr->name, "H2O(g)")) - { - if (!strcmp(phase_ptr1->name, "CO2(g)")) - a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217 - else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)")) - a_aa *= 0.81; - else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr1->name, "Ethane(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr1->name, "Propane(g)")) - a_aa *= 0.45; - } - if (!strcmp(phase_ptr1->name, "H2O(g)")) - { - if (!strcmp(phase_ptr->name, "CO2(g)")) - a_aa *= 0.81; - else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)")) - a_aa *= 0.81; - else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr->name, "Ethane(g)")) - a_aa *= 0.51; - else if (!strcmp(phase_ptr->name, "Propane(g)")) - a_aa *= 0.45; - } + a_aa *= calc_gas_binary_parameter(phase_ptr->name, phase_ptr1->name); + //if (!strcmp(phase_ptr->name, "H2O(g)")) + //{ + // if (!strcmp(phase_ptr1->name, "CO2(g)")) + // a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217 + // else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)")) + // a_aa *= 0.81; + // else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr1->name, "Ethane(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr1->name, "Propane(g)")) + // a_aa *= 0.45; + //} + //if (!strcmp(phase_ptr1->name, "H2O(g)")) + //{ + // if (!strcmp(phase_ptr->name, "CO2(g)")) + // a_aa *= 0.81; + // else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)")) + // a_aa *= 0.81; + // else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr->name, "Ethane(g)")) + // a_aa *= 0.51; + // else if (!strcmp(phase_ptr->name, "Propane(g)")) + // a_aa *= 0.45; + //} a_aa_sum += phase_ptr->fraction_x * phase_ptr1->fraction_x * a_aa; a_aa_sum2 += phase_ptr1->fraction_x * a_aa; } @@ -3941,7 +3942,8 @@ calc_PR(std::vector phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m) } if (P <= 0) // iterations = -1 P = 1; - } else + } + else { if (P < 1e-10) P = 1e-10; @@ -4473,7 +4475,7 @@ setup_solution(void) (ph_unknown == charge_balance_unknown) && (alkalinity_unknown != NULL)) { - error_msg("pH adustment cannot attain charge balance" + error_msg("pH adjustment cannot attain charge balance" " when alkalinity is fixed.", CONTINUE); input_error++; } diff --git a/src/phreeqcpp/read.cpp b/src/phreeqcpp/read.cpp index 9a60114c..55fb4149 100644 --- a/src/phreeqcpp/read.cpp +++ b/src/phreeqcpp/read.cpp @@ -1,23 +1,23 @@ -#include #include +#include #include -#include "Utils.h" -#include "Phreeqc.h" -#include "phqalloc.h" -#include "Pressure.h" -#include "Temperature.h" -#include "Parser.h" -#include "cxxMix.h" #include "Exchange.h" #include "GasPhase.h" -#include "Reaction.h" #include "PPassemblage.h" +#include "Parser.h" +#include "Phreeqc.h" +#include "Pressure.h" +#include "Reaction.h" #include "SSassemblage.h" -#include "cxxKinetics.h" -#include "Solution.h" #include "SelectedOutput.h" +#include "Solution.h" +#include "Temperature.h" #include "UserPunch.h" +#include "Utils.h" +#include "cxxKinetics.h" +#include "cxxMix.h" +#include "phqalloc.h" #if defined(PHREEQCI_GUI) #ifdef _DEBUG @@ -28,3009 +28,2733 @@ static char THIS_FILE[] = __FILE__; #endif /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_input(void) +int Phreeqc::read_input(void) /* ---------------------------------------------------------------------- */ { - int i, j, l; - const char* cptr; - char token[2 * MAX_LENGTH]; + int i, j, l; + const char *cptr; + char token[2 * MAX_LENGTH]; #define LAST_C_KEYWORD 61 - parse_error = 0; - input_error = 0; - next_keyword = Keywords::KEY_NONE; - count_warnings = 0; + parse_error = 0; + input_error = 0; + next_keyword = Keywords::KEY_NONE; + count_warnings = 0; - Rxn_new_exchange.clear(); - Rxn_new_gas_phase.clear(); - Rxn_new_kinetics.clear(); // not used - Rxn_new_mix.clear(); // not used - Rxn_new_pp_assemblage.clear(); - Rxn_new_pressure.clear(); // not used - Rxn_new_reaction.clear(); // not used - Rxn_new_solution.clear(); - Rxn_new_ss_assemblage.clear(); - Rxn_new_surface.clear(); - Rxn_new_temperature.clear(); // not used - phrq_io->Set_echo_on(true); -/* - * Initialize keyword counters - */ - for (i = 0; i < Keywords::KEY_COUNT_KEYWORDS; i++) - { - keycount[i] = 0; - } -/* - * Initialize use and save pointers - */ - use.init(); + Rxn_new_exchange.clear(); + Rxn_new_gas_phase.clear(); + Rxn_new_kinetics.clear(); // not used + Rxn_new_mix.clear(); // not used + Rxn_new_pp_assemblage.clear(); + Rxn_new_pressure.clear(); // not used + Rxn_new_reaction.clear(); // not used + Rxn_new_solution.clear(); + Rxn_new_ss_assemblage.clear(); + Rxn_new_surface.clear(); + Rxn_new_temperature.clear(); // not used + phrq_io->Set_echo_on(true); + /* + * Initialize keyword counters + */ + for (i = 0; i < Keywords::KEY_COUNT_KEYWORDS; i++) { + keycount[i] = 0; + } + /* + * Initialize use and save pointers + */ + use.init(); - save.solution = FALSE; - save.mix = FALSE; - save.reaction = FALSE; - save.kinetics = FALSE; - save.pp_assemblage = FALSE; - save.exchange = FALSE; - save.surface = FALSE; - save.gas_phase = FALSE; - save.ss_assemblage = FALSE; - title_x.clear(); + save.solution = FALSE; + save.mix = FALSE; + save.reaction = FALSE; + save.kinetics = FALSE; + save.pp_assemblage = FALSE; + save.exchange = FALSE; + save.surface = FALSE; + save.gas_phase = FALSE; + save.ss_assemblage = FALSE; + title_x.clear(); - while ((i = check_line("Subroutine Read", FALSE, TRUE, TRUE, TRUE)) != KEYWORD) - { - /* empty, eof, keyword, print */ + while ((i = check_line("Subroutine Read", FALSE, TRUE, TRUE, TRUE)) != + KEYWORD) { + /* empty, eof, keyword, print */ - if (i == EOF) - return (EOF); - error_string = sformatf( - "Unknown input, no keyword has been specified."); - warning_msg(error_string); - } + if (i == EOF) + return (EOF); + error_string = sformatf("Unknown input, no keyword has been specified."); + warning_msg(error_string); + } - for (;;) - { - if (next_keyword > 0) - { - if (next_keyword != Keywords::KEY_DATABASE && !reading_database()) - { - first_read_input = FALSE; - } - } - // mark keyword read - if (next_keyword > 0 && next_keyword < Keywords::KEY_COUNT_KEYWORDS) - { - keycount[next_keyword]++; - } - switch (next_keyword) - { - case Keywords::KEY_NONE: /* Have not read line with keyword */ - error_string = sformatf( "Unknown input, no keyword has been specified."); - warning_msg(error_string); - while ((j = check_line("No keyword", FALSE, TRUE, TRUE, TRUE)) != KEYWORD && j != EOF) - { - warning_msg(error_string); - } - break; - case Keywords::KEY_END: - goto END_OF_SIMULATION_INPUT; - case Keywords::KEY_SOLUTION_SPECIES: /* Read aqueous model */ - read_species(); - break; - case Keywords::KEY_SOLUTION_MASTER_SPECIES: /* Read master species */ - read_master_species(); - break; - case Keywords::KEY_SOLUTION: /* Read solution data */ - read_solution(); - break; - case Keywords::KEY_PHASES: - read_phases(); - break; - case Keywords::KEY_EQUILIBRIUM_PHASES: - read_pp_assemblage(); - break; - case Keywords::KEY_REACTION: - read_reaction(); - break; - case Keywords::KEY_MIX: - read_mix(); - break; - case Keywords::KEY_RATE_PARAMETERS_PK: - read_rate_parameters_pk(); - break; - case Keywords::KEY_RATE_PARAMETERS_SVD: - read_rate_parameters_svd(); - break; - case Keywords::KEY_RATE_PARAMETERS_HERMANSKA: - read_rate_parameters_hermanska(); - break; - case Keywords::KEY_MEAN_GAMMAS: - read_mean_gammas(); - break; - case Keywords::KEY_SOLUTION_MIX: - //read_solution_mix(); - read_entity_mix(Rxn_solution_mix_map); - break; - case Keywords::KEY_EXCHANGE_MIX: - read_entity_mix(Rxn_exchange_mix_map); - break; - case Keywords::KEY_GAS_PHASE_MIX: - read_entity_mix(Rxn_gas_phase_mix_map); - break; - case Keywords::KEY_KINETICS_MIX: - read_entity_mix(Rxn_kinetics_mix_map); - break; - case Keywords::KEY_PPASSEMBLAGE_MIX: - read_entity_mix(Rxn_pp_assemblage_mix_map); - break; - case Keywords::KEY_SSASSEMBLAGE_MIX: - read_entity_mix(Rxn_ss_assemblage_mix_map); - break; - case Keywords::KEY_SURFACE_MIX: - read_entity_mix(Rxn_surface_mix_map); - break; - case Keywords::KEY_USE: - read_use(); - break; - case Keywords::KEY_SAVE: - read_save(); - break; - case Keywords::KEY_EXCHANGE_SPECIES: - read_exchange_species(); - break; - case Keywords::KEY_EXCHANGE_MASTER_SPECIES: - read_exchange_master_species(); - break; - case Keywords::KEY_EXCHANGE: - read_exchange(); - break; - case Keywords::KEY_SURFACE_SPECIES: - read_surface_species(); - break; - case Keywords::KEY_SURFACE_MASTER_SPECIES: - read_surface_master_species(); - break; - case Keywords::KEY_SURFACE: - read_surface(); - break; - case Keywords::KEY_REACTION_TEMPERATURE: - read_temperature(); - break; - case Keywords::KEY_INVERSE_MODELING: - read_inverse(); - break; - case Keywords::KEY_GAS_PHASE: - read_gas_phase(); - break; - case Keywords::KEY_TRANSPORT: - read_transport(); - break; - case Keywords::KEY_KNOBS: - read_debug(); - break; - case Keywords::KEY_SELECTED_OUTPUT: - read_selected_output(); - break; - case Keywords::KEY_PRINT: - read_print(); - break; - case Keywords::KEY_TITLE: - read_title(); - break; - case Keywords::KEY_ADVECTION: - read_advection(); - break; - case Keywords::KEY_KINETICS: - read_kinetics(); - break; - case Keywords::KEY_INCREMENTAL_REACTIONS: - read_incremental_reactions(); - break; - case Keywords::KEY_RATES: - read_rates(); - break; - case Keywords::KEY_SOLUTION_SPREAD: - read_solution_spread(); - break; - case Keywords::KEY_USER_PRINT: - read_user_print(); - break; - case Keywords::KEY_USER_PUNCH: - read_user_punch(); - break; - case Keywords::KEY_SOLID_SOLUTIONS: - read_solid_solutions(); - break; - case Keywords::KEY_USER_GRAPH: -#if defined PHREEQ98 - read_user_graph(); + for (;;) { + if (next_keyword > 0) { + if (next_keyword != Keywords::KEY_DATABASE && !reading_database()) { + first_read_input = FALSE; + } + } + // mark keyword read + if (next_keyword > 0 && next_keyword < Keywords::KEY_COUNT_KEYWORDS) { + keycount[next_keyword]++; + } + switch (next_keyword) { + case Keywords::KEY_NONE: /* Have not read line with keyword */ + error_string = sformatf("Unknown input, no keyword has been specified."); + warning_msg(error_string); + while ((j = check_line("No keyword", FALSE, TRUE, TRUE, TRUE)) != + KEYWORD && + j != EOF) { + warning_msg(error_string); + } + break; + case Keywords::KEY_END: + goto END_OF_SIMULATION_INPUT; + case Keywords::KEY_SOLUTION_SPECIES: /* Read aqueous model */ + read_species(); + break; + case Keywords::KEY_SOLUTION_MASTER_SPECIES: /* Read master species */ + read_master_species(); + break; + case Keywords::KEY_SOLUTION: /* Read solution data */ + read_solution(); + break; + case Keywords::KEY_PHASES: + read_phases(); + break; + case Keywords::KEY_EQUILIBRIUM_PHASES: + read_pp_assemblage(); + break; + case Keywords::KEY_REACTION: + read_reaction(); + break; + case Keywords::KEY_MIX: + read_mix(); + break; + case Keywords::KEY_RATE_PARAMETERS_PK: + read_rate_parameters_pk(); + break; + case Keywords::KEY_RATE_PARAMETERS_SVD: + read_rate_parameters_svd(); + break; + case Keywords::KEY_RATE_PARAMETERS_HERMANSKA: + read_rate_parameters_hermanska(); + break; + case Keywords::KEY_MEAN_GAMMAS: + read_mean_gammas(); + break; + case Keywords::KEY_GAS_BINARY_PARAMETERS: + read_gas_binary_parameters(); + break; + case Keywords::KEY_SOLUTION_MIX: + // read_solution_mix(); + read_entity_mix(Rxn_solution_mix_map); + break; + case Keywords::KEY_EXCHANGE_MIX: + read_entity_mix(Rxn_exchange_mix_map); + break; + case Keywords::KEY_GAS_PHASE_MIX: + read_entity_mix(Rxn_gas_phase_mix_map); + break; + case Keywords::KEY_KINETICS_MIX: + read_entity_mix(Rxn_kinetics_mix_map); + break; + case Keywords::KEY_PPASSEMBLAGE_MIX: + read_entity_mix(Rxn_pp_assemblage_mix_map); + break; + case Keywords::KEY_SSASSEMBLAGE_MIX: + read_entity_mix(Rxn_ss_assemblage_mix_map); + break; + case Keywords::KEY_SURFACE_MIX: + read_entity_mix(Rxn_surface_mix_map); + break; + case Keywords::KEY_USE: + read_use(); + break; + case Keywords::KEY_SAVE: + read_save(); + break; + case Keywords::KEY_EXCHANGE_SPECIES: + read_exchange_species(); + break; + case Keywords::KEY_EXCHANGE_MASTER_SPECIES: + read_exchange_master_species(); + break; + case Keywords::KEY_EXCHANGE: + read_exchange(); + break; + case Keywords::KEY_SURFACE_SPECIES: + read_surface_species(); + break; + case Keywords::KEY_SURFACE_MASTER_SPECIES: + read_surface_master_species(); + break; + case Keywords::KEY_SURFACE: + read_surface(); + break; + case Keywords::KEY_REACTION_TEMPERATURE: + read_temperature(); + break; + case Keywords::KEY_INVERSE_MODELING: + read_inverse(); + break; + case Keywords::KEY_GAS_PHASE: + read_gas_phase(); + break; + case Keywords::KEY_TRANSPORT: + read_transport(); + break; + case Keywords::KEY_KNOBS: + read_debug(); + break; + case Keywords::KEY_SELECTED_OUTPUT: + read_selected_output(); + break; + case Keywords::KEY_PRINT: + read_print(); + break; + case Keywords::KEY_TITLE: + read_title(); + break; + case Keywords::KEY_ADVECTION: + read_advection(); + break; + case Keywords::KEY_KINETICS: + read_kinetics(); + break; + case Keywords::KEY_INCREMENTAL_REACTIONS: + read_incremental_reactions(); + break; + case Keywords::KEY_RATES: + read_rates(); + break; + case Keywords::KEY_SOLUTION_SPREAD: + read_solution_spread(); + break; + case Keywords::KEY_USER_PRINT: + read_user_print(); + break; + case Keywords::KEY_USER_PUNCH: + read_user_punch(); + break; + case Keywords::KEY_SOLID_SOLUTIONS: + read_solid_solutions(); + break; + case Keywords::KEY_USER_GRAPH: +#if defined PHREEQ98 + read_user_graph(); #elif defined MULTICHART - read_user_graph_handler(); -# else - for (;;) - { - j = check_line("Reading user_graph", FALSE, TRUE, TRUE, TRUE); - if (j == EOF || j == KEYWORD) - { - break; - } - } -#endif - break; - case Keywords::KEY_LLNL_AQUEOUS_MODEL_PARAMETERS: - read_llnl_aqueous_model_parameters(); - break; - case Keywords::KEY_DATABASE: - if (reading_database()) - { - /* warning_msg("DATABASE is ignored in the database file."); */ - } - else if (first_read_input == FALSE) - { - error_msg("DATABASE must be the first keyword in the input file.", CONTINUE); - input_error++; - } - else - { - cptr = line; - copy_token(token, &cptr, &l); -#if defined(SWIG_SHARED_OBJ) - warning_msg("DATABASE keyword is ignored by IPhreeqc."); + read_user_graph_handler(); #else - user_database = cptr; - string_trim(user_database); - if (user_database.size() == 0) - { - error_msg("DATABASE file name is missing.", CONTINUE); - input_error++; - } - first_read_input = FALSE; + for (;;) { + j = check_line("Reading user_graph", FALSE, TRUE, TRUE, TRUE); + if (j == EOF || j == KEYWORD) { + break; + } + } #endif - } - j = check_line("Reading after DATABASE", FALSE, TRUE, TRUE, TRUE); - break; - case Keywords::KEY_NAMED_EXPRESSIONS: - read_named_logk(); - break; - case Keywords::KEY_ISOTOPES: - read_isotopes(); - break; - case Keywords::KEY_CALCULATE_VALUES: - read_calculate_values(); - break; - case Keywords::KEY_ISOTOPE_RATIOS: - read_isotope_ratios(); - break; - case Keywords::KEY_ISOTOPE_ALPHAS: - read_isotope_alphas(); - break; - case Keywords::KEY_COPY: - read_copy(); - break; - case Keywords::KEY_PITZER: - read_pitzer(); - break; - case Keywords::KEY_SIT: - read_sit(); - break; - case Keywords::KEY_SOLUTION_RAW: - Utilities::Rxn_read_raw(Rxn_solution_map, Rxn_new_solution, this); - break; - case Keywords::KEY_EXCHANGE_RAW: - Utilities::Rxn_read_raw(Rxn_exchange_map, Rxn_new_exchange, this); - break; - case Keywords::KEY_SURFACE_RAW: - Utilities::Rxn_read_raw(Rxn_surface_map, Rxn_new_surface, this); - break; - case Keywords::KEY_EQUILIBRIUM_PHASES_RAW: - Utilities::Rxn_read_raw(Rxn_pp_assemblage_map, Rxn_new_pp_assemblage, this); - break; - case Keywords::KEY_KINETICS_RAW: - Utilities::Rxn_read_raw(Rxn_kinetics_map, Rxn_new_kinetics, this); - break; - case Keywords::KEY_SOLID_SOLUTIONS_RAW: - Utilities::Rxn_read_raw(Rxn_ss_assemblage_map, Rxn_new_ss_assemblage, this); - break; - case Keywords::KEY_GAS_PHASE_RAW: - Utilities::Rxn_read_raw(Rxn_gas_phase_map, Rxn_new_gas_phase, this); - break; - case Keywords::KEY_REACTION_RAW: - Utilities::Rxn_read_raw(Rxn_reaction_map, Rxn_new_reaction, this); - break; - case Keywords::KEY_MIX_RAW: - Utilities::Rxn_read_raw(Rxn_mix_map, Rxn_new_mix, this); - break; - case Keywords::KEY_REACTION_TEMPERATURE_RAW: - Utilities::Rxn_read_raw(Rxn_temperature_map, Rxn_new_temperature, this); - break; - case Keywords::KEY_DUMP: - read_dump(); - break; - case Keywords::KEY_SOLUTION_MODIFY: - Utilities::Rxn_read_modify(Rxn_solution_map, Rxn_new_solution, this); - break; - case Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY: - Utilities::Rxn_read_modify(Rxn_pp_assemblage_map, Rxn_new_pp_assemblage, this); - break; - case Keywords::KEY_EXCHANGE_MODIFY: - Utilities::Rxn_read_modify(Rxn_exchange_map, Rxn_new_exchange, this); - break; - case Keywords::KEY_SURFACE_MODIFY: - Utilities::Rxn_read_modify(Rxn_surface_map, Rxn_new_surface, this); - break; - case Keywords::KEY_SOLID_SOLUTIONS_MODIFY: - Utilities::Rxn_read_modify(Rxn_ss_assemblage_map, Rxn_new_ss_assemblage, this); - break; - case Keywords::KEY_GAS_PHASE_MODIFY: - Utilities::Rxn_read_modify(Rxn_gas_phase_map, Rxn_new_gas_phase, this); - break; - case Keywords::KEY_KINETICS_MODIFY: - Utilities::Rxn_read_modify(Rxn_kinetics_map, Rxn_new_kinetics, this); - break; - case Keywords::KEY_DELETE: - read_delete(); - break; - case Keywords::KEY_RUN_CELLS: - read_run_cells(); - break; - case Keywords::KEY_REACTION_MODIFY: - Utilities::Rxn_read_modify(Rxn_reaction_map, Rxn_new_reaction, this); - break; - case Keywords::KEY_REACTION_TEMPERATURE_MODIFY: - Utilities::Rxn_read_modify(Rxn_temperature_map, Rxn_new_temperature, this); - break; - //case LAST_C_KEYWORD + 22: //reaction_temperature_modify - // keyword[LAST_C_KEYWORD + 22].keycount++; - // read_reaction_temperature_modify(); - // break; - case Keywords::KEY_REACTION_PRESSURE: - read_reaction_pressure(); - break; - case Keywords::KEY_REACTION_PRESSURE_RAW: - Utilities::Rxn_read_raw(Rxn_pressure_map, Rxn_new_pressure, this); - break; - case Keywords::KEY_REACTION_PRESSURE_MODIFY: - Utilities::Rxn_read_modify(Rxn_pressure_map, Rxn_new_pressure, this); - break; - default: - error_msg("Error in keyword switch", STOP); - break; - } - } - END_OF_SIMULATION_INPUT: - return (OK); + break; + case Keywords::KEY_LLNL_AQUEOUS_MODEL_PARAMETERS: + read_llnl_aqueous_model_parameters(); + break; + case Keywords::KEY_DATABASE: + if (reading_database()) { + /* warning_msg("DATABASE is ignored in the database file."); */ + } else if (first_read_input == FALSE) { + error_msg("DATABASE must be the first keyword in the input file.", + CONTINUE); + input_error++; + } else { + cptr = line; + copy_token(token, &cptr, &l); +#if defined(SWIG_SHARED_OBJ) + warning_msg("DATABASE keyword is ignored by IPhreeqc."); +#else + user_database = cptr; + string_trim(user_database); + if (user_database.size() == 0) { + error_msg("DATABASE file name is missing.", CONTINUE); + input_error++; + } + first_read_input = FALSE; +#endif + } + j = check_line("Reading after DATABASE", FALSE, TRUE, TRUE, TRUE); + break; + case Keywords::KEY_NAMED_EXPRESSIONS: + read_named_logk(); + break; + case Keywords::KEY_ISOTOPES: + read_isotopes(); + break; + case Keywords::KEY_CALCULATE_VALUES: + read_calculate_values(); + break; + case Keywords::KEY_ISOTOPE_RATIOS: + read_isotope_ratios(); + break; + case Keywords::KEY_ISOTOPE_ALPHAS: + read_isotope_alphas(); + break; + case Keywords::KEY_COPY: + read_copy(); + break; + case Keywords::KEY_PITZER: + read_pitzer(); + break; + case Keywords::KEY_SIT: + read_sit(); + break; + case Keywords::KEY_SOLUTION_RAW: + Utilities::Rxn_read_raw(Rxn_solution_map, Rxn_new_solution, this); + break; + case Keywords::KEY_EXCHANGE_RAW: + Utilities::Rxn_read_raw(Rxn_exchange_map, Rxn_new_exchange, this); + break; + case Keywords::KEY_SURFACE_RAW: + Utilities::Rxn_read_raw(Rxn_surface_map, Rxn_new_surface, this); + break; + case Keywords::KEY_EQUILIBRIUM_PHASES_RAW: + Utilities::Rxn_read_raw(Rxn_pp_assemblage_map, Rxn_new_pp_assemblage, + this); + break; + case Keywords::KEY_KINETICS_RAW: + Utilities::Rxn_read_raw(Rxn_kinetics_map, Rxn_new_kinetics, this); + break; + case Keywords::KEY_SOLID_SOLUTIONS_RAW: + Utilities::Rxn_read_raw(Rxn_ss_assemblage_map, Rxn_new_ss_assemblage, + this); + break; + case Keywords::KEY_GAS_PHASE_RAW: + Utilities::Rxn_read_raw(Rxn_gas_phase_map, Rxn_new_gas_phase, this); + break; + case Keywords::KEY_REACTION_RAW: + Utilities::Rxn_read_raw(Rxn_reaction_map, Rxn_new_reaction, this); + break; + case Keywords::KEY_MIX_RAW: + Utilities::Rxn_read_raw(Rxn_mix_map, Rxn_new_mix, this); + break; + case Keywords::KEY_REACTION_TEMPERATURE_RAW: + Utilities::Rxn_read_raw(Rxn_temperature_map, Rxn_new_temperature, this); + break; + case Keywords::KEY_DUMP: + read_dump(); + break; + case Keywords::KEY_SOLUTION_MODIFY: + Utilities::Rxn_read_modify(Rxn_solution_map, Rxn_new_solution, this); + break; + case Keywords::KEY_EQUILIBRIUM_PHASES_MODIFY: + Utilities::Rxn_read_modify(Rxn_pp_assemblage_map, Rxn_new_pp_assemblage, + this); + break; + case Keywords::KEY_EXCHANGE_MODIFY: + Utilities::Rxn_read_modify(Rxn_exchange_map, Rxn_new_exchange, this); + break; + case Keywords::KEY_SURFACE_MODIFY: + Utilities::Rxn_read_modify(Rxn_surface_map, Rxn_new_surface, this); + break; + case Keywords::KEY_SOLID_SOLUTIONS_MODIFY: + Utilities::Rxn_read_modify(Rxn_ss_assemblage_map, Rxn_new_ss_assemblage, + this); + break; + case Keywords::KEY_GAS_PHASE_MODIFY: + Utilities::Rxn_read_modify(Rxn_gas_phase_map, Rxn_new_gas_phase, this); + break; + case Keywords::KEY_KINETICS_MODIFY: + Utilities::Rxn_read_modify(Rxn_kinetics_map, Rxn_new_kinetics, this); + break; + case Keywords::KEY_DELETE: + read_delete(); + break; + case Keywords::KEY_RUN_CELLS: + read_run_cells(); + break; + case Keywords::KEY_REACTION_MODIFY: + Utilities::Rxn_read_modify(Rxn_reaction_map, Rxn_new_reaction, this); + break; + case Keywords::KEY_REACTION_TEMPERATURE_MODIFY: + Utilities::Rxn_read_modify(Rxn_temperature_map, Rxn_new_temperature, + this); + break; + // case LAST_C_KEYWORD + 22: //reaction_temperature_modify + // keyword[LAST_C_KEYWORD + 22].keycount++; + // read_reaction_temperature_modify(); + // break; + case Keywords::KEY_REACTION_PRESSURE: + read_reaction_pressure(); + break; + case Keywords::KEY_REACTION_PRESSURE_RAW: + Utilities::Rxn_read_raw(Rxn_pressure_map, Rxn_new_pressure, this); + break; + case Keywords::KEY_REACTION_PRESSURE_MODIFY: + Utilities::Rxn_read_modify(Rxn_pressure_map, Rxn_new_pressure, this); + break; + default: + error_msg("Error in keyword switch", STOP); + break; + } + } +END_OF_SIMULATION_INPUT: + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_exchange_species(void) +int Phreeqc::read_exchange_species(void) /* ---------------------------------------------------------------------- */ { -/* - * Read data for exchange species, parse equations - */ - int i; - int association; - char token[MAX_LENGTH]; - const char* cptr; - class phase *phase_ptr; + /* + * Read data for exchange species, parse equations + */ + int i; + int association; + char token[MAX_LENGTH]; + const char *cptr; + class phase *phase_ptr; - class species *s_ptr; - const class elt_list *next_elt; - //LDBLE exchange_coef; - LDBLE offset; + class species *s_ptr; + const class elt_list *next_elt; + // LDBLE exchange_coef; + LDBLE offset; - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "no_check", /* 0 */ - "check", /* 1 */ - "mb", /* 2 */ - "mass_balance", /* 3 */ - "log_k", /* 4 */ - "logk", /* 5 */ - "delta_h", /* 6 */ - "deltah", /* 7 */ - "analytical_expression", /* 8 */ - "a_e", /* 9 */ - "ae", /* 10 */ - "mole_balance", /* 11 */ - "gamma", /* 12 */ - "davies", /* 13 */ - "offset", /* 14 */ - "llnl_gamma", /* 15 */ - "add_logk", /* 16 */ - "add_log_k", /* 17 */ - "add_constant", /* 18 */ - "vm" /* 19, molar volume, must replace delta_v */ - }; - int count_opt_list = 20; + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "no_check", /* 0 */ + "check", /* 1 */ + "mb", /* 2 */ + "mass_balance", /* 3 */ + "log_k", /* 4 */ + "logk", /* 5 */ + "delta_h", /* 6 */ + "deltah", /* 7 */ + "analytical_expression", /* 8 */ + "a_e", /* 9 */ + "ae", /* 10 */ + "mole_balance", /* 11 */ + "gamma", /* 12 */ + "davies", /* 13 */ + "offset", /* 14 */ + "llnl_gamma", /* 15 */ + "add_logk", /* 16 */ + "add_log_k", /* 17 */ + "add_constant", /* 18 */ + "vm" /* 19, molar volume, must replace delta_v */ + }; + int count_opt_list = 20; - association = TRUE; - s_ptr = NULL; -/* - * Read eqn from file and call parser - */ - opt_save = OPTION_DEFAULT; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in EXCHANGE_SPECIES keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* no_check */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->check_equation = FALSE; - break; - case 1: /* check */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->check_equation = TRUE; - break; - case 2: /* mb */ - case 3: /* mass_balance */ - case 11: /* mole_balance */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - count_elts = 0; - paren_count = 0; - copy_token(token, &next_char, &i); - s_ptr->mole_balance = string_hsave(token); - cptr = token; - get_secondary_in_species(&cptr, 1.0); - s_ptr->next_secondary.clear(); - s_ptr->next_secondary = elt_list_vsave(); -/* debug - for (i = 0; i < count_elts; i++) { - output_msg(sformatf("%s\t%f\n", elt_list[i].elt->name, - elt_list[i].coef)); - } - */ - opt_save = OPTION_DEFAULT; - break; - case 4: /* log_k */ - case 5: /* logk */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_log_k_only(next_char, &s_ptr->logk[0]); - opt_save = OPTION_DEFAULT; - break; - case 6: /* delta_h */ - case 7: /* deltah */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_delta_h_only(next_char, &s_ptr->logk[1], - &s_ptr->original_units); - opt_save = OPTION_DEFAULT; - break; - case 8: /* analytical_expression */ - case 9: /* a_e */ - case 10: /* ae */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_analytical_expression_only(next_char, &(s_ptr->logk[T_A1])); - opt_save = OPTION_DEFAULT; - break; - case 12: /* gamma */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->exch_gflag = 2; - s_ptr->a_f = 0; - i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT, &s_ptr->dha, - &s_ptr->dhb, &s_ptr->a_f); - if (i < 2) - { - error_string = sformatf( "Expecting 2 activity-" - "coefficient parameters, a and b."); - warning_msg(error_string); - } - if (s_ptr->dha == 0 && s_ptr->dhb == 0) - { - s_ptr->dhb = 99.9; - s_ptr->exch_gflag = 1; - } - opt_save = OPTION_DEFAULT; - break; - case 13: /* davies */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->exch_gflag = 1; - s_ptr->dha = 0; - s_ptr->dhb = 99.9; - opt_save = OPTION_DEFAULT; - break; - case 14: /* offset */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - if (sscanf(next_char, SCANFORMAT, &offset) != 1) - { - error_msg("No offset for log K given", STOP); - } - s_ptr->logk[0] += offset; - opt_save = OPTION_DEFAULT; - break; - case 15: /* llnl_gamma */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->exch_gflag = 7; /* llnl D-H */ - i = sscanf(next_char, SCANFORMAT, &s_ptr->dha); - if (i < 1) - { - error_string = sformatf( - "Expecting activity-coefficient parameter, a."); - warning_msg(error_string); - } - opt_save = OPTION_DEFAULT; - break; - case 16: /* add_logk */ - case 17: /* add_log_k */ - { - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - size_t count_add_logk = s_ptr->add_logk.size(); - s_ptr->add_logk.resize(count_add_logk + 1); - /* read name */ - if (copy_token(token, &next_char, &i) == EMPTY) - { - input_error++; - error_string = sformatf( - "Expected the name of a NAMED_EXPRESSION."); - error_msg(error_string, CONTINUE); - break; - } - s_ptr->add_logk[count_add_logk].name = string_hsave(token); - /* read coef */ - i = sscanf(next_char, SCANFORMAT, - &s_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - s_ptr->add_logk[count_add_logk].coef = 1; - } - opt_save = OPTION_DEFAULT; - } - break; - case 18: /* add_constant */ - { - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - size_t count_add_logk = s_ptr->add_logk.size(); - s_ptr->add_logk.resize(count_add_logk + 1); - i = sscanf(next_char, SCANFORMAT, - &s_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - input_error++; - error_string = sformatf( - "Expected the constant to add for log_K definition."); - error_msg(error_string, CONTINUE); - break; - } - /* set name */ - s_ptr->add_logk[count_add_logk].name = - string_hsave("XconstantX"); - /* read coef */ - opt_save = OPTION_DEFAULT; - } - break; - case 19: /* vm, molar volume */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_vm_only(next_char, &s_ptr->logk[vm0], - &s_ptr->original_deltav_units); - opt_save = OPTION_DEFAULT; - break; + association = TRUE; + s_ptr = NULL; + /* + * Read eqn from file and call parser + */ + opt_save = OPTION_DEFAULT; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in EXCHANGE_SPECIES keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* no_check */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->check_equation = FALSE; + break; + case 1: /* check */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->check_equation = TRUE; + break; + case 2: /* mb */ + case 3: /* mass_balance */ + case 11: /* mole_balance */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + count_elts = 0; + paren_count = 0; + copy_token(token, &next_char, &i); + s_ptr->mole_balance = string_hsave(token); + cptr = token; + get_secondary_in_species(&cptr, 1.0); + s_ptr->next_secondary.clear(); + s_ptr->next_secondary = elt_list_vsave(); + /* debug + for (i = 0; i < count_elts; i++) { + output_msg(sformatf("%s\t%f\n", + elt_list[i].elt->name, elt_list[i].coef)); + } + */ + opt_save = OPTION_DEFAULT; + break; + case 4: /* log_k */ + case 5: /* logk */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_log_k_only(next_char, &s_ptr->logk[0]); + opt_save = OPTION_DEFAULT; + break; + case 6: /* delta_h */ + case 7: /* deltah */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_delta_h_only(next_char, &s_ptr->logk[1], &s_ptr->original_units); + opt_save = OPTION_DEFAULT; + break; + case 8: /* analytical_expression */ + case 9: /* a_e */ + case 10: /* ae */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_analytical_expression_only(next_char, &(s_ptr->logk[T_A1])); + opt_save = OPTION_DEFAULT; + break; + case 12: /* gamma */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->exch_gflag = 2; + s_ptr->a_f = 0; + i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT, &s_ptr->dha, + &s_ptr->dhb, &s_ptr->a_f); + if (i < 2) { + error_string = sformatf("Expecting 2 activity-" + "coefficient parameters, a and b."); + warning_msg(error_string); + } + if (s_ptr->dha == 0 && s_ptr->dhb == 0) { + s_ptr->dhb = 99.9; + s_ptr->exch_gflag = 1; + } + opt_save = OPTION_DEFAULT; + break; + case 13: /* davies */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->exch_gflag = 1; + s_ptr->dha = 0; + s_ptr->dhb = 99.9; + opt_save = OPTION_DEFAULT; + break; + case 14: /* offset */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + if (sscanf(next_char, SCANFORMAT, &offset) != 1) { + error_msg("No offset for log K given", STOP); + } + s_ptr->logk[0] += offset; + opt_save = OPTION_DEFAULT; + break; + case 15: /* llnl_gamma */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->exch_gflag = 7; /* llnl D-H */ + i = sscanf(next_char, SCANFORMAT, &s_ptr->dha); + if (i < 1) { + error_string = sformatf("Expecting activity-coefficient parameter, a."); + warning_msg(error_string); + } + opt_save = OPTION_DEFAULT; + break; + case 16: /* add_logk */ + case 17: /* add_log_k */ + { + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + size_t count_add_logk = s_ptr->add_logk.size(); + s_ptr->add_logk.resize(count_add_logk + 1); + /* read name */ + if (copy_token(token, &next_char, &i) == EMPTY) { + input_error++; + error_string = sformatf("Expected the name of a NAMED_EXPRESSION."); + error_msg(error_string, CONTINUE); + break; + } + s_ptr->add_logk[count_add_logk].name = string_hsave(token); + /* read coef */ + i = sscanf(next_char, SCANFORMAT, &s_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + s_ptr->add_logk[count_add_logk].coef = 1; + } + opt_save = OPTION_DEFAULT; + } break; + case 18: /* add_constant */ + { + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + size_t count_add_logk = s_ptr->add_logk.size(); + s_ptr->add_logk.resize(count_add_logk + 1); + i = sscanf(next_char, SCANFORMAT, &s_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + input_error++; + error_string = + sformatf("Expected the constant to add for log_K definition."); + error_msg(error_string, CONTINUE); + break; + } + /* set name */ + s_ptr->add_logk[count_add_logk].name = string_hsave("XconstantX"); + /* read coef */ + opt_save = OPTION_DEFAULT; + } break; + case 19: /* vm, molar volume */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_vm_only(next_char, &s_ptr->logk[vm0], &s_ptr->original_deltav_units); + opt_save = OPTION_DEFAULT; + break; - case OPTION_DEFAULT: - /* - * Get exchange species information and parse equation - */ - { - s_ptr = NULL; - std::vector new_elt_list; - if (parse_eq(line, new_elt_list, association) == ERROR) - { - parse_error++; - error_msg("Parsing equation.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - /* - * Get pointer to each species in the reaction, store new species if necessary - */ - trxn.token[0].s = s_store(trxn.token[0].name, trxn.token[0].z, TRUE); - for (i = 1; i < count_trxn; i++) - { - trxn.token[i].s = s_store(trxn.token[i].name, trxn.token[i].z, FALSE); - } - /* - * Save element list and carbon, hydrogen, and oxygen in species - */ - trxn.token[0].s->next_elt = new_elt_list; - next_elt = &trxn.token[0].s->next_elt[0]; - for (; next_elt->elt != NULL; next_elt++) - { - if (strcmp(next_elt->elt->name, "C") == 0) - { - trxn.token[0].s->carbon = next_elt->coef; - } - if (strcmp(next_elt->elt->name, "H") == 0) - { - trxn.token[0].s->h = next_elt->coef; - } - if (strcmp(next_elt->elt->name, "O") == 0) - { - trxn.token[0].s->o = next_elt->coef; - } - } - /* - * Copy reaction to reaction for species - */ - trxn_copy(trxn.token[0].s->rxn); - /* - * Set type for species - */ - trxn.token[0].s->type = EX; - s_ptr = trxn.token[0].s; - /* - * Set gamma data - */ - s_ptr->gflag = 4; - s_ptr->exch_gflag = 3; - s_ptr->dha = 0.0; - s_ptr->dhb = 0.0; - opt_save = OPTION_DEFAULT; - /* - * Save as a phase for inverse modeling only - */ - phase_ptr = phase_store(s_ptr->name); - if (phase_ptr == NULL) - { - input_error++; - error_string = sformatf("Copying exchange to phases."); - error_msg(error_string, CONTINUE); - } - else - { - phase_ptr->formula = s_ptr->name; - phase_ptr->check_equation = FALSE; - phase_ptr->type = EX; - phase_ptr->next_elt = s_ptr->next_elt; - phase_ptr->rxn = s_ptr->rxn; - } - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + case OPTION_DEFAULT: + /* + * Get exchange species information and parse equation + */ + { + s_ptr = NULL; + std::vector new_elt_list; + if (parse_eq(line, new_elt_list, association) == ERROR) { + parse_error++; + error_msg("Parsing equation.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + /* + * Get pointer to each species in the reaction, store new species if + * necessary + */ + trxn.token[0].s = s_store(trxn.token[0].name, trxn.token[0].z, TRUE); + for (i = 1; i < count_trxn; i++) { + trxn.token[i].s = s_store(trxn.token[i].name, trxn.token[i].z, FALSE); + } + /* + * Save element list and carbon, hydrogen, and oxygen in species + */ + trxn.token[0].s->next_elt = new_elt_list; + next_elt = &trxn.token[0].s->next_elt[0]; + for (; next_elt->elt != NULL; next_elt++) { + if (strcmp(next_elt->elt->name, "C") == 0) { + trxn.token[0].s->carbon = next_elt->coef; + } + if (strcmp(next_elt->elt->name, "H") == 0) { + trxn.token[0].s->h = next_elt->coef; + } + if (strcmp(next_elt->elt->name, "O") == 0) { + trxn.token[0].s->o = next_elt->coef; + } + } + /* + * Copy reaction to reaction for species + */ + trxn_copy(trxn.token[0].s->rxn); + /* + * Set type for species + */ + trxn.token[0].s->type = EX; + s_ptr = trxn.token[0].s; + /* + * Set gamma data + */ + s_ptr->gflag = 4; + s_ptr->exch_gflag = 3; + s_ptr->dha = 0.0; + s_ptr->dhb = 0.0; + opt_save = OPTION_DEFAULT; + /* + * Save as a phase for inverse modeling only + */ + phase_ptr = phase_store(s_ptr->name); + if (phase_ptr == NULL) { + input_error++; + error_string = sformatf("Copying exchange to phases."); + error_msg(error_string, CONTINUE); + } else { + phase_ptr->formula = s_ptr->name; + phase_ptr->check_equation = FALSE; + phase_ptr->type = EX; + phase_ptr->next_elt = s_ptr->next_elt; + phase_ptr->rxn = s_ptr->rxn; + } + } + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_exchange(void) +int Phreeqc::read_exchange(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads exchange data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int n_user; - LDBLE conc; - const char* cptr; - int return_value, opt; - const char* next_char; - const char *opt_list[] = { - "equilibrate", /* 0 */ - "equil", /* 1 */ - "pitzer_exchange_gammas", /* 2 */ - "exchange_gammas", /* 3 */ - "gammas", /* 4 */ - "equilibrium" /* 5 */ - }; - int count_opt_list = 6; -/* - * kin_exch is for exchangers, related to kinetically reacting minerals - * they are defined if "sites" is followed by mineral name: - * Z Manganite ('equi' or 'kine') 0.25 - * ^Name ^equi or kinetic mineral ^switch ^prop.factor - */ -/* - * Default values + n_user, description - */ - cxxExchange temp_exchange; - cptr = line; - temp_exchange.read_number_description(cptr); - n_user = temp_exchange.Get_n_user(); - cxxExchComp *comp_ptr = NULL; - temp_exchange.Set_new_def(true); -/* - * Set use data - */ - if (use.Get_exchange_in() == FALSE) - { - use.Set_exchange_in(true); - use.Set_n_exchange_user(n_user); - } -/* - * Read exchange data - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in EXCHANGE keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* equilibrate */ - case 1: /* equil */ - case 5: /* equilibrium */ - /* - * Read solution to equilibrate with - */ - for (;;) - { - std::string token; - int i = copy_token(token, &next_char); - if (i == DIGIT) - { - int n_solution; - (void)sscanf(token.c_str(), "%d", &n_solution); - temp_exchange.Set_n_solution(n_solution); - temp_exchange.Set_new_def(true); - temp_exchange.Set_solution_equilibria(true); - break; - } - if (i == EMPTY) - { - error_msg - ("Expected a solution number with which to equilibrate exchanger.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - break; - case 2: /* pitzer_exchange_gammas */ - case 3: /* exchange_gammas */ - case 4: /* gammas */ - temp_exchange.Set_pitzer_exchange_gammas( - get_true_false(next_char, TRUE) == TRUE); - break; - case OPTION_DEFAULT: - { - std::string token; - cptr = line; - int i = copy_token(token, &cptr); - /* - * Species formula is stored in token - */ - if (i != UPPER && token[0] != '[') - { /* maybe a bit more clear? */ - error_string = sformatf( - "Expected exchanger name to begin with a capital letter, but found:\n %s", - line_save); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - cxxExchComp temp_comp(this->phrq_io); - temp_exchange.Get_exchange_comps().push_back(temp_comp); - comp_ptr = &(temp_exchange.Get_exchange_comps().back()); - comp_ptr->Set_formula(token.c_str()); - prev_next_char = cptr; - std::string token1; - i = copy_token(token1, &cptr); - if (i == DIGIT) - { - /* - * Read exchange concentration - */ + /* + * Reads exchange data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int n_user; + LDBLE conc; + const char *cptr; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "equilibrate", /* 0 */ + "equil", /* 1 */ + "pitzer_exchange_gammas", /* 2 */ + "exchange_gammas", /* 3 */ + "gammas", /* 4 */ + "equilibrium" /* 5 */ + }; + int count_opt_list = 6; + /* + * kin_exch is for exchangers, related to kinetically reacting minerals + * they are defined if "sites" is followed by mineral name: + * Z Manganite ('equi' or 'kine') 0.25 + * ^Name ^equi or kinetic mineral ^switch ^prop.factor + */ + /* + * Default values + n_user, description + */ + cxxExchange temp_exchange; + cptr = line; + temp_exchange.read_number_description(cptr); + n_user = temp_exchange.Get_n_user(); + cxxExchComp *comp_ptr = NULL; + temp_exchange.Set_new_def(true); + /* + * Set use data + */ + if (use.Get_exchange_in() == FALSE) { + use.Set_exchange_in(true); + use.Set_n_exchange_user(n_user); + } + /* + * Read exchange data + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in EXCHANGE keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* equilibrate */ + case 1: /* equil */ + case 5: /* equilibrium */ + /* + * Read solution to equilibrate with + */ + for (;;) { + std::string token; + int i = copy_token(token, &next_char); + if (i == DIGIT) { + int n_solution; + (void)sscanf(token.c_str(), "%d", &n_solution); + temp_exchange.Set_n_solution(n_solution); + temp_exchange.Set_new_def(true); + temp_exchange.Set_solution_equilibria(true); + break; + } + if (i == EMPTY) { + error_msg( + "Expected a solution number with which to equilibrate exchanger.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } + break; + case 2: /* pitzer_exchange_gammas */ + case 3: /* exchange_gammas */ + case 4: /* gammas */ + temp_exchange.Set_pitzer_exchange_gammas( + get_true_false(next_char, TRUE) == TRUE); + break; + case OPTION_DEFAULT: { + std::string token; + cptr = line; + int i = copy_token(token, &cptr); + /* + * Species formula is stored in token + */ + if (i != UPPER && token[0] != '[') { /* maybe a bit more clear? */ + error_string = sformatf("Expected exchanger name to begin with a " + "capital letter, but found:\n %s", + line_save); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + cxxExchComp temp_comp(this->phrq_io); + temp_exchange.Get_exchange_comps().push_back(temp_comp); + comp_ptr = &(temp_exchange.Get_exchange_comps().back()); + comp_ptr->Set_formula(token.c_str()); + prev_next_char = cptr; + std::string token1; + i = copy_token(token1, &cptr); + if (i == DIGIT) { + /* + * Read exchange concentration + */ - /* exchanger conc. is read directly .. */ - if (sscanf(token1.c_str(), SCANFORMAT, &conc) < 1) - { - error_string = sformatf( - "Expected concentration of exchanger, but found:\n %s", - line_save); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - prev_next_char = cptr; - int j = copy_token(token1, &cptr); - if (j == UPPER || j == LOWER) - { - comp_ptr->Set_rate_name(token1.c_str()); - if (copy_token(token1, &cptr) != DIGIT) - { - error_string = sformatf( - "Expected a coefficient to relate exchange to kinetic reaction, but found:\n %s", - prev_next_char); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - LDBLE p; - (void)sscanf(token1.c_str(), SCANFORMAT, &p); - comp_ptr->Set_phase_proportion(p); - } - /* - * Read equilibrium phase name or kinetics rate name - */ - } - else if (i != EMPTY) - { + /* exchanger conc. is read directly .. */ + if (sscanf(token1.c_str(), SCANFORMAT, &conc) < 1) { + error_string = + sformatf("Expected concentration of exchanger, but found:\n %s", + line_save); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + prev_next_char = cptr; + int j = copy_token(token1, &cptr); + if (j == UPPER || j == LOWER) { + comp_ptr->Set_rate_name(token1.c_str()); + if (copy_token(token1, &cptr) != DIGIT) { + error_string = sformatf("Expected a coefficient to relate exchange " + "to kinetic reaction, but found:\n %s", + prev_next_char); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + LDBLE p; + (void)sscanf(token1.c_str(), SCANFORMAT, &p); + comp_ptr->Set_phase_proportion(p); + } + /* + * Read equilibrium phase name or kinetics rate name + */ + } else if (i != EMPTY) { - /* exchanger conc. is related to mineral or kinetics */ - comp_ptr->Set_phase_name(token1.c_str()); - prev_next_char = cptr; - int j = copy_token(token1, &cptr); - if (j != DIGIT) - { - if (token1[0] == 'K' || token1[0] == 'k') - { - comp_ptr->Set_rate_name(comp_ptr->Get_phase_name().c_str()); - comp_ptr->Set_phase_name(""); - } - else if (token1[0] != 'E' && token1[0] != 'e') - { - error_string = sformatf( - "Character string expected to be 'equilibrium_phase' or 'kinetics'\n to relate exchange to mineral or kinetic reaction, but found:\n %s", - prev_next_char); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - prev_next_char = cptr; - j = copy_token(token1, &cptr); - } + /* exchanger conc. is related to mineral or kinetics */ + comp_ptr->Set_phase_name(token1.c_str()); + prev_next_char = cptr; + int j = copy_token(token1, &cptr); + if (j != DIGIT) { + if (token1[0] == 'K' || token1[0] == 'k') { + comp_ptr->Set_rate_name(comp_ptr->Get_phase_name().c_str()); + comp_ptr->Set_phase_name(""); + } else if (token1[0] != 'E' && token1[0] != 'e') { + error_string = + sformatf("Character string expected to be 'equilibrium_phase' " + "or 'kinetics'\n to relate exchange to mineral or " + "kinetic reaction, but found:\n %s", + prev_next_char); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + prev_next_char = cptr; + j = copy_token(token1, &cptr); + } + if (j != DIGIT) { + error_string = + sformatf("Expected a coefficient to relate exchanger to mineral " + "or kinetic reaction, but found:\n %s", + prev_next_char); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + LDBLE p; + (void)sscanf(token1.c_str(), SCANFORMAT, &p); + comp_ptr->Set_phase_proportion(p); + /* real conc must be defined in tidy_model */ + conc = 1.0; + } else { + error_msg("Expected concentration of exchanger, mineral name, or " + "kinetic reaction name.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + /* + * Accumulate elements in elt_list + */ + count_elts = 0; + paren_count = 0; + std::string formula = token.c_str(); + cptr = formula.c_str(); + get_elts_in_species(&cptr, conc); - if (j != DIGIT) - { - error_string = sformatf( - "Expected a coefficient to relate exchanger to mineral or kinetic reaction, but found:\n %s", - prev_next_char); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - LDBLE p; - (void)sscanf(token1.c_str(), SCANFORMAT, &p); - comp_ptr->Set_phase_proportion(p); - /* real conc must be defined in tidy_model */ - conc = 1.0; - } - else - { - error_msg - ("Expected concentration of exchanger, mineral name, or kinetic reaction name.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - /* - * Accumulate elements in elt_list - */ - count_elts = 0; - paren_count = 0; - std::string formula = token.c_str(); - cptr = formula.c_str(); - get_elts_in_species(&cptr, conc); - - /* - * save formula for adjusting number of exchange sites - */ - cptr = formula.c_str(); - std::string name; - LDBLE z; - int l; - get_token(&cptr, name, &z, &l); - comp_ptr->Set_formula_z(z); - /* - * Save elt_list - */ - comp_ptr->Set_totals(elt_list_NameDouble()); - comp_ptr->Set_charge_balance(0.0); - } - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - Rxn_exchange_map[n_user] = temp_exchange; - Rxn_new_exchange.insert(n_user); - return (return_value); + /* + * save formula for adjusting number of exchange sites + */ + cptr = formula.c_str(); + std::string name; + LDBLE z; + int l; + get_token(&cptr, name, &z, &l); + comp_ptr->Set_formula_z(z); + /* + * Save elt_list + */ + comp_ptr->Set_totals(elt_list_NameDouble()); + comp_ptr->Set_charge_balance(0.0); + } + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + Rxn_exchange_map[n_user] = temp_exchange; + Rxn_new_exchange.insert(n_user); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_exchange_master_species(void) +int Phreeqc::read_exchange_master_species(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads master species data from data file or input file - */ - int j, l; - const char* cptr, *cptr1; - LDBLE l_z; - class element *elts_ptr; - class species *s_ptr; - char token[MAX_LENGTH]; - for (;;) - { - j = check_line("Exchange species equation", FALSE, TRUE, TRUE, TRUE); - if (j == EOF || j == KEYWORD) - { - break; - } -/* - * Get element name with valence, allocate space, store - */ - cptr = line; -/* - * Get element name and save pointer to character string - */ - if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[') - { - parse_error++; - error_msg("Reading element for master species.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } - /* - if (token[0] == '[') { - cptr1 = token; - get_elt(&cptr, element, &l); - Utilities::strcpy_safe(token, MAX_LENGTH, element); - } - */ - replace("(+", "(", token); -/* - * Delete master if it exists - */ - master_delete(token); -/* - * Increase pointer array, if necessary, and malloc space - */ - size_t count_master = master.size(); - master.resize(count_master + 1); - master[count_master] = master_alloc(); -/* - * Set type to EX - */ - master[count_master]->type = EX; -/* - * Save element name - */ - master[count_master]->elt = element_store(token); -/* - * Save pointer to species data for master species - */ - if ((copy_token(token, &cptr, &l) != UPPER) && - token[0] != '[' && (strcmp_nocase_arg1(token, "e-") != 0)) - { - parse_error++; - error_msg("Reading master species name.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } - s_ptr = s_search(token); - if (s_ptr != NULL) - { - master[count_master]->s = s_ptr; - } - else - { - cptr1 = token; - std::string token1; - get_token(&cptr1, token1, &l_z, &l); - master[count_master]->s = s_store(token1.c_str(), l_z, FALSE); - } -/* - * MAKE LISTS OF PRIMARY AND SECONDARY MASTER SPECIES - */ - master[count_master]->primary = TRUE; - if (strcmp(master[count_master]->elt->name, "E") != 0) - { - elts_ptr = element_store(master[count_master]->elt->name); - elts_ptr->gfw = 0.0; - } - } - return (j); + /* + * Reads master species data from data file or input file + */ + int j, l; + const char *cptr, *cptr1; + LDBLE l_z; + class element *elts_ptr; + class species *s_ptr; + char token[MAX_LENGTH]; + for (;;) { + j = check_line("Exchange species equation", FALSE, TRUE, TRUE, TRUE); + if (j == EOF || j == KEYWORD) { + break; + } + /* + * Get element name with valence, allocate space, store + */ + cptr = line; + /* + * Get element name and save pointer to character string + */ + if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[') { + parse_error++; + error_msg("Reading element for master species.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } + /* + if (token[0] == '[') { + cptr1 = token; + get_elt(&cptr, element, &l); + Utilities::strcpy_safe(token, MAX_LENGTH, element); + } + */ + replace("(+", "(", token); + /* + * Delete master if it exists + */ + master_delete(token); + /* + * Increase pointer array, if necessary, and malloc space + */ + size_t count_master = master.size(); + master.resize(count_master + 1); + master[count_master] = master_alloc(); + /* + * Set type to EX + */ + master[count_master]->type = EX; + /* + * Save element name + */ + master[count_master]->elt = element_store(token); + /* + * Save pointer to species data for master species + */ + if ((copy_token(token, &cptr, &l) != UPPER) && token[0] != '[' && + (strcmp_nocase_arg1(token, "e-") != 0)) { + parse_error++; + error_msg("Reading master species name.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } + s_ptr = s_search(token); + if (s_ptr != NULL) { + master[count_master]->s = s_ptr; + } else { + cptr1 = token; + std::string token1; + get_token(&cptr1, token1, &l_z, &l); + master[count_master]->s = s_store(token1.c_str(), l_z, FALSE); + } + /* + * MAKE LISTS OF PRIMARY AND SECONDARY MASTER SPECIES + */ + master[count_master]->primary = TRUE; + if (strcmp(master[count_master]->elt->name, "E") != 0) { + elts_ptr = element_store(master[count_master]->elt->name); + elts_ptr->gfw = 0.0; + } + } + return (j); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_gas_phase(void) +int Phreeqc::read_gas_phase(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads gas phase data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int i, j, l; - int n_user; - const char* cptr; - char token[MAX_LENGTH]; - cxxGasPhase temp_gas_phase(this->phrq_io); - int return_value, opt; - const char* next_char; - const char *opt_list[] = { - "pressure", /* 0 */ - "volume", /* 1 */ - "temp", /* 2 */ - "temperature", /* 3 */ - "fixed_pressure", /* 4 */ - "fixed_volume", /* 5 */ - "equilibrium", /* 6 */ - "equilibrate", /* 7 */ - "equil" /* 8 */ - }; - int count_opt_list = 9; + /* + * Reads gas phase data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int i, j, l; + int n_user; + const char *cptr; + char token[MAX_LENGTH]; + cxxGasPhase temp_gas_phase(this->phrq_io); + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "pressure", /* 0 */ + "volume", /* 1 */ + "temp", /* 2 */ + "temperature", /* 3 */ + "fixed_pressure", /* 4 */ + "fixed_volume", /* 5 */ + "equilibrium", /* 6 */ + "equilibrate", /* 7 */ + "equil" /* 8 */ + }; + int count_opt_list = 9; - cptr = line; - temp_gas_phase.read_number_description(cptr); - n_user = temp_gas_phase.Get_n_user(); - temp_gas_phase.Set_new_def(true); -/* - * Set use data to first read - */ - if (use.Get_gas_phase_in() == FALSE) - { - use.Set_gas_phase_in(true); - use.Set_n_gas_phase_user(n_user); - } -/* - * Read phases - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in GAS_PHASE keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* pressure */ - (void)sscanf(next_char, SCANFORMAT, &dummy); - temp_gas_phase.Set_total_p(dummy); - break; - case 1: /* Volume */ - (void)sscanf(next_char, SCANFORMAT, &dummy); - temp_gas_phase.Set_volume(dummy); - break; - case 2: /* Temperature */ - case 3: - j = sscanf(next_char, SCANFORMAT, &dummy); - if (j == 1) - { - temp_gas_phase.Set_temperature(dummy + 273.15); - } - break; - case 4: /* fixed_pressure */ - temp_gas_phase.Set_type(cxxGasPhase::GP_PRESSURE); - break; - case 5: /* fixed_volume */ - temp_gas_phase.Set_type(cxxGasPhase::GP_VOLUME); - break; - case 6: /* equilibrate */ - case 7: /* equilibrium */ - case 8: /* equil */ -/* - * Read solution to equilibrate with - */ - for (;;) - { - i = copy_token(token, &next_char, &l); - if (i == DIGIT) - { - (void)sscanf(token, "%d", &l); - temp_gas_phase.Set_n_solution(l); - temp_gas_phase.Set_new_def(true); - temp_gas_phase.Set_solution_equilibria(true); - break; - } - if (i == EMPTY) - { - error_msg - ("Expected a solution number with which to equilibrate gas phase.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - break; - case OPTION_DEFAULT: - { - cxxGasComp temp_comp; - /* - * Read name - */ - cptr = line; - copy_token(token, &cptr, &l); - temp_comp.Set_phase_name(token); - if ((j = copy_token(token, &cptr, &l)) == EMPTY) - { - temp_comp.Set_p_read(NAN); - temp_gas_phase.Get_gas_comps().push_back(temp_comp); - break; - } - /* - * Read initial partial pressure of gas - */ + cptr = line; + temp_gas_phase.read_number_description(cptr); + n_user = temp_gas_phase.Get_n_user(); + temp_gas_phase.Set_new_def(true); + /* + * Set use data to first read + */ + if (use.Get_gas_phase_in() == FALSE) { + use.Set_gas_phase_in(true); + use.Set_n_gas_phase_user(n_user); + } + /* + * Read phases + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in GAS_PHASE keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* pressure */ + (void)sscanf(next_char, SCANFORMAT, &dummy); + temp_gas_phase.Set_total_p(dummy); + break; + case 1: /* Volume */ + (void)sscanf(next_char, SCANFORMAT, &dummy); + temp_gas_phase.Set_volume(dummy); + break; + case 2: /* Temperature */ + case 3: + j = sscanf(next_char, SCANFORMAT, &dummy); + if (j == 1) { + temp_gas_phase.Set_temperature(dummy + 273.15); + } + break; + case 4: /* fixed_pressure */ + temp_gas_phase.Set_type(cxxGasPhase::GP_PRESSURE); + break; + case 5: /* fixed_volume */ + temp_gas_phase.Set_type(cxxGasPhase::GP_VOLUME); + break; + case 6: /* equilibrate */ + case 7: /* equilibrium */ + case 8: /* equil */ + /* + * Read solution to equilibrate with + */ + for (;;) { + i = copy_token(token, &next_char, &l); + if (i == DIGIT) { + (void)sscanf(token, "%d", &l); + temp_gas_phase.Set_n_solution(l); + temp_gas_phase.Set_new_def(true); + temp_gas_phase.Set_solution_equilibria(true); + break; + } + if (i == EMPTY) { + error_msg( + "Expected a solution number with which to equilibrate gas phase.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } + break; + case OPTION_DEFAULT: { + cxxGasComp temp_comp; + /* + * Read name + */ + cptr = line; + copy_token(token, &cptr, &l); + temp_comp.Set_phase_name(token); + if ((j = copy_token(token, &cptr, &l)) == EMPTY) { + temp_comp.Set_p_read(NAN); + temp_gas_phase.Get_gas_comps().push_back(temp_comp); + break; + } + /* + * Read initial partial pressure of gas + */ - j = sscanf(token, SCANFORMAT, &dummy); - - if (j != 1) - { - error_msg("Expected partial pressure of gas in gas phase.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else - { - temp_comp.Set_p_read(dummy); - temp_gas_phase.Get_gas_comps().push_back(temp_comp); - } - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } + j = sscanf(token, SCANFORMAT, &dummy); - // sort components - std::map gc; - for (size_t i = 0; i < temp_gas_phase.Get_gas_comps().size(); i++) - { - cxxGasComp *gc_ptr = &(temp_gas_phase.Get_gas_comps()[i]); - gc[gc_ptr->Get_phase_name()] = *gc_ptr; - } - std::vector vgc; - std::map::iterator it = gc.begin(); - for ( ; it != gc.end(); it++) - { - vgc.push_back(it->second); - } - temp_gas_phase.Set_gas_comps(vgc); + if (j != 1) { + error_msg("Expected partial pressure of gas in gas phase.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else { + temp_comp.Set_p_read(dummy); + temp_gas_phase.Get_gas_comps().push_back(temp_comp); + } + } break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + // sort components + std::map gc; + for (size_t i = 0; i < temp_gas_phase.Get_gas_comps().size(); i++) { + cxxGasComp *gc_ptr = &(temp_gas_phase.Get_gas_comps()[i]); + gc[gc_ptr->Get_phase_name()] = *gc_ptr; + } + std::vector vgc; + std::map::iterator it = gc.begin(); + for (; it != gc.end(); it++) { + vgc.push_back(it->second); + } + temp_gas_phase.Set_gas_comps(vgc); - Rxn_gas_phase_map[n_user] = temp_gas_phase; - Rxn_new_gas_phase.insert(n_user); - return (return_value); + Rxn_gas_phase_map[n_user] = temp_gas_phase; + Rxn_new_gas_phase.insert(n_user); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_inverse(void) +int Phreeqc::read_inverse(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads data for mass_balance calculations - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int n, j; - int n_user, n_user_end; - const char* cptr; - char *description; - LDBLE range_max, inv_tol, water_uncertainty; + /* + * Reads data for mass_balance calculations + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int n, j; + int n_user, n_user_end; + const char *cptr; + char *description; + LDBLE range_max, inv_tol, water_uncertainty; - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "solutions", /* 0 */ - "uncertainty", /* 1 */ - "uncertainties", /* 2 */ - "balances", /* 3 */ - "phase_data", /* 4 */ - "range", /* 5 */ - "minimal", /* 6 */ - "minimum", /* 7 */ - "balance", /* 8 */ - "bal", /* 9 */ - "sol", /* 10 */ - "phases", /* 11 */ - "ranges", /* 12 */ - "tolerance", /* 13 */ - "u_water", /* 14 */ - "uncertainty_water", /* 15 */ - "force", /* 16 */ - "force_solution", /* 17 */ - "force_solutions", /* 18 */ - "isotopes", /* 19 */ - "mineral_water", /* 20 */ - "phase", /* 21 */ - "multiple_precision", /* 22 */ - "mp_tolerance", /* 23 */ - "censor_mp", /* 24 */ - "lon_netpath", /* 25 */ - "pat_netpath" /* 26 */ - }; - int count_opt_list = 27; + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "solutions", /* 0 */ + "uncertainty", /* 1 */ + "uncertainties", /* 2 */ + "balances", /* 3 */ + "phase_data", /* 4 */ + "range", /* 5 */ + "minimal", /* 6 */ + "minimum", /* 7 */ + "balance", /* 8 */ + "bal", /* 9 */ + "sol", /* 10 */ + "phases", /* 11 */ + "ranges", /* 12 */ + "tolerance", /* 13 */ + "u_water", /* 14 */ + "uncertainty_water", /* 15 */ + "force", /* 16 */ + "force_solution", /* 17 */ + "force_solutions", /* 18 */ + "isotopes", /* 19 */ + "mineral_water", /* 20 */ + "phase", /* 21 */ + "multiple_precision", /* 22 */ + "mp_tolerance", /* 23 */ + "censor_mp", /* 24 */ + "lon_netpath", /* 25 */ + "pat_netpath" /* 26 */ + }; + int count_opt_list = 27; - cptr = line; -/* - * Read solution number and description - */ - read_number_description(cptr, &n_user, &n_user_end, &description); -/* - * Malloc space for solution data - */ - if (inverse_search(n_user, &n) != NULL) - { - inverse_delete(n); - } - inverse_alloc(); - n = count_inverse - 1; -/* - * Initialize structure and use - */ - inverse[n].new_def = TRUE; - inverse[n].n_user = n_user; - inverse[n].range = FALSE; - inverse[n].range_max = 1000.; - inverse[n].tolerance = 1e-10; - inverse[n].minimal = FALSE; - inverse[n].description = description; - inverse[n].water_uncertainty = 0.0; - inverse[n].mineral_water = TRUE; - inverse[n].mp = FALSE; - inverse[n].mp_tolerance = 1e-12; - inverse[n].mp_censor = 1e-20; - inverse[n].netpath = NULL; - inverse[n].pat = NULL; -/* - * Read data for inverse modeling - */ - opt_save = OPTION_ERROR; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = opt; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in INVERSE_MODELING keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* solutions */ - case 10: /* solution */ - read_vector_ints(&next_char, inverse[n].solns, TRUE); - inverse[n].count_solns = (int)inverse[n].solns.size(); - opt_save = OPTION_ERROR; - break; - case 1: /* uncertainty */ - case 2: /* uncertainties */ - read_vector_doubles(&next_char, inverse[n].uncertainties); - opt_save = OPTION_ERROR; - break; - case 3: /* balances */ - case 8: /* balance */ - case 9: /* bal */ - read_inv_balances(&(inverse[n]), next_char); - break; - case 4: /* phase_data */ - case 11: /* phases */ - case 21: /* phase */ - read_inv_phases(&(inverse[n]), next_char); - break; - case 5: /* range */ - case 12: /* ranges */ - inverse[n].range = TRUE; - j = sscanf(next_char, SCANFORMAT, &range_max); - if (j == 1) - { - inverse[n].range_max = range_max; - } - opt_save = OPTION_ERROR; - break; - case 6: /* minimal */ - case 7: /* minimum */ - inverse[n].minimal = TRUE; - opt_save = OPTION_ERROR; - break; - case 13: /* tolerance */ - j = sscanf(next_char, SCANFORMAT, &inv_tol); - if (j == 1) - { - inverse[n].tolerance = inv_tol; - } - opt_save = OPTION_ERROR; - break; - case 14: /* u_water */ - case 15: /* uncertainty_water */ - j = sscanf(next_char, SCANFORMAT, &water_uncertainty); - if (j == 1) - { - inverse[n].water_uncertainty = water_uncertainty; - } - opt_save = OPTION_ERROR; - break; - case 16: /* force */ - case 17: /* force_solution */ - case 18: /* force_solutions */ - inverse[n].force_solns.clear(); - read_vector_t_f(&next_char, inverse[n].force_solns); - opt_save = OPTION_ERROR; - break; - case 19: /* isotope values */ - read_inv_isotopes(&(inverse[n]), next_char); - break; - case 20: /* mineral_water */ - inverse[n].mineral_water = get_true_false(next_char, TRUE); - opt_save = OPTION_ERROR; - break; - case 22: /* multiple_precision */ - inverse[n].mp = get_true_false(next_char, TRUE); - opt_save = OPTION_ERROR; - break; - case 23: /* mp_tolerance */ - j = sscanf(next_char, SCANFORMAT, &inv_tol); - if (j == 1) - { - inverse[n].mp_tolerance = fabs(inv_tol); - } - opt_save = OPTION_ERROR; - break; - case 24: /* censor_mp */ - j = sscanf(next_char, SCANFORMAT, &inv_tol); - if (j == 1) - { - inverse[n].mp_censor = fabs(inv_tol); - } - opt_save = OPTION_ERROR; - break; - case 25: /* lon_netpath */ - { - std::string temp_name(next_char); - string_trim(temp_name); - if (temp_name.size() > 0) - { - inverse[n].netpath = string_hsave(temp_name.c_str()); - } - else - { - inverse[n].netpath = string_hsave("netpath"); - } - opt_save = OPTION_ERROR; - } - break; - case 26: /* pat_netpath */ - { - std::string temp_name(next_char); - string_trim(temp_name); - if (temp_name.size() > 0) - { - inverse[n].pat = string_hsave(temp_name.c_str()); - } - else - { - inverse[n].pat = string_hsave("netpath"); - } - opt_save = OPTION_ERROR; - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } -/* - * Default: soln 1 -> soln 2 - */ - if (inverse[n].count_solns == 0) - { - inverse[n].solns.push_back(1); - inverse[n].solns.push_back(2); - inverse[n].count_solns = 2; - } -/* - * Sort isotopes - */ - if (inverse[n].isotopes.size() > 1) - { - qsort(&inverse[n].isotopes[0], - inverse[n].isotopes.size(), - sizeof(class inv_isotope), inverse_isotope_compare); - } + cptr = line; + /* + * Read solution number and description + */ + read_number_description(cptr, &n_user, &n_user_end, &description); + /* + * Malloc space for solution data + */ + if (inverse_search(n_user, &n) != NULL) { + inverse_delete(n); + } + inverse_alloc(); + n = count_inverse - 1; + /* + * Initialize structure and use + */ + inverse[n].new_def = TRUE; + inverse[n].n_user = n_user; + inverse[n].range = FALSE; + inverse[n].range_max = 1000.; + inverse[n].tolerance = 1e-10; + inverse[n].minimal = FALSE; + inverse[n].description = description; + inverse[n].water_uncertainty = 0.0; + inverse[n].mineral_water = TRUE; + inverse[n].mp = FALSE; + inverse[n].mp_tolerance = 1e-12; + inverse[n].mp_censor = 1e-20; + inverse[n].netpath = NULL; + inverse[n].pat = NULL; + /* + * Read data for inverse modeling + */ + opt_save = OPTION_ERROR; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = opt; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in INVERSE_MODELING keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* solutions */ + case 10: /* solution */ + read_vector_ints(&next_char, inverse[n].solns, TRUE); + inverse[n].count_solns = (int)inverse[n].solns.size(); + opt_save = OPTION_ERROR; + break; + case 1: /* uncertainty */ + case 2: /* uncertainties */ + read_vector_doubles(&next_char, inverse[n].uncertainties); + opt_save = OPTION_ERROR; + break; + case 3: /* balances */ + case 8: /* balance */ + case 9: /* bal */ + read_inv_balances(&(inverse[n]), next_char); + break; + case 4: /* phase_data */ + case 11: /* phases */ + case 21: /* phase */ + read_inv_phases(&(inverse[n]), next_char); + break; + case 5: /* range */ + case 12: /* ranges */ + inverse[n].range = TRUE; + j = sscanf(next_char, SCANFORMAT, &range_max); + if (j == 1) { + inverse[n].range_max = range_max; + } + opt_save = OPTION_ERROR; + break; + case 6: /* minimal */ + case 7: /* minimum */ + inverse[n].minimal = TRUE; + opt_save = OPTION_ERROR; + break; + case 13: /* tolerance */ + j = sscanf(next_char, SCANFORMAT, &inv_tol); + if (j == 1) { + inverse[n].tolerance = inv_tol; + } + opt_save = OPTION_ERROR; + break; + case 14: /* u_water */ + case 15: /* uncertainty_water */ + j = sscanf(next_char, SCANFORMAT, &water_uncertainty); + if (j == 1) { + inverse[n].water_uncertainty = water_uncertainty; + } + opt_save = OPTION_ERROR; + break; + case 16: /* force */ + case 17: /* force_solution */ + case 18: /* force_solutions */ + inverse[n].force_solns.clear(); + read_vector_t_f(&next_char, inverse[n].force_solns); + opt_save = OPTION_ERROR; + break; + case 19: /* isotope values */ + read_inv_isotopes(&(inverse[n]), next_char); + break; + case 20: /* mineral_water */ + inverse[n].mineral_water = get_true_false(next_char, TRUE); + opt_save = OPTION_ERROR; + break; + case 22: /* multiple_precision */ + inverse[n].mp = get_true_false(next_char, TRUE); + opt_save = OPTION_ERROR; + break; + case 23: /* mp_tolerance */ + j = sscanf(next_char, SCANFORMAT, &inv_tol); + if (j == 1) { + inverse[n].mp_tolerance = fabs(inv_tol); + } + opt_save = OPTION_ERROR; + break; + case 24: /* censor_mp */ + j = sscanf(next_char, SCANFORMAT, &inv_tol); + if (j == 1) { + inverse[n].mp_censor = fabs(inv_tol); + } + opt_save = OPTION_ERROR; + break; + case 25: /* lon_netpath */ + { + std::string temp_name(next_char); + string_trim(temp_name); + if (temp_name.size() > 0) { + inverse[n].netpath = string_hsave(temp_name.c_str()); + } else { + inverse[n].netpath = string_hsave("netpath"); + } + opt_save = OPTION_ERROR; + } break; + case 26: /* pat_netpath */ + { + std::string temp_name(next_char); + string_trim(temp_name); + if (temp_name.size() > 0) { + inverse[n].pat = string_hsave(temp_name.c_str()); + } else { + inverse[n].pat = string_hsave("netpath"); + } + opt_save = OPTION_ERROR; + } break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + /* + * Default: soln 1 -> soln 2 + */ + if (inverse[n].count_solns == 0) { + inverse[n].solns.push_back(1); + inverse[n].solns.push_back(2); + inverse[n].count_solns = 2; + } + /* + * Sort isotopes + */ + if (inverse[n].isotopes.size() > 1) { + qsort(&inverse[n].isotopes[0], inverse[n].isotopes.size(), + sizeof(class inv_isotope), inverse_isotope_compare); + } - if (inverse[n].i_u.size() > 1) - { - qsort(&inverse[n].i_u[0], - inverse[n].i_u.size(), - (size_t) sizeof(class inv_isotope), inverse_isotope_compare); - } + if (inverse[n].i_u.size() > 1) { + qsort(&inverse[n].i_u[0], inverse[n].i_u.size(), + (size_t)sizeof(class inv_isotope), inverse_isotope_compare); + } - return (return_value); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_inv_balances(class inverse *inverse_ptr, const char* cptr) +int Phreeqc::read_inv_balances(class inverse *inverse_ptr, const char *cptr) /* ---------------------------------------------------------------------- */ { - int j, l; - char token[MAX_LENGTH]; -/* - * Read element name - */ - j = copy_token(token, &cptr, &l); - if (j == EMPTY) - { - return (OK); - } - else if (j == LOWER && strcmp_nocase_arg1(token, "ph") != 0) - { - error_msg("Expecting element name.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else if (strcmp_nocase_arg1(token, "ph") != 0) - { - size_t count_elts = inverse_ptr->elts.size(); - inverse_ptr->elts.resize(count_elts + 1); - replace("(+", "(", token); - inverse_ptr->elts[count_elts].name = string_hsave(token); -/* - * Read element uncertainties - */ - read_vector_doubles(&cptr, inverse_ptr->elts[count_elts].uncertainties); - } - else if (strcmp_nocase_arg1(token, "ph") == 0) - { - inverse_ptr->ph_uncertainties.clear(); - read_vector_doubles(&cptr, inverse_ptr->ph_uncertainties); - } - return (OK); + int j, l; + char token[MAX_LENGTH]; + /* + * Read element name + */ + j = copy_token(token, &cptr, &l); + if (j == EMPTY) { + return (OK); + } else if (j == LOWER && strcmp_nocase_arg1(token, "ph") != 0) { + error_msg("Expecting element name.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else if (strcmp_nocase_arg1(token, "ph") != 0) { + size_t count_elts = inverse_ptr->elts.size(); + inverse_ptr->elts.resize(count_elts + 1); + replace("(+", "(", token); + inverse_ptr->elts[count_elts].name = string_hsave(token); + /* + * Read element uncertainties + */ + read_vector_doubles(&cptr, inverse_ptr->elts[count_elts].uncertainties); + } else if (strcmp_nocase_arg1(token, "ph") == 0) { + inverse_ptr->ph_uncertainties.clear(); + read_vector_doubles(&cptr, inverse_ptr->ph_uncertainties); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_inv_isotopes(class inverse *inverse_ptr, const char* cptr) +int Phreeqc::read_inv_isotopes(class inverse *inverse_ptr, const char *cptr) /* ---------------------------------------------------------------------- */ { - int i, j, l, l1, l2; - LDBLE isotope_number; - char token[MAX_LENGTH], token1[MAX_LENGTH]; - const char* cptr1, *ptr2; - const char * redox_name, *element_name; -/* - * Read element name - */ - cptr1 = cptr; - j = copy_token(token, &cptr1, &l); -/* - * cptr1 is start of uncertainties - */ - if (j == EMPTY) - { - return (OK); - } - else if (j != DIGIT) - { - error_msg("Expecting isotope to begin with isotope number.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - return (ERROR); - } -/* - * Read isotope name - */ - ptr2 = token; - get_num(&ptr2, &isotope_number); - if (ptr2[0] == '\0' || isupper((int) ptr2[0]) == FALSE) - { - error_msg("Expecting element name.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - return (ERROR); - } + int i, j, l, l1, l2; + LDBLE isotope_number; + char token[MAX_LENGTH], token1[MAX_LENGTH]; + const char *cptr1, *ptr2; + const char *redox_name, *element_name; + /* + * Read element name + */ + cptr1 = cptr; + j = copy_token(token, &cptr1, &l); + /* + * cptr1 is start of uncertainties + */ + if (j == EMPTY) { + return (OK); + } else if (j != DIGIT) { + error_msg("Expecting isotope to begin with isotope number.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + return (ERROR); + } + /* + * Read isotope name + */ + ptr2 = token; + get_num(&ptr2, &isotope_number); + if (ptr2[0] == '\0' || isupper((int)ptr2[0]) == FALSE) { + error_msg("Expecting element name.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + return (ERROR); + } - /* redox state name with parentheses */ - redox_name = string_hsave(ptr2); + /* redox state name with parentheses */ + redox_name = string_hsave(ptr2); - copy_token(token, &ptr2, &l1); - replace("(", " ", token); - ptr2 = token; + copy_token(token, &ptr2, &l1); + replace("(", " ", token); + ptr2 = token; - /* element name, without parentheses */ - copy_token(token1, &ptr2, &l2); - element_name = string_hsave(token1); + /* element name, without parentheses */ + copy_token(token1, &ptr2, &l2); + element_name = string_hsave(token1); -/* - * add element name to inv_ptr->isotopes - */ - for (i = 0; i < inverse_ptr->isotopes.size(); i++) - { - if (element_name == inverse_ptr->isotopes[i].elt_name) - break; - } - if (i == inverse_ptr->isotopes.size()) - { - size_t count_isotopes = inverse_ptr->isotopes.size(); - inverse_ptr->isotopes.resize(count_isotopes + 1); - inverse_ptr->isotopes[count_isotopes].isotope_number = isotope_number; - inverse_ptr->isotopes[count_isotopes].elt_name = element_name; - inverse_ptr->isotopes[count_isotopes].uncertainties.clear(); - } -/* - * add redox state name to inv_ptr->i_u - */ - size_t count_i_u = inverse_ptr->i_u.size(); - inverse_ptr->i_u.resize(count_i_u + 1); - inverse_ptr->i_u[count_i_u].elt_name = redox_name; - inverse_ptr->i_u[count_i_u].isotope_number = isotope_number; -/* - * Read isotope uncertainties - */ - read_vector_doubles(&cptr1, inverse_ptr->i_u[count_i_u].uncertainties); - return (OK); + /* + * add element name to inv_ptr->isotopes + */ + for (i = 0; i < inverse_ptr->isotopes.size(); i++) { + if (element_name == inverse_ptr->isotopes[i].elt_name) + break; + } + if (i == inverse_ptr->isotopes.size()) { + size_t count_isotopes = inverse_ptr->isotopes.size(); + inverse_ptr->isotopes.resize(count_isotopes + 1); + inverse_ptr->isotopes[count_isotopes].isotope_number = isotope_number; + inverse_ptr->isotopes[count_isotopes].elt_name = element_name; + inverse_ptr->isotopes[count_isotopes].uncertainties.clear(); + } + /* + * add redox state name to inv_ptr->i_u + */ + size_t count_i_u = inverse_ptr->i_u.size(); + inverse_ptr->i_u.resize(count_i_u + 1); + inverse_ptr->i_u[count_i_u].elt_name = redox_name; + inverse_ptr->i_u[count_i_u].isotope_number = isotope_number; + /* + * Read isotope uncertainties + */ + read_vector_doubles(&cptr1, inverse_ptr->i_u[count_i_u].uncertainties); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_inv_phases(class inverse *inverse_ptr, const char* cptr) +int Phreeqc::read_inv_phases(class inverse *inverse_ptr, const char *cptr) /* ---------------------------------------------------------------------- */ { - int j, l; - char token[MAX_LENGTH], token1[MAX_LENGTH]; - const char* cptr1; - std::vector isotopes; -/* - * Read phase name - */ - j = copy_token(token, &cptr, &l); - if (j == EMPTY) - return (OK); + int j, l; + char token[MAX_LENGTH], token1[MAX_LENGTH]; + const char *cptr1; + std::vector isotopes; + /* + * Read phase name + */ + j = copy_token(token, &cptr, &l); + if (j == EMPTY) + return (OK); - size_t count_phases = inverse_ptr->phases.size(); - inverse_ptr->phases.resize(count_phases + 1); - inverse_ptr->phases[count_phases].name = string_hsave(token); -/* - * Read constraint, force, and isotopes - */ - inverse_ptr->phases[count_phases].constraint = EITHER; - inverse_ptr->phases[count_phases].force = FALSE; - for (;;) - { - cxxSolutionIsotope temp_isotope; - j = copy_token(token, &cptr, &l); - if (j == EMPTY) - break; - Utilities::strcpy_safe(token1, MAX_LENGTH, token); - str_tolower(token1); - if (token1[0] == 'p') - { - inverse_ptr->phases[count_phases].constraint = PRECIPITATE; - } - else if (token1[0] == 'd') - { - inverse_ptr->phases[count_phases].constraint = DISSOLVE; - } - else if (token[0] == 'f') - { - inverse_ptr->phases[count_phases].force = TRUE; - } - else if (j == DIGIT) - { -/* - * read isotope data - */ - cptr1 = token; + size_t count_phases = inverse_ptr->phases.size(); + inverse_ptr->phases.resize(count_phases + 1); + inverse_ptr->phases[count_phases].name = string_hsave(token); + /* + * Read constraint, force, and isotopes + */ + inverse_ptr->phases[count_phases].constraint = EITHER; + inverse_ptr->phases[count_phases].force = FALSE; + for (;;) { + cxxSolutionIsotope temp_isotope; + j = copy_token(token, &cptr, &l); + if (j == EMPTY) + break; + Utilities::strcpy_safe(token1, MAX_LENGTH, token); + str_tolower(token1); + if (token1[0] == 'p') { + inverse_ptr->phases[count_phases].constraint = PRECIPITATE; + } else if (token1[0] == 'd') { + inverse_ptr->phases[count_phases].constraint = DISSOLVE; + } else if (token[0] == 'f') { + inverse_ptr->phases[count_phases].force = TRUE; + } else if (j == DIGIT) { + /* + * read isotope data + */ + cptr1 = token; - /* isotope number */ - get_num(&cptr1, &dummy); - temp_isotope.Set_isotope_number(dummy); - if (cptr1[0] == '\0' || isupper((int) cptr1[0]) == FALSE) - { - error_string = sformatf( "Expecting element name: %s.", cptr1); - error_msg(error_string, CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } + /* isotope number */ + get_num(&cptr1, &dummy); + temp_isotope.Set_isotope_number(dummy); + if (cptr1[0] == '\0' || isupper((int)cptr1[0]) == FALSE) { + error_string = sformatf("Expecting element name: %s.", cptr1); + error_msg(error_string, CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } - /* element name */ - temp_isotope.Set_elt_name(cptr1); + /* element name */ + temp_isotope.Set_elt_name(cptr1); - /* ratio */ - j = copy_token(token, &cptr, &l); - if (j != DIGIT) - { - error_msg("Expecting isotope ratio for phase.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - (void)sscanf(token, SCANFORMAT, &dummy); - temp_isotope.Set_ratio(dummy); + /* ratio */ + j = copy_token(token, &cptr, &l); + if (j != DIGIT) { + error_msg("Expecting isotope ratio for phase.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + (void)sscanf(token, SCANFORMAT, &dummy); + temp_isotope.Set_ratio(dummy); - /* read and store isotope ratio uncertainty */ - prev_next_char = cptr; - if (copy_token(token, &cptr, &l) != DIGIT) - { - input_error++; - error_string = sformatf( - "Expected numeric value for uncertainty in isotope ratio, but found:\n %s", - prev_next_char); - error_msg(error_string, CONTINUE); - continue; - } - (void)sscanf(token, SCANFORMAT, &dummy); - temp_isotope.Set_ratio_uncertainty(dummy); - temp_isotope.Set_ratio_uncertainty_defined(true); - isotopes.push_back(temp_isotope); - } - else - { - error_string = sformatf( - "Unknown option for inverse modeling phase."); - warning_msg(error_string); - } - } - if (isotopes.size() > 0) - { - inverse_ptr->phases[count_phases].isotopes.resize(isotopes.size()); - for (size_t i = 0; i < isotopes.size(); i++) - { - class isotope *iso_ptr = &(inverse_ptr->phases[count_phases].isotopes[i]); - iso_ptr->isotope_number = isotopes[i].Get_isotope_number(); - iso_ptr->elt_name = string_hsave(isotopes[i].Get_elt_name().c_str()); - iso_ptr->isotope_name = string_hsave(isotopes[i].Get_isotope_name().c_str()); - iso_ptr->total = isotopes[i].Get_total(); - iso_ptr->ratio = isotopes[i].Get_ratio(); - if (isotopes[i].Get_ratio_uncertainty_defined()) - iso_ptr->ratio_uncertainty = isotopes[i].Get_ratio_uncertainty(); - else - iso_ptr->ratio_uncertainty = NAN; - iso_ptr->x_ratio_uncertainty = isotopes[i].Get_x_ratio_uncertainty(); - iso_ptr->coef = isotopes[i].Get_coef(); - iso_ptr->master = NULL; - iso_ptr->primary = NULL; - } - } - else - { - inverse_ptr->phases[count_phases].isotopes.clear(); - } - return (OK); + /* read and store isotope ratio uncertainty */ + prev_next_char = cptr; + if (copy_token(token, &cptr, &l) != DIGIT) { + input_error++; + error_string = sformatf("Expected numeric value for uncertainty in " + "isotope ratio, but found:\n %s", + prev_next_char); + error_msg(error_string, CONTINUE); + continue; + } + (void)sscanf(token, SCANFORMAT, &dummy); + temp_isotope.Set_ratio_uncertainty(dummy); + temp_isotope.Set_ratio_uncertainty_defined(true); + isotopes.push_back(temp_isotope); + } else { + error_string = sformatf("Unknown option for inverse modeling phase."); + warning_msg(error_string); + } + } + if (isotopes.size() > 0) { + inverse_ptr->phases[count_phases].isotopes.resize(isotopes.size()); + for (size_t i = 0; i < isotopes.size(); i++) { + class isotope *iso_ptr = &(inverse_ptr->phases[count_phases].isotopes[i]); + iso_ptr->isotope_number = isotopes[i].Get_isotope_number(); + iso_ptr->elt_name = string_hsave(isotopes[i].Get_elt_name().c_str()); + iso_ptr->isotope_name = + string_hsave(isotopes[i].Get_isotope_name().c_str()); + iso_ptr->total = isotopes[i].Get_total(); + iso_ptr->ratio = isotopes[i].Get_ratio(); + if (isotopes[i].Get_ratio_uncertainty_defined()) + iso_ptr->ratio_uncertainty = isotopes[i].Get_ratio_uncertainty(); + else + iso_ptr->ratio_uncertainty = NAN; + iso_ptr->x_ratio_uncertainty = isotopes[i].Get_x_ratio_uncertainty(); + iso_ptr->coef = isotopes[i].Get_coef(); + iso_ptr->master = NULL; + iso_ptr->primary = NULL; + } + } else { + inverse_ptr->phases[count_phases].isotopes.clear(); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_kinetics(void) +int Phreeqc::read_kinetics(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads kinetics data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ -/* - * Read kinetics - */ - const char* cptr; - std::string token; - int n_user; - LDBLE step; + /* + * Reads kinetics data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + /* + * Read kinetics + */ + const char *cptr; + std::string token; + int n_user; + LDBLE step; - int return_value, opt; - const char* next_char; - const char *opt_list[] = { - "tol", /* 0 */ - "m", /* 1 */ - "m0", /* 2 */ - "parms", /* 3 */ - "formula", /* 4 */ - "steps", /* 5 */ - "step_divide", /* 6 */ - "parameters", /* 7 */ - "runge-kutta", /* 8 */ - "runge_kutta", /* 9 */ - "rk", /* 10 */ - "bad_step_max", /* 11 */ - "cvode", /* 12 */ - "cvode_steps", /* 13 */ - "cvode_order", /* 14 */ - "time_steps" /* 15 */ - }; - int count_opt_list = 16; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "tol", /* 0 */ + "m", /* 1 */ + "m0", /* 2 */ + "parms", /* 3 */ + "formula", /* 4 */ + "steps", /* 5 */ + "step_divide", /* 6 */ + "parameters", /* 7 */ + "runge-kutta", /* 8 */ + "runge_kutta", /* 9 */ + "rk", /* 10 */ + "bad_step_max", /* 11 */ + "cvode", /* 12 */ + "cvode_steps", /* 13 */ + "cvode_order", /* 14 */ + "time_steps" /* 15 */ + }; + int count_opt_list = 16; - cxxKinetics temp_kinetics(this->phrq_io); - cptr = line; - temp_kinetics.read_number_description(cptr); - n_user = temp_kinetics.Get_n_user(); - cxxKineticsComp *kinetics_comp_ptr = NULL; - std::string stdunits; -/* - * Set use data to first read - */ - if (use.Get_kinetics_in() == FALSE) - { - use.Set_kinetics_in(true); - use.Set_n_kinetics_user(n_user); - } -/* - * Read kinetics data - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: /* allocate space, read new name */ - if (kinetics_comp_ptr) - { - temp_kinetics.Get_kinetics_comps().push_back(*kinetics_comp_ptr); - delete kinetics_comp_ptr; - } - kinetics_comp_ptr = new cxxKineticsComp; - cptr = line; - copy_token(token, &cptr); - kinetics_comp_ptr->Set_rate_name(token.c_str()); - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in KINETICS keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* tolerance */ - if (kinetics_comp_ptr == NULL) - { - error_string = sformatf( "No rate name has been defined."); - error_msg(error_string, CONTINUE); - input_error++; - } - else - { - prev_next_char = next_char; - if (copy_token(token, &next_char) == DIGIT) - { - char* ptr; - kinetics_comp_ptr->Set_tol(strtod(token.c_str(), &ptr)); - } - else - { - error_string = sformatf( - "Expecting numerical value for tolerance, but found:\n %s", - prev_next_char); - error_msg(error_string, CONTINUE); - input_error++; - } - } - break; - case 1: /* m */ - if (kinetics_comp_ptr == NULL) - { - error_string = sformatf( "No rate name has been defined."); - error_msg(error_string, CONTINUE); - input_error++; - } - else - { - prev_next_char = next_char; - if (copy_token(token, &next_char) == DIGIT) - { - char* ptr; - kinetics_comp_ptr->Set_m(strtod(token.c_str(), &ptr)); - } - else - { - error_string = sformatf( - "Expecting numerical value for moles of reactant (m), but found:\n %s", - prev_next_char); - error_msg(error_string, CONTINUE); - input_error++; - } - } - break; - case 2: /* m0 */ - if (kinetics_comp_ptr == NULL) - { - error_string = sformatf( "No rate name has been defined."); - error_msg(error_string, CONTINUE); - input_error++; - } - else - { - prev_next_char = next_char; - if (copy_token(token, &next_char) == DIGIT) - { - char* ptr; - kinetics_comp_ptr->Set_m0(strtod(token.c_str(), &ptr)); - } - else - { - error_string = sformatf( - "Expecting numerical value for initial moles of reactant (m0), but found:\n %s", - prev_next_char); - error_msg(error_string, CONTINUE); - input_error++; - } - } - break; - case 3: /* parms */ - case 7: /* parameters */ - if (kinetics_comp_ptr == NULL) - { - error_string = sformatf( "No rate name has been defined."); - error_msg(error_string, CONTINUE); - input_error++; - } - else - { - int j; - while ((j = copy_token(token, &next_char)) != EMPTY) - { - /* - * Store a LDBLE parameter - */ - if (j == DIGIT) - { - char* ptr; - kinetics_comp_ptr->Get_d_params().push_back(strtod(token.c_str(), &ptr)); - } - else - { - /* - * Store a character parameter - */ - kinetics_comp_ptr->Get_c_params().push_back(token); - } - } - } - break; - case 4: /* formula */ - if (kinetics_comp_ptr == NULL) - { - error_string = sformatf( "No rate name has been defined."); - error_msg(error_string, CONTINUE); - input_error++; - } - else - { - /* - * Store reactant name, default coefficient - */ - cptr = next_char; - bool have_name = false; - std::string name; - LDBLE coef = 1; - while (copy_token(token, &cptr) != EMPTY) - { - coef = 1; - if (isalpha((int) token[0]) || (token[0] == '(') - || (token[0] == '[')) - { - if (have_name) - { - kinetics_comp_ptr->Get_namecoef().add(name.c_str(), coef); - } - name = token; - have_name = true; - } - else - { - if (!have_name) - { - error_string = sformatf( "No phase or chemical formula has been defined."); - error_msg(error_string, CONTINUE); - input_error++; - } - /* - * Store relative coefficient - */ - int j = sscanf(token.c_str(), SCANFORMAT, &coef); + cxxKinetics temp_kinetics(this->phrq_io); + cptr = line; + temp_kinetics.read_number_description(cptr); + n_user = temp_kinetics.Get_n_user(); + cxxKineticsComp *kinetics_comp_ptr = NULL; + std::string stdunits; + /* + * Set use data to first read + */ + if (use.Get_kinetics_in() == FALSE) { + use.Set_kinetics_in(true); + use.Set_n_kinetics_user(n_user); + } + /* + * Read kinetics data + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* allocate space, read new name */ + if (kinetics_comp_ptr) { + temp_kinetics.Get_kinetics_comps().push_back(*kinetics_comp_ptr); + delete kinetics_comp_ptr; + } + kinetics_comp_ptr = new cxxKineticsComp; + cptr = line; + copy_token(token, &cptr); + kinetics_comp_ptr->Set_rate_name(token.c_str()); + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in KINETICS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* tolerance */ + if (kinetics_comp_ptr == NULL) { + error_string = sformatf("No rate name has been defined."); + error_msg(error_string, CONTINUE); + input_error++; + } else { + prev_next_char = next_char; + if (copy_token(token, &next_char) == DIGIT) { + char *ptr; + kinetics_comp_ptr->Set_tol(strtod(token.c_str(), &ptr)); + } else { + error_string = sformatf( + "Expecting numerical value for tolerance, but found:\n %s", + prev_next_char); + error_msg(error_string, CONTINUE); + input_error++; + } + } + break; + case 1: /* m */ + if (kinetics_comp_ptr == NULL) { + error_string = sformatf("No rate name has been defined."); + error_msg(error_string, CONTINUE); + input_error++; + } else { + prev_next_char = next_char; + if (copy_token(token, &next_char) == DIGIT) { + char *ptr; + kinetics_comp_ptr->Set_m(strtod(token.c_str(), &ptr)); + } else { + error_string = sformatf("Expecting numerical value for moles of " + "reactant (m), but found:\n %s", + prev_next_char); + error_msg(error_string, CONTINUE); + input_error++; + } + } + break; + case 2: /* m0 */ + if (kinetics_comp_ptr == NULL) { + error_string = sformatf("No rate name has been defined."); + error_msg(error_string, CONTINUE); + input_error++; + } else { + prev_next_char = next_char; + if (copy_token(token, &next_char) == DIGIT) { + char *ptr; + kinetics_comp_ptr->Set_m0(strtod(token.c_str(), &ptr)); + } else { + error_string = sformatf("Expecting numerical value for initial moles " + "of reactant (m0), but found:\n %s", + prev_next_char); + error_msg(error_string, CONTINUE); + input_error++; + } + } + break; + case 3: /* parms */ + case 7: /* parameters */ + if (kinetics_comp_ptr == NULL) { + error_string = sformatf("No rate name has been defined."); + error_msg(error_string, CONTINUE); + input_error++; + } else { + int j; + while ((j = copy_token(token, &next_char)) != EMPTY) { + /* + * Store a LDBLE parameter + */ + if (j == DIGIT) { + char *ptr; + kinetics_comp_ptr->Get_d_params().push_back( + strtod(token.c_str(), &ptr)); + } else { + /* + * Store a character parameter + */ + kinetics_comp_ptr->Get_c_params().push_back(token); + } + } + } + break; + case 4: /* formula */ + if (kinetics_comp_ptr == NULL) { + error_string = sformatf("No rate name has been defined."); + error_msg(error_string, CONTINUE); + input_error++; + } else { + /* + * Store reactant name, default coefficient + */ + cptr = next_char; + bool have_name = false; + std::string name; + LDBLE coef = 1; + while (copy_token(token, &cptr) != EMPTY) { + coef = 1; + if (isalpha((int)token[0]) || (token[0] == '(') || + (token[0] == '[')) { + if (have_name) { + kinetics_comp_ptr->Get_namecoef().add(name.c_str(), coef); + } + name = token; + have_name = true; + } else { + if (!have_name) { + error_string = + sformatf("No phase or chemical formula has been defined."); + error_msg(error_string, CONTINUE); + input_error++; + } + /* + * Store relative coefficient + */ + int j = sscanf(token.c_str(), SCANFORMAT, &coef); - if (j == 1) - { - kinetics_comp_ptr->Get_namecoef().add(name.c_str(), coef); - have_name = false; - } - else - { - error_msg - ("Reading relative coefficient of reactant.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - } - } - if (have_name) - { - kinetics_comp_ptr->Get_namecoef().add(name.c_str(), coef); - } - } - break; - case 5: /* steps */ - case 15: /* time_steps */ - /* - * Read one or more kinetics time increments - */ - { - int j; - while ((j = copy_token(token, &next_char)) != EMPTY) - { - if (j == DIGIT) - { - /* Read next step increment(s) */ - /* multiple, equal timesteps 15 aug. 2005 */ - if (Utilities::replace("*", " ", token)) - { - int k; - if (sscanf(token.c_str(), "%d" SCANFORMAT, &k, &step) == 2) - { - for (int i = 0; i < k; i++) - { - temp_kinetics.Get_steps().push_back(step); - } - } - else - { - input_error++; - error_msg - ("Format error in multiple, equal KINETICS timesteps.\nCorrect is (for example): 20 4*10 2*5 3\n", - CONTINUE); - } - } - else - { - char* ptr; - step = strtod(token.c_str(), &ptr); - temp_kinetics.Get_steps().push_back(step); - } - } - else - { - Utilities::str_tolower(token); - if (token.substr(0,1) == "i" ) - { - /* - * Read number of increments - */ - if (temp_kinetics.Get_steps().size() != 1) - { - error_msg - ("To define equal time increments, only one total time should be defined.", - CONTINUE); - input_error++; - break; - } - temp_kinetics.Set_equalIncrements(true); - do - { - int i = 1; - j = sscanf(token.c_str(), "%d", &i); - if (j == 1) - { - temp_kinetics.Set_count(abs(i)); - break; - } - else if (j == 1 && i < 0) - { - error_msg - ("Expecting positive number for number of equal " - "time increments for kinetics.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - while (copy_token(token, &next_char) != EMPTY); - } - else - { - stdunits = token; - } - } - } - } - break; - case 6: /* step_divide */ - if (copy_token(token, &next_char) == DIGIT) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - temp_kinetics.Set_step_divide(dummy); - } - else - { - error_string = sformatf( - "Expecting numerical value for step_divide."); - error_msg(error_string, CONTINUE); - input_error++; - } - break; - case 8: /* runge-kutta */ - case 9: /* runge_kutta */ - case 10: /* rk */ - { - int j = copy_token(token, &next_char); - if (j == DIGIT) - { - char* ptr; - temp_kinetics.Set_rk((int) strtod(token.c_str(), &ptr)); - } - else if (j == EMPTY) - { - } - else - { - error_string = sformatf( - "Expecting order for Runge-Kutta method."); - error_msg(error_string, CONTINUE); - input_error++; - } - } - break; - case 11: /* bad_step_max */ - { - int j = copy_token(token, &next_char); - if (j == DIGIT) - { - char* ptr; - temp_kinetics.Set_bad_step_max((int) strtod(token.c_str(), &ptr)); - } - else if (j == EMPTY) - { - } - else - { - error_string = sformatf( "Expecting maximal bad steps number."); - error_msg(error_string, CONTINUE); - input_error++; - } - } - break; - case 12: /* cvode */ - temp_kinetics.Set_use_cvode(get_true_false(next_char, TRUE) == TRUE); - break; - case 13: /* cvode_steps */ - { - int j = copy_token(token, &next_char); - if (j == DIGIT) - { - char* ptr; - temp_kinetics.Set_cvode_steps((int) strtod(token.c_str(), &ptr)); - } - else if (j == EMPTY) - { - } - else - { - error_string = sformatf( - "Expecting maximum number of steps for one call to cvode."); - error_msg(error_string, CONTINUE); - input_error++; - } - } - break; - case 14: /* cvode_order */ - { - int j = copy_token(token, &next_char); - if (j == DIGIT) - { - char* ptr; - temp_kinetics.Set_cvode_order((int) strtod(token.c_str(), &ptr)); - } - else if (j == EMPTY) - { - } - else - { - error_string = sformatf( - "Expecting number of terms (order) used in cvode (1-5)."); - error_msg(error_string, CONTINUE); - input_error++; - } - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } + if (j == 1) { + kinetics_comp_ptr->Get_namecoef().add(name.c_str(), coef); + have_name = false; + } else { + error_msg("Reading relative coefficient of reactant.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + } + } + if (have_name) { + kinetics_comp_ptr->Get_namecoef().add(name.c_str(), coef); + } + } + break; + case 5: /* steps */ + case 15: /* time_steps */ + /* + * Read one or more kinetics time increments + */ + { + int j; + while ((j = copy_token(token, &next_char)) != EMPTY) { + if (j == DIGIT) { + /* Read next step increment(s) */ + /* multiple, equal timesteps 15 aug. 2005 */ + if (Utilities::replace("*", " ", token)) { + int k; + if (sscanf(token.c_str(), "%d" SCANFORMAT, &k, &step) == 2) { + for (int i = 0; i < k; i++) { + temp_kinetics.Get_steps().push_back(step); + } + } else { + input_error++; + error_msg( + "Format error in multiple, equal KINETICS " + "timesteps.\nCorrect is (for example): 20 4*10 2*5 3\n", + CONTINUE); + } + } else { + char *ptr; + step = strtod(token.c_str(), &ptr); + temp_kinetics.Get_steps().push_back(step); + } + } else { + Utilities::str_tolower(token); + if (token.substr(0, 1) == "i") { + /* + * Read number of increments + */ + if (temp_kinetics.Get_steps().size() != 1) { + error_msg("To define equal time increments, only one total " + "time should be defined.", + CONTINUE); + input_error++; + break; + } + temp_kinetics.Set_equalIncrements(true); + do { + int i = 1; + j = sscanf(token.c_str(), "%d", &i); + if (j == 1) { + temp_kinetics.Set_count(abs(i)); + break; + } else if (j == 1 && i < 0) { + error_msg("Expecting positive number for number of equal " + "time increments for kinetics.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } while (copy_token(token, &next_char) != EMPTY); + } else { + stdunits = token; + } + } + } + } + break; + case 6: /* step_divide */ + if (copy_token(token, &next_char) == DIGIT) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + temp_kinetics.Set_step_divide(dummy); + } else { + error_string = sformatf("Expecting numerical value for step_divide."); + error_msg(error_string, CONTINUE); + input_error++; + } + break; + case 8: /* runge-kutta */ + case 9: /* runge_kutta */ + case 10: /* rk */ + { + int j = copy_token(token, &next_char); + if (j == DIGIT) { + char *ptr; + temp_kinetics.Set_rk((int)strtod(token.c_str(), &ptr)); + } else if (j == EMPTY) { + } else { + error_string = sformatf("Expecting order for Runge-Kutta method."); + error_msg(error_string, CONTINUE); + input_error++; + } + } break; + case 11: /* bad_step_max */ + { + int j = copy_token(token, &next_char); + if (j == DIGIT) { + char *ptr; + temp_kinetics.Set_bad_step_max((int)strtod(token.c_str(), &ptr)); + } else if (j == EMPTY) { + } else { + error_string = sformatf("Expecting maximal bad steps number."); + error_msg(error_string, CONTINUE); + input_error++; + } + } break; + case 12: /* cvode */ + temp_kinetics.Set_use_cvode(get_true_false(next_char, TRUE) == TRUE); + break; + case 13: /* cvode_steps */ + { + int j = copy_token(token, &next_char); + if (j == DIGIT) { + char *ptr; + temp_kinetics.Set_cvode_steps((int)strtod(token.c_str(), &ptr)); + } else if (j == EMPTY) { + } else { + error_string = sformatf( + "Expecting maximum number of steps for one call to cvode."); + error_msg(error_string, CONTINUE); + input_error++; + } + } break; + case 14: /* cvode_order */ + { + int j = copy_token(token, &next_char); + if (j == DIGIT) { + char *ptr; + temp_kinetics.Set_cvode_order((int)strtod(token.c_str(), &ptr)); + } else if (j == EMPTY) { + } else { + error_string = + sformatf("Expecting number of terms (order) used in cvode (1-5)."); + error_msg(error_string, CONTINUE); + input_error++; + } + } break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } - // save last comp - if (kinetics_comp_ptr) - { - temp_kinetics.Get_kinetics_comps().push_back(*kinetics_comp_ptr); - delete kinetics_comp_ptr; - } -/* - * Default reactant - */ - for (size_t i = 0; i < temp_kinetics.Get_kinetics_comps().size(); i++) - { - cxxKineticsComp *kinetics_comp_ptr = &(temp_kinetics.Get_kinetics_comps()[i]); - if (kinetics_comp_ptr->Get_namecoef().size() == 0) - { - kinetics_comp_ptr->Get_namecoef().add(kinetics_comp_ptr->Get_rate_name().c_str(), 1.0); - } - } -/* - * Default 1 sec - */ - if (temp_kinetics.Get_steps().size() == 0) - { - temp_kinetics.Get_steps().push_back(1.0); - } - else if (stdunits.size() > 0) - { - std::vector::iterator it; - for (it = temp_kinetics.Get_steps().begin(); it != temp_kinetics.Get_steps().end(); it++) - { - *it = Utilities::convert_time(*it, stdunits, "s"); - } - } -/* - * set defaults for moles - */ - for (size_t i = 0; i < temp_kinetics.Get_kinetics_comps().size(); i++) - { - cxxKineticsComp *kinetics_comp_ptr = &(temp_kinetics.Get_kinetics_comps()[i]); - if (kinetics_comp_ptr->Get_m0() < 0) - { - if (kinetics_comp_ptr->Get_m() < 0) - { - kinetics_comp_ptr->Set_m0(1); - } - else - { - kinetics_comp_ptr->Set_m0(kinetics_comp_ptr->Get_m()); - } - } - if (kinetics_comp_ptr->Get_m() < 0) - { - kinetics_comp_ptr->Set_m(kinetics_comp_ptr->Get_m0()); - } - } - Rxn_kinetics_map[n_user] = temp_kinetics; - return (return_value); + // save last comp + if (kinetics_comp_ptr) { + temp_kinetics.Get_kinetics_comps().push_back(*kinetics_comp_ptr); + delete kinetics_comp_ptr; + } + /* + * Default reactant + */ + for (size_t i = 0; i < temp_kinetics.Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(temp_kinetics.Get_kinetics_comps()[i]); + if (kinetics_comp_ptr->Get_namecoef().size() == 0) { + kinetics_comp_ptr->Get_namecoef().add( + kinetics_comp_ptr->Get_rate_name().c_str(), 1.0); + } + } + /* + * Default 1 sec + */ + if (temp_kinetics.Get_steps().size() == 0) { + temp_kinetics.Get_steps().push_back(1.0); + } else if (stdunits.size() > 0) { + std::vector::iterator it; + for (it = temp_kinetics.Get_steps().begin(); + it != temp_kinetics.Get_steps().end(); it++) { + *it = Utilities::convert_time(*it, stdunits, "s"); + } + } + /* + * set defaults for moles + */ + for (size_t i = 0; i < temp_kinetics.Get_kinetics_comps().size(); i++) { + cxxKineticsComp *kinetics_comp_ptr = + &(temp_kinetics.Get_kinetics_comps()[i]); + if (kinetics_comp_ptr->Get_m0() < 0) { + if (kinetics_comp_ptr->Get_m() < 0) { + kinetics_comp_ptr->Set_m0(1); + } else { + kinetics_comp_ptr->Set_m0(kinetics_comp_ptr->Get_m()); + } + } + if (kinetics_comp_ptr->Get_m() < 0) { + kinetics_comp_ptr->Set_m(kinetics_comp_ptr->Get_m0()); + } + } + Rxn_kinetics_map[n_user] = temp_kinetics; + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_rate_parameters_pk(void) +int Phreeqc::read_rate_parameters_pk(void) /* ---------------------------------------------------------------------- */ { - /* - * Reads kinetics data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - std::string token; - int return_value, opt; - const char* next_char; - const char* opt_list[] = { - "xxxx", /* 0 */ - }; - int count_opt_list = 0; - /* - * Read rate parameters - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: /* add to rate_parameters_pk map */ - { - std::string min_name; - int j = copy_token(token, &next_char); - if (j != EMPTY) - { - min_name = token; - str_tolower(min_name); - } - std::vector v; - read_vector_doubles(&next_char, v); - rate_parameters_pk[min_name] = v; - } - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in KINETICS keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + /* + * Reads kinetics data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to rate_parameters_pk map */ + { + std::string min_name; + int j = copy_token(token, &next_char); + if (j != EMPTY) { + min_name = token; + str_tolower(min_name); + } + std::vector v; + read_vector_doubles(&next_char, v); + rate_parameters_pk[min_name] = v; + } break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in KINETICS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_mean_gammas(void) +int Phreeqc::read_mean_gammas(void) /* ---------------------------------------------------------------------- */ { - /* - * Reads MEAN_GAMMAS data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - std::string token; - int return_value, opt; - const char* next_char; - const char* opt_list[] = { - "xxxx", /* 0 */ - }; - int count_opt_list = 0; - /* - * Read rate parameters - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: /* add to mean_gammas map */ - { - std::string salt_name; - int j = copy_token(token, &next_char); - if (j != EMPTY) - { - salt_name = token; - str_tolower(salt_name); - } - cxxNameDouble nd; + /* + * Reads MEAN_GAMMAS data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to mean_gammas map */ + { + std::string salt_name; + int j = copy_token(token, &next_char); + if (j != EMPTY) { + salt_name = token; + str_tolower(salt_name); + } + cxxNameDouble nd; - /* - * Store reactant name, default coefficient - */ - const char* cptr = next_char; - bool have_name = false; - std::string name; - LDBLE coef = 1; - while (copy_token(token, &cptr) != EMPTY) - { - coef = 1; - if (isalpha((int)token[0]) || (token[0] == '(') - || (token[0] == '[')) - { - if (have_name) - { - nd.add(name.c_str(), coef); - } - name = token; - have_name = true; - } - else - { - if (!have_name) - { - error_string = sformatf("No species name has been defined."); - error_msg(error_string, CONTINUE); - input_error++; - } - /* - * Store relative coefficient - */ - int j = sscanf(token.c_str(), SCANFORMAT, &coef); + /* + * Store reactant name, default coefficient + */ + const char *cptr = next_char; + bool have_name = false; + std::string name; + LDBLE coef = 1; + while (copy_token(token, &cptr) != EMPTY) { + coef = 1; + if (isalpha((int)token[0]) || (token[0] == '(') || (token[0] == '[')) { + if (have_name) { + nd.add(name.c_str(), coef); + } + name = token; + have_name = true; + } else { + if (!have_name) { + error_string = sformatf("No species name has been defined."); + error_msg(error_string, CONTINUE); + input_error++; + } + /* + * Store relative coefficient + */ + int j = sscanf(token.c_str(), SCANFORMAT, &coef); - if (j == 1) - { - nd.add(name.c_str(), coef); - have_name = false; - } - else - { - error_msg("Reading relative coefficient of reactant.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - } - //if (have_name) - //{ - // nd.add(name.c_str(), coef); - //} - } - //read_vector_doubles(&next_char, v); - mean_gammas[salt_name] = nd; - } - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in MEAN_GAMMAS keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + if (j == 1) { + nd.add(name.c_str(), coef); + have_name = false; + } else { + error_msg("Reading relative coefficient of reactant.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + } + // if (have_name) + //{ + // nd.add(name.c_str(), coef); + // } + } + // read_vector_doubles(&next_char, v); + mean_gammas[salt_name] = nd; + } break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in MEAN_GAMMAS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_rate_parameters_svd(void) +int Phreeqc::read_gas_binary_parameters(void) /* ---------------------------------------------------------------------- */ { - /* - * Reads kinetics data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - std::string token; - int return_value, opt; - const char* next_char; - const char* opt_list[] = { - "xxxx", /* 0 */ - }; - int count_opt_list = 0; - /* - * Read rate parameters - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: /* add to rate_parameters_svd map */ - { - std::string min_name; - int j = copy_token(token, &next_char); - if (j != EMPTY) - { - min_name = token; - str_tolower(min_name); - } - std::vector v; - read_vector_doubles(&next_char, v); - rate_parameters_svd[min_name] = v; - } - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in KINETICS keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + /* + * Reads GAS_BINARY_PARAMETERS data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to gas_binary_parameters map */ + { + bool error = false; + std::string gas1, gas2; + int j = copy_token(token, &next_char); + if (j != EMPTY) { + gas1 = token; + } else { + error = true; + } + j = copy_token(token, &next_char); + if (j != EMPTY) { + gas2 = token; + } else { + error = true; + } + j = copy_token(token, &next_char); + double d; + if (j != EMPTY) { + j = sscanf(token.c_str(), SCANFORMAT, &d); + } else { + error = true; + } + if (!error) { + gas_binary_parameters[std::make_pair(gas1, gas2)] = d; + gas_binary_parameters[std::make_pair(gas2, gas1)] = d; + } else { + error_msg("Error reading gas binary parameter", CONTINUE); + } + } break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in GAS_BINARY_PARAMETERS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_rate_parameters_hermanska(void) +int Phreeqc::read_rate_parameters_svd(void) /* ---------------------------------------------------------------------- */ { - /* - * Reads kinetics data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - std::string token; - int return_value, opt; - const char* next_char; - const char* opt_list[] = { - "xxxx", /* 0 */ - }; - int count_opt_list = 0; - /* - * Read rate parameters - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: /* add to rate_parameters_hermanska map */ - { - std::string min_name; - int j = copy_token(token, &next_char); - if (j != EMPTY) - { - min_name = token; - str_tolower(min_name); - } - std::vector v; - read_vector_doubles(&next_char, v); - rate_parameters_hermanska[min_name] = v; - } - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in KINETICS keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + /* + * Reads kinetics data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to rate_parameters_svd map */ + { + std::string min_name; + int j = copy_token(token, &next_char); + if (j != EMPTY) { + min_name = token; + str_tolower(min_name); + } + std::vector v; + read_vector_doubles(&next_char, v); + rate_parameters_svd[min_name] = v; + } break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in KINETICS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -bool Phreeqc:: -read_vector_doubles(const char** cptr, std::vector& v) +int Phreeqc::read_rate_parameters_hermanska(void) /* ---------------------------------------------------------------------- */ { - /* - * Reads a list of LDBLE numbers until end of line is reached or - * a LDBLE cannot be read from a token. - */ - double value; - std::istringstream iss(*cptr); - while (iss >> value) - { - v.push_back(value); - } - return true; + /* + * Reads kinetics data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + std::string token; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "xxxx", /* 0 */ + }; + int count_opt_list = 0; + /* + * Read rate parameters + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: /* add to rate_parameters_hermanska map */ + { + std::string min_name; + int j = copy_token(token, &next_char); + if (j != EMPTY) { + min_name = token; + str_tolower(min_name); + } + std::vector v; + read_vector_doubles(&next_char, v); + rate_parameters_hermanska[min_name] = v; + } break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in KINETICS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -bool Phreeqc:: -read_vector_ints(const char** cptr, std::vector& v, int positive) +bool Phreeqc::read_vector_doubles(const char **cptr, std::vector &v) /* ---------------------------------------------------------------------- */ { - /* - * Reads a list of int numbers until end of line is reached or - * an int cannot be read from a token. - */ - int value; - std::istringstream iss(*cptr); - while (iss >> value) - { - v.push_back(value); - if (value <= 0 && positive == TRUE) - { - error_msg("Expected an integer greater than zero.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - return false; - } - } - return true; + /* + * Reads a list of LDBLE numbers until end of line is reached or + * a LDBLE cannot be read from a token. + */ + double value; + std::istringstream iss(*cptr); + while (iss >> value) { + v.push_back(value); + } + return true; +} +/* ---------------------------------------------------------------------- */ +bool Phreeqc::read_vector_ints(const char **cptr, std::vector &v, + int positive) +/* ---------------------------------------------------------------------- */ +{ + /* + * Reads a list of int numbers until end of line is reached or + * an int cannot be read from a token. + */ + int value; + std::istringstream iss(*cptr); + while (iss >> value) { + v.push_back(value); + if (value <= 0 && positive == TRUE) { + error_msg("Expected an integer greater than zero.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + return false; + } + } + return true; } /* ---------------------------------------------------------------------- */ -int * Phreeqc:: -read_list_ints_range(const char **cptr, int *count_ints, int positive, int *int_list) +int *Phreeqc::read_list_ints_range(const char **cptr, int *count_ints, + int positive, int *int_list) /* ---------------------------------------------------------------------- */ { -/* - * Reads a list of int numbers until end of line is reached or - * an int cannot be read from a token. - * - * Arguments: - * cptr entry: points to line to read from - * exit: points to next non-int token or end of line - * - * count_ints entry: number of ints already in list - * - * positive entry: if TRUE, expects to read only positive integers - * - * Returns: - * pointer to a list of count_ints ints - */ - char token[MAX_LENGTH]; - int value, value1, value2; - int i, l; - const char* cptr_save; + /* + * Reads a list of int numbers until end of line is reached or + * an int cannot be read from a token. + * + * Arguments: + * cptr entry: points to line to read from + * exit: points to next non-int token or end of line + * + * count_ints entry: number of ints already in list + * + * positive entry: if TRUE, expects to read only positive integers + * + * Returns: + * pointer to a list of count_ints ints + */ + char token[MAX_LENGTH]; + int value, value1, value2; + int i, l; + const char *cptr_save; - if (int_list == NULL) - { - int_list = (int *) PHRQ_malloc(sizeof(int)); - if (int_list == NULL) - { - malloc_error(); - return (NULL); - } - *count_ints = 0; - } - cptr_save = *cptr; - while (copy_token(token, cptr, &l) != EMPTY) - { - if (sscanf(token, "%d", &value) == 1) - { - /* Read an integer */ - (*count_ints)++; - int_list = - (int *) PHRQ_realloc(int_list, - (size_t) (*count_ints) * sizeof(int)); - if (int_list == NULL) - { - malloc_error(); - return (NULL); - } - int_list[(*count_ints) - 1] = value; - if (value <= 0 && positive == TRUE) - { - error_msg("Expected an integer greater than zero.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - /* Read range of integers */ - if (replace("-", " ", token) == TRUE) - { - if (sscanf(token, "%d %d", &value1, &value2) != 2) - { - error_msg("Expected an integer range n-m.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else if (value2 < value1) - { - error_msg("Expected an integer range n-m, with n <= m.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else if (value2 <= 0 && positive == TRUE) - { - error_msg("Expected an integer greater than zero.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else - { - for (i = value1 + 1; i <= value2; i++) - { - (*count_ints)++; - int_list = - (int *) PHRQ_realloc(int_list, - (size_t) (*count_ints) * - sizeof(int)); - if (int_list == NULL) - { - malloc_error(); - return (NULL); - } - int_list[(*count_ints) - 1] = i; - } - } - } - cptr_save = *cptr; - } - else - { - *cptr = cptr_save; - break; - } - } - return (int_list); + if (int_list == NULL) { + int_list = (int *)PHRQ_malloc(sizeof(int)); + if (int_list == NULL) { + malloc_error(); + return (NULL); + } + *count_ints = 0; + } + cptr_save = *cptr; + while (copy_token(token, cptr, &l) != EMPTY) { + if (sscanf(token, "%d", &value) == 1) { + /* Read an integer */ + (*count_ints)++; + int_list = + (int *)PHRQ_realloc(int_list, (size_t)(*count_ints) * sizeof(int)); + if (int_list == NULL) { + malloc_error(); + return (NULL); + } + int_list[(*count_ints) - 1] = value; + if (value <= 0 && positive == TRUE) { + error_msg("Expected an integer greater than zero.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + /* Read range of integers */ + if (replace("-", " ", token) == TRUE) { + if (sscanf(token, "%d %d", &value1, &value2) != 2) { + error_msg("Expected an integer range n-m.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else if (value2 < value1) { + error_msg("Expected an integer range n-m, with n <= m.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else if (value2 <= 0 && positive == TRUE) { + error_msg("Expected an integer greater than zero.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else { + for (i = value1 + 1; i <= value2; i++) { + (*count_ints)++; + int_list = (int *)PHRQ_realloc(int_list, + (size_t)(*count_ints) * sizeof(int)); + if (int_list == NULL) { + malloc_error(); + return (NULL); + } + int_list[(*count_ints) - 1] = i; + } + } + } + cptr_save = *cptr; + } else { + *cptr = cptr_save; + break; + } + } + return (int_list); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_list_ints_range(const char** cptr, bool positive, std::vector &int_list) +int Phreeqc::read_list_ints_range(const char **cptr, bool positive, + std::vector &int_list) /* ---------------------------------------------------------------------- */ { - /* - * Reads a list of int numbers until end of line is reached or - * an int cannot be read from a token. - * - * Arguments: - * cptr entry: points to line to read from - * exit: points to next non-int token or end of line - * - * count_ints entry: number of ints already in list - * - * positive entry: if TRUE, expects to read only positive integers - * - * Returns: - * pointer to a list of count_ints ints - */ - char token[MAX_LENGTH]; - int value, value1, value2; - int i, l; - const char* cptr_save; - int count_start = (int)int_list.size(); + /* + * Reads a list of int numbers until end of line is reached or + * an int cannot be read from a token. + * + * Arguments: + * cptr entry: points to line to read from + * exit: points to next non-int token or end of line + * + * count_ints entry: number of ints already in list + * + * positive entry: if TRUE, expects to read only positive integers + * + * Returns: + * pointer to a list of count_ints ints + */ + char token[MAX_LENGTH]; + int value, value1, value2; + int i, l; + const char *cptr_save; + int count_start = (int)int_list.size(); - cptr_save = *cptr; - while (copy_token(token, cptr, &l) != EMPTY) - { - if (sscanf(token, "%d", &value) == 1) - { - /* Read an integer */ - int_list.push_back(value); - if (value <= 0 && positive) - { - error_msg("Expected an integer greater than zero.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - /* Read range of integers */ - if (replace("-", " ", token) == TRUE) - { - if (sscanf(token, "%d %d", &value1, &value2) != 2) - { - error_msg("Expected an integer range n-m.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else if (value2 < value1) - { - error_msg("Expected an integer range n-m, with n <= m.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else if (value2 <= 0 && positive == TRUE) - { - error_msg("Expected an integer greater than zero.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else - { - for (i = value1 + 1; i <= value2; i++) - { - int_list.push_back(i); - } - } - } - cptr_save = *cptr; - } - else - { - *cptr = cptr_save; - break; - } - } - return ((int )int_list.size() - count_start); + cptr_save = *cptr; + while (copy_token(token, cptr, &l) != EMPTY) { + if (sscanf(token, "%d", &value) == 1) { + /* Read an integer */ + int_list.push_back(value); + if (value <= 0 && positive) { + error_msg("Expected an integer greater than zero.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + /* Read range of integers */ + if (replace("-", " ", token) == TRUE) { + if (sscanf(token, "%d %d", &value1, &value2) != 2) { + error_msg("Expected an integer range n-m.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else if (value2 < value1) { + error_msg("Expected an integer range n-m, with n <= m.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else if (value2 <= 0 && positive == TRUE) { + error_msg("Expected an integer greater than zero.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else { + for (i = value1 + 1; i <= value2; i++) { + int_list.push_back(i); + } + } + } + cptr_save = *cptr; + } else { + *cptr = cptr_save; + break; + } + } + return ((int)int_list.size() - count_start); } /* ---------------------------------------------------------------------- */ -bool Phreeqc:: -read_vector_t_f(const char** cptr, std::vector& v) +bool Phreeqc::read_vector_t_f(const char **cptr, std::vector &v) /* ---------------------------------------------------------------------- */ { - /* - * Reads a list of true and false until end of line is reached or - * until non- t or f is found - */ - std::string token; - while (copy_token(token, cptr) != EMPTY) - { - str_tolower(token); - if (token[0] == 't') - { - v.push_back(true); - } - else if (token[0] == 'f') - { - v.push_back(false); - } - else - { - error_msg("Expected TRUE or FALSE.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - return false; - } - - } - return true; + /* + * Reads a list of true and false until end of line is reached or + * until non- t or f is found + */ + std::string token; + while (copy_token(token, cptr) != EMPTY) { + str_tolower(token); + if (token[0] == 't') { + v.push_back(true); + } else if (token[0] == 'f') { + v.push_back(false); + } else { + error_msg("Expected TRUE or FALSE.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + return false; + } + } + return true; } - /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_log_k_only(const char* cptr_in, LDBLE * log_k) +int Phreeqc::read_log_k_only(const char *cptr_in, LDBLE *log_k) /* ---------------------------------------------------------------------- */ { -/* - * Read log k - */ - *log_k = 0.0; - std::string stds(cptr_in); - replace(stds, "=", " "); - //replace("=", " ", cptr); - if (sscanf(stds.c_str(), SCANFORMAT, log_k) < 1) - { - input_error++; - error_msg("Expecting log k.", CONTINUE); - return (ERROR); - } - return (OK); + /* + * Read log k + */ + *log_k = 0.0; + std::string stds(cptr_in); + replace(stds, "=", " "); + // replace("=", " ", cptr); + if (sscanf(stds.c_str(), SCANFORMAT, log_k) < 1) { + input_error++; + error_msg("Expecting log k.", CONTINUE); + return (ERROR); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_t_c_only(const char* cptr_in, LDBLE *t_c) +int Phreeqc::read_t_c_only(const char *cptr_in, LDBLE *t_c) /* ---------------------------------------------------------------------- */ { - *t_c = 0.0; - std::string stds(cptr_in); - replace(stds, "=", " "); - //replace("=", " ", cptr); - if (sscanf(stds.c_str(), SCANFORMAT, t_c) < 1) - { - input_error++; - error_msg("Expecting numeric value for critical temperature T_c (K)", CONTINUE); - return (ERROR); - } - return OK; + *t_c = 0.0; + std::string stds(cptr_in); + replace(stds, "=", " "); + // replace("=", " ", cptr); + if (sscanf(stds.c_str(), SCANFORMAT, t_c) < 1) { + input_error++; + error_msg("Expecting numeric value for critical temperature T_c (K)", + CONTINUE); + return (ERROR); + } + return OK; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_p_c_only(const char* cptr, LDBLE * p_c) +int Phreeqc::read_p_c_only(const char *cptr, LDBLE *p_c) /* ---------------------------------------------------------------------- */ { - *p_c = 0.0; - std::string stds(cptr); - replace(stds, "=", " "); - if (sscanf(stds.c_str(), SCANFORMAT, p_c) < 1) - { - input_error++; - error_msg("Expecting numeric value for critical pressure P_c (atm)", CONTINUE); - return (ERROR); - } - return OK; + *p_c = 0.0; + std::string stds(cptr); + replace(stds, "=", " "); + if (sscanf(stds.c_str(), SCANFORMAT, p_c) < 1) { + input_error++; + error_msg("Expecting numeric value for critical pressure P_c (atm)", + CONTINUE); + return (ERROR); + } + return OK; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_omega_only(const char* cptr, LDBLE *omega) +int Phreeqc::read_omega_only(const char *cptr, LDBLE *omega) /* ---------------------------------------------------------------------- */ { - *omega = 0.0; - std::string stds(cptr); - replace(stds, "=", " "); - if (sscanf(stds.c_str(), SCANFORMAT, omega) < 1) - { - input_error++; - error_msg("Expecting numeric value for acentric factor Omega", CONTINUE); - return (ERROR); - } - return OK; + *omega = 0.0; + std::string stds(cptr); + replace(stds, "=", " "); + if (sscanf(stds.c_str(), SCANFORMAT, omega) < 1) { + input_error++; + error_msg("Expecting numeric value for acentric factor Omega", CONTINUE); + return (ERROR); + } + return OK; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_aq_species_vm_parms(const char* cptr, LDBLE * delta_v) +int Phreeqc::read_aq_species_vm_parms(const char *cptr, LDBLE *delta_v) /* ---------------------------------------------------------------------- */ { - int j; - /* - * Read supcrt parms and Ionic strength terms - */ - for (j = 0; j < 10; j++) - { - delta_v[j] = 0.0; - } - delta_v[9] = 1.0; -/* Vmax, dmax... - delta_v[10] = 999.0; - delta_v[11] = 1.0; */ - j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT/* SCANFORMAT SCANFORMAT*/ , + int j; + /* + * Read supcrt parms and Ionic strength terms + */ + for (j = 0; j < 10; j++) { + delta_v[j] = 0.0; + } + delta_v[9] = 1.0; + /* Vmax, dmax... + delta_v[10] = 999.0; + delta_v[11] = 1.0; */ + j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT/* SCANFORMAT SCANFORMAT*/ , /* a1..a4 */ &(delta_v[0]), &(delta_v[1]), &(delta_v[2]), &(delta_v[3]), /* wref */ @@ -3040,279 +2764,241 @@ read_aq_species_vm_parms(const char* cptr, LDBLE * delta_v) /* c1..c4 */ &(delta_v[6]), &(delta_v[7]), &(delta_v[8]), &(delta_v[9])/*, //vmP, exP - &(delta_v[10]), &(delta_v[11])*/); - if (j < 1) - { - input_error++; - error_msg("Expecting numeric values for calculating the species molar volume.", - CONTINUE); - return (ERROR); - } - /* multiply with factors. a1 is in cal/mol/bar. a2 in cal/mol, a3, a4 in cal K/mol - 41.84004 converts cal/mol/bar to cm3/mol. */ - delta_v[0] *= 41.84004e-1; - delta_v[1] *= 41.84004e2; - delta_v[2] *= 41.84004; - delta_v[3] *= 41.84004e4; - /* wref in cal/mol/bar */ - delta_v[4] *= 1e5; + &(delta_v[10]), &(delta_v[11])*/); + if (j < 1) { + input_error++; + error_msg( + "Expecting numeric values for calculating the species molar volume.", + CONTINUE); + return (ERROR); + } + /* multiply with factors. a1 is in cal/mol/bar. a2 in cal/mol, a3, a4 in cal + K/mol 41.84004 converts cal/mol/bar to cm3/mol. */ + delta_v[0] *= 41.84004e-1; + delta_v[1] *= 41.84004e2; + delta_v[2] *= 41.84004; + delta_v[3] *= 41.84004e4; + /* wref in cal/mol/bar */ + delta_v[4] *= 1e5; - return (OK); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_vm_only(const char* cptr, LDBLE * delta_v, DELTA_V_UNIT * units) +int Phreeqc::read_vm_only(const char *cptr, LDBLE *delta_v, DELTA_V_UNIT *units) /* ---------------------------------------------------------------------- */ { - int j, l; - char token[MAX_LENGTH]; - /* - * Read analytical expression - */ - for (j = 0; j < 9; j++) - { - delta_v[j] = 0.0; - } - j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, - &(delta_v[0]), &(delta_v[1]), &(delta_v[2]), &(delta_v[3]), - &(delta_v[4]), &(delta_v[5]), &(delta_v[6]), &(delta_v[7])); - if (j < 1) - { - input_error++; - error_msg("Expecting numeric value for the phase's molar volume, vm.", - CONTINUE); - return (ERROR); - } - /* - * Read delta V units - */ - *units = cm3_per_mol; - do - { - j = copy_token(token, &cptr, &l); - } while (j == DIGIT); + int j, l; + char token[MAX_LENGTH]; + /* + * Read analytical expression + */ + for (j = 0; j < 9; j++) { + delta_v[j] = 0.0; + } + j = sscanf(cptr, + SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT + SCANFORMAT SCANFORMAT, + &(delta_v[0]), &(delta_v[1]), &(delta_v[2]), &(delta_v[3]), + &(delta_v[4]), &(delta_v[5]), &(delta_v[6]), &(delta_v[7])); + if (j < 1) { + input_error++; + error_msg("Expecting numeric value for the phase's molar volume, vm.", + CONTINUE); + return (ERROR); + } + /* + * Read delta V units + */ + *units = cm3_per_mol; + do { + j = copy_token(token, &cptr, &l); + } while (j == DIGIT); - if (j == EMPTY) - { - return (OK); - } + if (j == EMPTY) { + return (OK); + } - LDBLE factor = 1.0; - if (j == UPPER || j == LOWER) - { - str_tolower(token); - if (strstr(token, "cm3") != NULL) - { - /* cm3/mol */ - ; - } - else if (strstr(token, "dm3") != NULL) - { - /* Convert dm3/mol to cm3/mol */ - factor = 1e3; - } - else if (strstr(token, "m3") != NULL) - { - /* Convert m3/mol to cm3/mol */ - factor = 1e6; - } + LDBLE factor = 1.0; + if (j == UPPER || j == LOWER) { + str_tolower(token); + if (strstr(token, "cm3") != NULL) { + /* cm3/mol */ + ; + } else if (strstr(token, "dm3") != NULL) { + /* Convert dm3/mol to cm3/mol */ + factor = 1e3; + } else if (strstr(token, "m3") != NULL) { + /* Convert m3/mol to cm3/mol */ + factor = 1e6; + } - for (int i = 0; i < 8; i++) - { - delta_v[i] *= factor; - } - } - return (OK); + for (int i = 0; i < 8; i++) { + delta_v[i] *= factor; + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_phase_vm(const char* cptr, LDBLE * delta_v, DELTA_V_UNIT * units) +int Phreeqc::read_phase_vm(const char *cptr, LDBLE *delta_v, + DELTA_V_UNIT *units) /* ---------------------------------------------------------------------- */ { - int j, l; - char token[MAX_LENGTH]; - /* - * Read analytical expression - */ - for (j = 0; j < 1; j++) - { - delta_v[j] = 0.0; - } - j = sscanf(cptr, SCANFORMAT /*SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT*/, + int j, l; + char token[MAX_LENGTH]; + /* + * Read analytical expression + */ + for (j = 0; j < 1; j++) { + delta_v[j] = 0.0; + } + j = sscanf(cptr, SCANFORMAT /*SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT*/, &(delta_v[0])/*, &(delta_v[1]), &(delta_v[2]), &(delta_v[3]), &(delta_v[4]), &(delta_v[5]), &(delta_v[6]), &(delta_v[7])*/); - if (j < 1) - { - input_error++; - error_msg("Expecting numeric value for the phase's molar volume, vm.", - CONTINUE); - return (ERROR); - } - /* - * Read delta V units - */ - *units = cm3_per_mol; - do - { - j = copy_token(token, &cptr, &l); - } while (j == DIGIT); + if (j < 1) { + input_error++; + error_msg("Expecting numeric value for the phase's molar volume, vm.", + CONTINUE); + return (ERROR); + } + /* + * Read delta V units + */ + *units = cm3_per_mol; + do { + j = copy_token(token, &cptr, &l); + } while (j == DIGIT); - if (j == EMPTY) - { - return (OK); - } + if (j == EMPTY) { + return (OK); + } - LDBLE factor = 1.0; - if (j == UPPER || j == LOWER) - { - str_tolower(token); - if (strstr(token, "cm3") != NULL) - { - /* cm3/mol */ - ; - } - else if (strstr(token, "dm3") != NULL) - { - /* Convert dm3/mol to cm3/mol */ - factor = 1e3; - *units = dm3_per_mol; - } - else if (strstr(token, "m3") != NULL) - { - /* Convert m3/mol to cm3/mol */ - factor = 1e6; - *units = m3_per_mol; - } + LDBLE factor = 1.0; + if (j == UPPER || j == LOWER) { + str_tolower(token); + if (strstr(token, "cm3") != NULL) { + /* cm3/mol */ + ; + } else if (strstr(token, "dm3") != NULL) { + /* Convert dm3/mol to cm3/mol */ + factor = 1e3; + *units = dm3_per_mol; + } else if (strstr(token, "m3") != NULL) { + /* Convert m3/mol to cm3/mol */ + factor = 1e6; + *units = m3_per_mol; + } - for (int i = 0; i < 1; i++) - { - delta_v[i] *= factor; - } - } - return (OK); + for (int i = 0; i < 1; i++) { + delta_v[i] *= factor; + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_delta_h_only(const char* cptr_in, LDBLE * delta_h, DELTA_H_UNIT * units) +int Phreeqc::read_delta_h_only(const char *cptr_in, LDBLE *delta_h, + DELTA_H_UNIT *units) /* ---------------------------------------------------------------------- */ { - int j, l, kilo, joul; - char token[MAX_LENGTH]; -/* - * Read delta H - */ - *delta_h = 0.0; - std::string stds(cptr_in); - replace(stds, "=", " "); - const char* cptr = stds.c_str(); - j = copy_token(token, &cptr, &l); - if (j == EMPTY) - { - input_error++; - error_msg("Expecting numeric value for delta H.", CONTINUE); - return (ERROR); - } - if (sscanf(token, SCANFORMAT, delta_h) < 1) - { - input_error++; - error_msg("Expecting numeric value for delta H.", CONTINUE); - return (ERROR); - } -/* - * Read delta H units - */ - j = copy_token(token, &cptr, &l); - *units = kjoules; - kilo = TRUE; - joul = TRUE; - if (j == EMPTY) - { - return (OK); - } - if (j == UPPER || j == LOWER) - { - str_tolower(token); - if (strstr(token, "k") != token) - { - /* convert to kilo */ - kilo = FALSE; - *delta_h /= 1000.; - } - if (strstr(token, "c") != NULL) - { - /* convert to joules */ - *delta_h *= JOULES_PER_CALORIE; - joul = FALSE; - } - } - if (kilo == TRUE && joul == TRUE) - { - *units = kjoules; - } - else if (kilo == FALSE && joul == TRUE) - { - *units = joules; - } - else if (kilo == TRUE && joul == FALSE) - { - *units = kcal; - } - else if (kilo == FALSE && joul == FALSE) - { - *units = cal; - } - return (OK); + int j, l, kilo, joul; + char token[MAX_LENGTH]; + /* + * Read delta H + */ + *delta_h = 0.0; + std::string stds(cptr_in); + replace(stds, "=", " "); + const char *cptr = stds.c_str(); + j = copy_token(token, &cptr, &l); + if (j == EMPTY) { + input_error++; + error_msg("Expecting numeric value for delta H.", CONTINUE); + return (ERROR); + } + if (sscanf(token, SCANFORMAT, delta_h) < 1) { + input_error++; + error_msg("Expecting numeric value for delta H.", CONTINUE); + return (ERROR); + } + /* + * Read delta H units + */ + j = copy_token(token, &cptr, &l); + *units = kjoules; + kilo = TRUE; + joul = TRUE; + if (j == EMPTY) { + return (OK); + } + if (j == UPPER || j == LOWER) { + str_tolower(token); + if (strstr(token, "k") != token) { + /* convert to kilo */ + kilo = FALSE; + *delta_h /= 1000.; + } + if (strstr(token, "c") != NULL) { + /* convert to joules */ + *delta_h *= JOULES_PER_CALORIE; + joul = FALSE; + } + } + if (kilo == TRUE && joul == TRUE) { + *units = kjoules; + } else if (kilo == FALSE && joul == TRUE) { + *units = joules; + } else if (kilo == TRUE && joul == FALSE) { + *units = kcal; + } else if (kilo == FALSE && joul == FALSE) { + *units = cal; + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_analytical_expression_only(const char* cptr, LDBLE * log_k) +int Phreeqc::read_analytical_expression_only(const char *cptr, LDBLE *log_k) /* ---------------------------------------------------------------------- */ { - int j; - int num_terms = T_A6 - T_A1 + 1; -/* - * Read analytical expression - */ - for (j = 0; j < num_terms; j++) - { - log_k[j] = 0.0; - } - j = sscanf(cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, - &(log_k[0]), &(log_k[1]), &(log_k[2]), &(log_k[3]), - &(log_k[4]), &(log_k[5])); - if (j < 1) - { - input_error++; - error_msg("Expecting numeric values for analytical expression.", - CONTINUE); - return (ERROR); - } - return (OK); + int j; + int num_terms = T_A6 - T_A1 + 1; + /* + * Read analytical expression + */ + for (j = 0; j < num_terms; j++) { + log_k[j] = 0.0; + } + j = sscanf(cptr, + SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, + &(log_k[0]), &(log_k[1]), &(log_k[2]), &(log_k[3]), &(log_k[4]), + &(log_k[5])); + if (j < 1) { + input_error++; + error_msg("Expecting numeric values for analytical expression.", CONTINUE); + return (ERROR); + } + return (OK); } /* VP: Density Start */ /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_millero_abcdef (const char* cptr, LDBLE * abcdef) +int Phreeqc::read_millero_abcdef(const char *cptr, LDBLE *abcdef) /* ---------------------------------------------------------------------- */ { int j; -/* - * Read a, b, c, d, e, f, and kappa parameters for Millero density model. - */ - for (j = 0; j < 7; j++) - { + /* + * Read a, b, c, d, e, f, and kappa parameters for Millero density model. + */ + for (j = 0; j < 7; j++) { abcdef[j] = 0.0; } - j = sscanf (cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, - &(abcdef[0]), &(abcdef[1]), &(abcdef[2]), &(abcdef[3]), &(abcdef[4]), &(abcdef[5]), &(abcdef[6])); - if (j < 1) - { + j = sscanf(cptr, + SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT + SCANFORMAT, + &(abcdef[0]), &(abcdef[1]), &(abcdef[2]), &(abcdef[3]), + &(abcdef[4]), &(abcdef[5]), &(abcdef[6])); + if (j < 1) { input_error++; - error_msg ("Expecting numeric values for analytical expression.", - CONTINUE); + error_msg("Expecting numeric values for analytical expression.", CONTINUE); return (ERROR); } return (OK); @@ -3320,4823 +3006,4274 @@ read_millero_abcdef (const char* cptr, LDBLE * abcdef) /* VP: Density End */ /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_viscosity_parms(const char* cptr, LDBLE * Jones_Dole) +int Phreeqc::read_viscosity_parms(const char *cptr, LDBLE *Jones_Dole) /* ---------------------------------------------------------------------- */ { int j; -/* - * Read . - */ - for (j = 0; j <= 9; j++) - { + /* + * Read . + */ + for (j = 0; j <= 9; j++) { Jones_Dole[j] = 0.0; } - j = sscanf (cptr, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, - &(Jones_Dole[0]), &(Jones_Dole[1]), &(Jones_Dole[2]), &(Jones_Dole[3]), &(Jones_Dole[4]), &(Jones_Dole[5]), &(Jones_Dole[6]), &(Jones_Dole[7]), &(Jones_Dole[8]), &(Jones_Dole[9])); - if (j < 1) - { + j = sscanf(cptr, + SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT + SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, + &(Jones_Dole[0]), &(Jones_Dole[1]), &(Jones_Dole[2]), + &(Jones_Dole[3]), &(Jones_Dole[4]), &(Jones_Dole[5]), + &(Jones_Dole[6]), &(Jones_Dole[7]), &(Jones_Dole[8]), + &(Jones_Dole[9])); + if (j < 1) { input_error++; - error_msg ("Expecting numeric values for viscosity calculation.", - CONTINUE); + error_msg("Expecting numeric values for viscosity calculation.", CONTINUE); return (ERROR); } return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_incremental_reactions(void) +int Phreeqc::read_incremental_reactions(void) /* ---------------------------------------------------------------------- */ { -/* - * Define flow only - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int j, l; - const char* cptr; - char token[MAX_LENGTH]; + /* + * Define flow only + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int j, l; + const char *cptr; + char token[MAX_LENGTH]; - cptr = line; - /* read keyword */ - copy_token(token, &cptr, &l); + cptr = line; + /* read keyword */ + copy_token(token, &cptr, &l); - /* read true or false */ - incremental_reactions = get_true_false(cptr, TRUE); -/* - * find next keyword - */ - while ((j = - check_line("Subroutine Read", FALSE, TRUE, TRUE, - FALSE)) != KEYWORD) - { - /* empty, eof, keyword, print */ - if (j == EOF) - return (EOF); - error_string = sformatf( "Unknown input: %s", line); - error_msg(error_string, CONTINUE); - input_error++; - } - return (OK); + /* read true or false */ + incremental_reactions = get_true_false(cptr, TRUE); + /* + * find next keyword + */ + while ((j = check_line("Subroutine Read", FALSE, TRUE, TRUE, FALSE)) != + KEYWORD) { + /* empty, eof, keyword, print */ + if (j == EOF) + return (EOF); + error_string = sformatf("Unknown input: %s", line); + error_msg(error_string, CONTINUE); + input_error++; + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_master_species(void) +int Phreeqc::read_master_species(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads master species data from data file or input file - */ - int j, i, l; - const char* cptr, *cptr1; - LDBLE l_z; - class element *elts_ptr; - class species *s_ptr; - char token[MAX_LENGTH]; + /* + * Reads master species data from data file or input file + */ + int j, i, l; + const char *cptr, *cptr1; + LDBLE l_z; + class element *elts_ptr; + class species *s_ptr; + char token[MAX_LENGTH]; - elts_ptr = NULL; - for (;;) - { - j = check_line("Master species", FALSE, TRUE, TRUE, TRUE); - if (j == EOF || j == KEYWORD) - { - break; - } -/* - * Get element name with valence, allocate space, store - */ - cptr = line; -/* - * Get element name and save pointer to character string - */ - if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[') - { - parse_error++; - error_msg("Reading element for master species.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } - /* - if (token[0] == '[') { - cptr1 = token; - get_elt(&cptr, element, &l); - Utilities::strcpy_safe(token, MAX_LENGTH, element); - } - */ - replace("(+", "(", token); -/* - * Delete master if it exists - */ - master_delete(token); -/* - * Increase pointer array, if necessary, and malloc space - */ - size_t count_master = master.size(); - master.resize(count_master + 1); - master[count_master] = master_alloc(); -/* - * Set type to AQ - */ - master[count_master]->type = AQ; -/* - * Save element name - */ - master[count_master]->elt = element_store(token); - std::string ename = token; -/* - * Save pointer to species data for master species - */ - if ((copy_token(token, &cptr, &l) != UPPER) && - token[0] != '[' && (strcmp_nocase_arg1(token, "e-") != 0)) - { - parse_error++; - error_msg("Reading master species name.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } + elts_ptr = NULL; + for (;;) { + j = check_line("Master species", FALSE, TRUE, TRUE, TRUE); + if (j == EOF || j == KEYWORD) { + break; + } + /* + * Get element name with valence, allocate space, store + */ + cptr = line; + /* + * Get element name and save pointer to character string + */ + if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[') { + parse_error++; + error_msg("Reading element for master species.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } + /* + if (token[0] == '[') { + cptr1 = token; + get_elt(&cptr, element, &l); + Utilities::strcpy_safe(token, MAX_LENGTH, element); + } + */ + replace("(+", "(", token); + /* + * Delete master if it exists + */ + master_delete(token); + /* + * Increase pointer array, if necessary, and malloc space + */ + size_t count_master = master.size(); + master.resize(count_master + 1); + master[count_master] = master_alloc(); + /* + * Set type to AQ + */ + master[count_master]->type = AQ; + /* + * Save element name + */ + master[count_master]->elt = element_store(token); + std::string ename = token; + /* + * Save pointer to species data for master species + */ + if ((copy_token(token, &cptr, &l) != UPPER) && token[0] != '[' && + (strcmp_nocase_arg1(token, "e-") != 0)) { + parse_error++; + error_msg("Reading master species name.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } - s_ptr = s_search(token); - if (s_ptr != NULL) - { - master[count_master]->s = s_ptr; - } - else - { - cptr1 = token; - std::string token1; - get_token(&cptr1, token1, &l_z, &l); - master[count_master]->s = s_store(token1.c_str(), l_z, FALSE); - } - - std::string sname = token; - replace("("," ", ename); - std::istringstream iss(ename); - iss >> ename; - if (ename != "e" && ename != "E" && ename != "Alkalinity" && std::string::npos == sname.find(ename)) - { - input_error++; - std::ostringstream oss; - oss << "Master species, " << sname << " must contain the element, " << ename; - error_msg(oss.str().c_str(), CONTINUE); - continue; - } + s_ptr = s_search(token); + if (s_ptr != NULL) { + master[count_master]->s = s_ptr; + } else { + cptr1 = token; + std::string token1; + get_token(&cptr1, token1, &l_z, &l); + master[count_master]->s = s_store(token1.c_str(), l_z, FALSE); + } -/* - * Read alkalinity for species - */ - copy_token(token, &cptr, &l); - i = sscanf(token, SCANFORMAT, &master[count_master]->alk); - if (i != 1) - { - input_error++; - if (elts_ptr != NULL) - { - error_string = sformatf( - "Expected alkalinity for master species, %s, in master species input.", - elts_ptr->name); - } - else - { - error_string = sformatf( - "Expected alkalinity for master species in master species input."); - } - error_msg(error_string, CONTINUE); - continue; - } -/* - * Read default gfw for species - */ - i = copy_token(token, &cptr, &l); - if (i == DIGIT) - { - (void)sscanf(token, SCANFORMAT, &master[count_master]->gfw); - } - else if (i == UPPER) - { - master[count_master]->gfw_formula = string_hsave(token); - } - else - { - input_error++; - if (elts_ptr != NULL) - { - error_string = sformatf( - "Expected gram formula weight for master species, %s, in master species input.", - elts_ptr->name); - } - else - { - error_string = sformatf( - "Expected gram formula weight for master species in master species input."); - } - error_msg(error_string, CONTINUE); - continue; - } -/* - * MAKE LISTS OF PRIMARY AND SECONDARY MASTER SPECIES - */ - if (strchr(master[count_master]->elt->name, '(') == NULL) - { - master[count_master]->primary = TRUE; - /* Read gram formula weight for primary */ - if (strcmp(master[count_master]->elt->name, "E") != 0) - { - elts_ptr = master[count_master]->elt; - i = copy_token(token, &cptr, &l); - if (i == DIGIT) - { - (void)sscanf(token, SCANFORMAT, &elts_ptr->gfw); - } - else - { - input_error++; - if (elts_ptr != NULL) - { - error_string = sformatf( - "Expected gram formula weight for element, %s.", - elts_ptr->name); - } - else - { - error_string = sformatf( - "Expected gram formula weight for element."); - } + std::string sname = token; + replace("(", " ", ename); + std::istringstream iss(ename); + iss >> ename; + if (ename != "e" && ename != "E" && ename != "Alkalinity" && + std::string::npos == sname.find(ename)) { + input_error++; + std::ostringstream oss; + oss << "Master species, " << sname << " must contain the element, " + << ename; + error_msg(oss.str().c_str(), CONTINUE); + continue; + } - error_msg(error_string, CONTINUE); - continue; - } - } - } - else - { - master[count_master]->primary = FALSE; - } - } - gfw_map.clear(); - return (j); + /* + * Read alkalinity for species + */ + copy_token(token, &cptr, &l); + i = sscanf(token, SCANFORMAT, &master[count_master]->alk); + if (i != 1) { + input_error++; + if (elts_ptr != NULL) { + error_string = sformatf("Expected alkalinity for master species, %s, " + "in master species input.", + elts_ptr->name); + } else { + error_string = sformatf( + "Expected alkalinity for master species in master species input."); + } + error_msg(error_string, CONTINUE); + continue; + } + /* + * Read default gfw for species + */ + i = copy_token(token, &cptr, &l); + if (i == DIGIT) { + (void)sscanf(token, SCANFORMAT, &master[count_master]->gfw); + } else if (i == UPPER) { + master[count_master]->gfw_formula = string_hsave(token); + } else { + input_error++; + if (elts_ptr != NULL) { + error_string = sformatf("Expected gram formula weight for master " + "species, %s, in master species input.", + elts_ptr->name); + } else { + error_string = sformatf("Expected gram formula weight for master " + "species in master species input."); + } + error_msg(error_string, CONTINUE); + continue; + } + /* + * MAKE LISTS OF PRIMARY AND SECONDARY MASTER SPECIES + */ + if (strchr(master[count_master]->elt->name, '(') == NULL) { + master[count_master]->primary = TRUE; + /* Read gram formula weight for primary */ + if (strcmp(master[count_master]->elt->name, "E") != 0) { + elts_ptr = master[count_master]->elt; + i = copy_token(token, &cptr, &l); + if (i == DIGIT) { + (void)sscanf(token, SCANFORMAT, &elts_ptr->gfw); + } else { + input_error++; + if (elts_ptr != NULL) { + error_string = + sformatf("Expected gram formula weight for element, %s.", + elts_ptr->name); + } else { + error_string = + sformatf("Expected gram formula weight for element."); + } + + error_msg(error_string, CONTINUE); + continue; + } + } + } else { + master[count_master]->primary = FALSE; + } + } + gfw_map.clear(); + return (j); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_mix(void) +int Phreeqc::read_mix(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads mixing fractions - */ - int n_user; - int return_value; - int n_solution; - LDBLE fraction; - int j, i, l; - const char* cptr; - char token[MAX_LENGTH]; - cxxMix temp_mix; + /* + * Reads mixing fractions + */ + int n_user; + int return_value; + int n_solution; + LDBLE fraction; + int j, i, l; + const char *cptr; + char token[MAX_LENGTH]; + cxxMix temp_mix; - cptr = line; - temp_mix.read_number_description(cptr); - n_user = temp_mix.Get_n_user(); -/* - * Set use data to first read - */ - if (use.Get_mix_in() == FALSE) - { - use.Set_mix_in(true); - use.Set_n_mix_user(n_user); - } -/* - * Read mixture data - */ - for (;;) - { - return_value = check_line("Mixture data", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - if (return_value == EOF || return_value == KEYWORD) - { - break; - } - cptr = line; -/* - * Read n_user - */ - i = copy_token(token, &cptr, &l); - if (i == DIGIT) - { - (void)sscanf(token, "%d ", &n_solution); - } - else - { - input_error++; - error_msg("Expected a solution number in mix input.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } -/* - * Read fraction for solution - */ - copy_token(token, &cptr, &l); - j = sscanf(token, SCANFORMAT, &fraction); - if (j != 1) - { - input_error++; - error_msg("Expected a mixing fraction.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } - -/* - * Save data - */ - temp_mix.Add(n_solution ,fraction); - } - if (temp_mix.Get_mixComps().size() == 0) - { - input_error++; - error_msg - ("Must define at least one solution number and mixing fraction for MIX input.", - CONTINUE); - } - Rxn_mix_map[n_user] = temp_mix; + cptr = line; + temp_mix.read_number_description(cptr); + n_user = temp_mix.Get_n_user(); + /* + * Set use data to first read + */ + if (use.Get_mix_in() == FALSE) { + use.Set_mix_in(true); + use.Set_n_mix_user(n_user); + } + /* + * Read mixture data + */ + for (;;) { + return_value = check_line("Mixture data", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + if (return_value == EOF || return_value == KEYWORD) { + break; + } + cptr = line; + /* + * Read n_user + */ + i = copy_token(token, &cptr, &l); + if (i == DIGIT) { + (void)sscanf(token, "%d ", &n_solution); + } else { + input_error++; + error_msg("Expected a solution number in mix input.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } + /* + * Read fraction for solution + */ + copy_token(token, &cptr, &l); + j = sscanf(token, SCANFORMAT, &fraction); + if (j != 1) { + input_error++; + error_msg("Expected a mixing fraction.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } - // copy if needed - if (temp_mix.Get_n_user_end() > n_user) - { - int i; - for (i = n_user + 1; i <= temp_mix.Get_n_user_end(); i++) - { - Utilities::Rxn_copy(Rxn_mix_map, n_user, i); - } - } + /* + * Save data + */ + temp_mix.Add(n_solution, fraction); + } + if (temp_mix.Get_mixComps().size() == 0) { + input_error++; + error_msg("Must define at least one solution number and mixing fraction " + "for MIX input.", + CONTINUE); + } + Rxn_mix_map[n_user] = temp_mix; - return (return_value); + // copy if needed + if (temp_mix.Get_n_user_end() > n_user) { + int i; + for (i = n_user + 1; i <= temp_mix.Get_n_user_end(); i++) { + Utilities::Rxn_copy(Rxn_mix_map, n_user, i); + } + } + + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_entity_mix(std::map &mix_map) +int Phreeqc::read_entity_mix(std::map &mix_map) /* ---------------------------------------------------------------------- */ { -/* - * Reads mixing fractions - */ - int return_value; - int n_solution; - LDBLE fraction; - int j, i, l; - const char* cptr; - char token[MAX_LENGTH]; - cxxMix temp_mix; + /* + * Reads mixing fractions + */ + int return_value; + int n_solution; + LDBLE fraction; + int j, i, l; + const char *cptr; + char token[MAX_LENGTH]; + cxxMix temp_mix; -/* - * Read mix number - */ - cptr = line; - temp_mix.read_number_description(line); -/* - * Read mixture data - */ - for (;;) - { - return_value = check_line("Mix raw data", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - if (return_value == EOF || return_value == KEYWORD) - { - break; - } - cptr = line; -/* - * Read n_user - */ - i = copy_token(token, &cptr, &l); - if (i == DIGIT) - { - (void)sscanf(token, "%d ", &n_solution); - } - else - { - input_error++; - error_msg("Expected a number in mix input.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } -/* - * Read fraction for entity - */ - copy_token(token, &cptr, &l); - j = sscanf(token, SCANFORMAT, &fraction); - if (j != 1) - { - input_error++; - error_msg("Expected a mixing fraction.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } -/* - * Save data - */ - temp_mix.Add(n_solution ,fraction); - } - if (temp_mix.Get_mixComps().size() == 0) - { - input_error++; - error_msg - ("Must define at least one number and mixing fraction for mix input.", - CONTINUE); - } - mix_map[temp_mix.Get_n_user()] = temp_mix; - return (return_value); + /* + * Read mix number + */ + cptr = line; + temp_mix.read_number_description(line); + /* + * Read mixture data + */ + for (;;) { + return_value = check_line("Mix raw data", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + if (return_value == EOF || return_value == KEYWORD) { + break; + } + cptr = line; + /* + * Read n_user + */ + i = copy_token(token, &cptr, &l); + if (i == DIGIT) { + (void)sscanf(token, "%d ", &n_solution); + } else { + input_error++; + error_msg("Expected a number in mix input.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } + /* + * Read fraction for entity + */ + copy_token(token, &cptr, &l); + j = sscanf(token, SCANFORMAT, &fraction); + if (j != 1) { + input_error++; + error_msg("Expected a mixing fraction.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } + /* + * Save data + */ + temp_mix.Add(n_solution, fraction); + } + if (temp_mix.Get_mixComps().size() == 0) { + input_error++; + error_msg( + "Must define at least one number and mixing fraction for mix input.", + CONTINUE); + } + mix_map[temp_mix.Get_n_user()] = temp_mix; + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_number_description(const char* cptr, int *n_user, - int *n_user_end, char **description, int allow_negative) +int Phreeqc::read_number_description(const char *cptr, int *n_user, + int *n_user_end, char **description, + int allow_negative) /* ---------------------------------------------------------------------- */ { - int l, n; - char token[MAX_LENGTH]; - const char* cptr1; -/* - * Read user number, allow negative numbers Oct 3, 2011 - */ - copy_token(token, &cptr, &l); // keyword - cptr1 = cptr; - copy_token(token, &cptr, &l); + int l, n; + char token[MAX_LENGTH]; + const char *cptr1; + /* + * Read user number, allow negative numbers Oct 3, 2011 + */ + copy_token(token, &cptr, &l); // keyword + cptr1 = cptr; + copy_token(token, &cptr, &l); - if (!isdigit(token[0]) && token[0] != '-') - { - *n_user = 1; - *n_user_end = 1; - } - else - { - if (replace("-", " ", &token[1])) - { - n = sscanf(token, "%d%d", n_user, n_user_end); - if (n != 2) - { - if (n == 0) - { - *n_user_end = *n_user = 1; - } - else - { - *n_user_end = *n_user; - } - if (next_keyword >= 0) - { - error_string = sformatf( "Reading number range for %s.", Keywords::Keyword_name_search(next_keyword).c_str()); - } - else - { - error_string = sformatf( "Reading number range for keyword."); - } - error_msg(error_string, CONTINUE); - input_error++; - } - cptr1 = cptr; - } - else - { - n = sscanf(token, "%d", n_user); - if (n != 1) - { - if (next_keyword >= 0) - { - error_string = sformatf( "Reading number range for %s.", Keywords::Keyword_name_search(next_keyword).c_str()); - } - else - { - error_string = sformatf( "Reading number range for keyword."); - } - error_msg(error_string, CONTINUE); - input_error++; - } - *n_user_end = *n_user; - cptr1 = cptr; - }; - } - if (*n_user < 0 && allow_negative == FALSE) - { - error_string = sformatf( "Negative number in number range not allowed for keyword."); - error_msg(error_string, CONTINUE); - input_error++; - } -/* - * Read description - */ - for (; isspace((int) cptr1[0]); cptr1++); - *description = string_duplicate(cptr1); - return (OK); + if (!isdigit(token[0]) && token[0] != '-') { + *n_user = 1; + *n_user_end = 1; + } else { + if (replace("-", " ", &token[1])) { + n = sscanf(token, "%d%d", n_user, n_user_end); + if (n != 2) { + if (n == 0) { + *n_user_end = *n_user = 1; + } else { + *n_user_end = *n_user; + } + if (next_keyword >= 0) { + error_string = + sformatf("Reading number range for %s.", + Keywords::Keyword_name_search(next_keyword).c_str()); + } else { + error_string = sformatf("Reading number range for keyword."); + } + error_msg(error_string, CONTINUE); + input_error++; + } + cptr1 = cptr; + } else { + n = sscanf(token, "%d", n_user); + if (n != 1) { + if (next_keyword >= 0) { + error_string = + sformatf("Reading number range for %s.", + Keywords::Keyword_name_search(next_keyword).c_str()); + } else { + error_string = sformatf("Reading number range for keyword."); + } + error_msg(error_string, CONTINUE); + input_error++; + } + *n_user_end = *n_user; + cptr1 = cptr; + }; + } + if (*n_user < 0 && allow_negative == FALSE) { + error_string = + sformatf("Negative number in number range not allowed for keyword."); + error_msg(error_string, CONTINUE); + input_error++; + } + /* + * Read description + */ + for (; isspace((int)cptr1[0]); cptr1++) + ; + *description = string_duplicate(cptr1); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_phases(void) +int Phreeqc::read_phases(void) /* ---------------------------------------------------------------------- */ { -/* - * Read data for phases, parse equations - */ - int j, i, l; - int association; - const char* cptr; - char token[MAX_LENGTH]; - char token1[MAX_LENGTH]; - class phase *phase_ptr; - class rxn_token *token_ptr; + /* + * Read data for phases, parse equations + */ + int j, i, l; + int association; + const char *cptr; + char token[MAX_LENGTH]; + char token1[MAX_LENGTH]; + class phase *phase_ptr; + class rxn_token *token_ptr; - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "no_check", /* 0 */ - "check", /* 1 */ - "log_k", /* 2 */ - "logk", /* 3 */ - "delta_h", /* 4 */ - "deltah", /* 5 */ - "analytical_expression", /* 6 */ - "a_e", /* 7 */ - "ae", /* 8 */ - "add_logk", /* 9 */ - "add_log_k", /* 10 */ - "add_constant", /* 11 */ - "t_c", /* 12 */ - "p_c", /* 13 */ - "omega", /* 14 */ - "vm" /* 15, molar volume, must replace delta_v */ - }; - int count_opt_list = 16; - association = FALSE; -/* - * Read eqn from file and call parser - */ - opt_save = OPTION_DEFAULT; - return_value = UNKNOWN; - phase_ptr = NULL; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in PHASES keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* no_check */ - if (phase_ptr == NULL) - break; - phase_ptr->check_equation = FALSE; - break; - case 1: /* check */ - if (phase_ptr == NULL) - break; - phase_ptr->check_equation = TRUE; - break; - case 2: /* log_k */ - case 3: /* logk */ - if (phase_ptr == NULL) - break; - read_log_k_only(next_char, &phase_ptr->logk[0]); - opt_save = OPTION_DEFAULT; - break; - case 4: /* delta_h */ - case 5: /* deltah */ - if (phase_ptr == NULL) - break; - read_delta_h_only(next_char, &phase_ptr->logk[1], - &phase_ptr->original_units); - opt_save = OPTION_DEFAULT; - break; - case 6: /* analytical_expression */ - case 7: /* a_e */ - case 8: /* ae */ - if (phase_ptr == NULL) - break; - read_analytical_expression_only(next_char, &(phase_ptr->logk[T_A1])); - opt_save = OPTION_DEFAULT; - break; - case 9: /* add_logk */ - case 10: /* add_log_k */ - { - if (phase_ptr == NULL) - break; - size_t count_add_logk = phase_ptr->add_logk.size(); - phase_ptr->add_logk.resize(count_add_logk + 1); - /* read name */ - if (copy_token(token, &next_char, &i) == EMPTY) - { - input_error++; - error_string = sformatf( - "Expected the name of a NAMED_EXPRESSION."); - error_msg(error_string, CONTINUE); - break; - } - phase_ptr->add_logk[count_add_logk].name = - string_hsave(token); - /* read coef */ - i = sscanf(next_char, SCANFORMAT, - &phase_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - phase_ptr->add_logk[count_add_logk].coef = 1; - } - opt_save = OPTION_DEFAULT; - } - break; - case 11: /* add_constant */ - { - if (phase_ptr == NULL) - break; - size_t count_add_logk = phase_ptr->add_logk.size(); - phase_ptr->add_logk.resize(count_add_logk + 1); - i = sscanf(next_char, SCANFORMAT, - &phase_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - input_error++; - error_string = sformatf( - "Expected the constant to add for log_K definition."); - error_msg(error_string, CONTINUE); - break; - } - /* set name */ - phase_ptr->add_logk[count_add_logk].name = - string_hsave("XconstantX"); - opt_save = OPTION_DEFAULT; - } - break; - case 12: /* T_c */ - if (phase_ptr == NULL) - break; - read_t_c_only(next_char, &phase_ptr->t_c); - opt_save = OPTION_DEFAULT; - break; - case 13: /* P_c */ - if (phase_ptr == NULL) - break; - read_p_c_only(next_char, &phase_ptr->p_c); - opt_save = OPTION_DEFAULT; - break; - case 14: /* Omega */ - if (phase_ptr == NULL) - break; - read_omega_only(next_char, &phase_ptr->omega); - opt_save = OPTION_DEFAULT; - break; - case 15: /* vm, molar volume */ - if (phase_ptr == NULL) - break; - read_phase_vm(next_char, &(phase_ptr->logk[vm0]), - &phase_ptr->original_deltav_units); - phase_ptr->delta_v[1] = phase_ptr->logk[vm0]; - opt_save = OPTION_DEFAULT; - break; - case OPTION_DEFAULT: - { - /* - * Get element name and save pointer to character string - */ - phase_ptr = NULL; - cptr = line; - copy_token(token, &cptr, &l); - /* - * Get and parse equation - */ - j = check_line("Phase equation", FALSE, TRUE, TRUE, TRUE); - if (j == EOF || j == KEYWORD) - { - return_value = j; - break; - } - if (j == OPTION) - { - parse_error++; - error_string = sformatf("Expecting equation for phase %s.", token); - error_msg(error_string, CONTINUE); - error_msg("Parsing equation.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - std::vector new_elt_list; - if (parse_eq(line, new_elt_list, association) == ERROR) - { - parse_error++; - error_msg("Parsing equation.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - phase_ptr = phase_store(token); - /* - * Get pointer to each species in the reaction, store new species if necessary - */ - Utilities::strcpy_safe(token1, MAX_LENGTH, trxn.token[0].name); - replace("(g)", "", token1); - replace("(s)", "", token1); - replace("(G)", "", token1); - replace("(S)", "", token1); - phase_ptr->formula = string_hsave(token1); - for (i = 1; i < count_trxn; i++) - { - if ((strstr(trxn.token[i].name, "(s)") == NULL) && - (strstr(trxn.token[i].name, "(g)") == NULL) && - (strstr(trxn.token[i].name, "(S)") == NULL) && - (strstr(trxn.token[i].name, "(G)") == NULL)) - { - Utilities::strcpy_safe(token1, MAX_LENGTH, trxn.token[i].name); - replace("(aq)", "", token1); - replace("(AQ)", "", token1); - replace("H2O(l)", "H2O", token1); - replace("(H2O(L)", "H2O", token1); - trxn.token[i].s = s_store(token1, trxn.token[i].z, FALSE); - } - else - { - trxn.token[i].s = NULL; - } - } - /* - * Save element list - */ - phase_ptr->next_elt = new_elt_list; - /* - * Copy reaction to reaction for phase, first token (token[0]) is not used - * except to check that coef of phase formula = 1.0 - */ - trxn_copy(phase_ptr->rxn); - token_ptr = &phase_ptr->rxn.token[0]; - token_ptr[0].name = trxn.token[1].name; - token_ptr[i].s = NULL; - token_ptr[i].name = NULL; - /* - * Set type for phase - */ - phase_ptr->type = SOLID; - opt_save = OPTION_DEFAULT; - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "no_check", /* 0 */ + "check", /* 1 */ + "log_k", /* 2 */ + "logk", /* 3 */ + "delta_h", /* 4 */ + "deltah", /* 5 */ + "analytical_expression", /* 6 */ + "a_e", /* 7 */ + "ae", /* 8 */ + "add_logk", /* 9 */ + "add_log_k", /* 10 */ + "add_constant", /* 11 */ + "t_c", /* 12 */ + "p_c", /* 13 */ + "omega", /* 14 */ + "vm" /* 15, molar volume, must replace delta_v */ + }; + int count_opt_list = 16; + association = FALSE; + /* + * Read eqn from file and call parser + */ + opt_save = OPTION_DEFAULT; + return_value = UNKNOWN; + phase_ptr = NULL; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in PHASES keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* no_check */ + if (phase_ptr == NULL) + break; + phase_ptr->check_equation = FALSE; + break; + case 1: /* check */ + if (phase_ptr == NULL) + break; + phase_ptr->check_equation = TRUE; + break; + case 2: /* log_k */ + case 3: /* logk */ + if (phase_ptr == NULL) + break; + read_log_k_only(next_char, &phase_ptr->logk[0]); + opt_save = OPTION_DEFAULT; + break; + case 4: /* delta_h */ + case 5: /* deltah */ + if (phase_ptr == NULL) + break; + read_delta_h_only(next_char, &phase_ptr->logk[1], + &phase_ptr->original_units); + opt_save = OPTION_DEFAULT; + break; + case 6: /* analytical_expression */ + case 7: /* a_e */ + case 8: /* ae */ + if (phase_ptr == NULL) + break; + read_analytical_expression_only(next_char, &(phase_ptr->logk[T_A1])); + opt_save = OPTION_DEFAULT; + break; + case 9: /* add_logk */ + case 10: /* add_log_k */ + { + if (phase_ptr == NULL) + break; + size_t count_add_logk = phase_ptr->add_logk.size(); + phase_ptr->add_logk.resize(count_add_logk + 1); + /* read name */ + if (copy_token(token, &next_char, &i) == EMPTY) { + input_error++; + error_string = sformatf("Expected the name of a NAMED_EXPRESSION."); + error_msg(error_string, CONTINUE); + break; + } + phase_ptr->add_logk[count_add_logk].name = string_hsave(token); + /* read coef */ + i = sscanf(next_char, SCANFORMAT, + &phase_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + phase_ptr->add_logk[count_add_logk].coef = 1; + } + opt_save = OPTION_DEFAULT; + } break; + case 11: /* add_constant */ + { + if (phase_ptr == NULL) + break; + size_t count_add_logk = phase_ptr->add_logk.size(); + phase_ptr->add_logk.resize(count_add_logk + 1); + i = sscanf(next_char, SCANFORMAT, + &phase_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + input_error++; + error_string = + sformatf("Expected the constant to add for log_K definition."); + error_msg(error_string, CONTINUE); + break; + } + /* set name */ + phase_ptr->add_logk[count_add_logk].name = string_hsave("XconstantX"); + opt_save = OPTION_DEFAULT; + } break; + case 12: /* T_c */ + if (phase_ptr == NULL) + break; + read_t_c_only(next_char, &phase_ptr->t_c); + opt_save = OPTION_DEFAULT; + break; + case 13: /* P_c */ + if (phase_ptr == NULL) + break; + read_p_c_only(next_char, &phase_ptr->p_c); + opt_save = OPTION_DEFAULT; + break; + case 14: /* Omega */ + if (phase_ptr == NULL) + break; + read_omega_only(next_char, &phase_ptr->omega); + opt_save = OPTION_DEFAULT; + break; + case 15: /* vm, molar volume */ + if (phase_ptr == NULL) + break; + read_phase_vm(next_char, &(phase_ptr->logk[vm0]), + &phase_ptr->original_deltav_units); + phase_ptr->delta_v[1] = phase_ptr->logk[vm0]; + opt_save = OPTION_DEFAULT; + break; + case OPTION_DEFAULT: { + /* + * Get element name and save pointer to character string + */ + phase_ptr = NULL; + cptr = line; + copy_token(token, &cptr, &l); + /* + * Get and parse equation + */ + j = check_line("Phase equation", FALSE, TRUE, TRUE, TRUE); + if (j == EOF || j == KEYWORD) { + return_value = j; + break; + } + if (j == OPTION) { + parse_error++; + error_string = sformatf("Expecting equation for phase %s.", token); + error_msg(error_string, CONTINUE); + error_msg("Parsing equation.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + std::vector new_elt_list; + if (parse_eq(line, new_elt_list, association) == ERROR) { + parse_error++; + error_msg("Parsing equation.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + phase_ptr = phase_store(token); + /* + * Get pointer to each species in the reaction, store new species if + * necessary + */ + Utilities::strcpy_safe(token1, MAX_LENGTH, trxn.token[0].name); + replace("(g)", "", token1); + replace("(s)", "", token1); + replace("(G)", "", token1); + replace("(S)", "", token1); + phase_ptr->formula = string_hsave(token1); + for (i = 1; i < count_trxn; i++) { + if ((strstr(trxn.token[i].name, "(s)") == NULL) && + (strstr(trxn.token[i].name, "(g)") == NULL) && + (strstr(trxn.token[i].name, "(S)") == NULL) && + (strstr(trxn.token[i].name, "(G)") == NULL)) { + Utilities::strcpy_safe(token1, MAX_LENGTH, trxn.token[i].name); + replace("(aq)", "", token1); + replace("(AQ)", "", token1); + replace("H2O(l)", "H2O", token1); + replace("(H2O(L)", "H2O", token1); + trxn.token[i].s = s_store(token1, trxn.token[i].z, FALSE); + } else { + trxn.token[i].s = NULL; + } + } + /* + * Save element list + */ + phase_ptr->next_elt = new_elt_list; + /* + * Copy reaction to reaction for phase, first token (token[0]) is not + * used except to check that coef of phase formula = 1.0 + */ + trxn_copy(phase_ptr->rxn); + token_ptr = &phase_ptr->rxn.token[0]; + token_ptr[0].name = trxn.token[1].name; + token_ptr[i].s = NULL; + token_ptr[i].name = NULL; + /* + * Set type for phase + */ + phase_ptr->type = SOLID; + opt_save = OPTION_DEFAULT; + } break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_pp_assemblage(void) +int Phreeqc::read_pp_assemblage(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads pp_assemblage data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int j; - int return_value; - int n_user; - const char* cptr; - std::string token; - int opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "force_equality" /* 0 */ - }; - int count_opt_list = 1; - /* - * Find pp_assemblage or realloc space for pp_assemblage - */ - cxxPPassemblage temp_pp_assemblage; - cptr = line; - temp_pp_assemblage.read_number_description(cptr); - n_user = temp_pp_assemblage.Get_n_user(); - cxxPPassemblageComp *comp = NULL; - std::map comps; - temp_pp_assemblage.Set_new_def(true); - /* - * Set use data to first read - */ - if (use.Get_pp_assemblage_in() == FALSE) - { - use.Set_pp_assemblage_in(true); - use.Set_n_pp_assemblage_user(n_user); - } - /* - * Read equilibrium phase data - */ - opt_save = OPTION_DEFAULT; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in EQUILIBRIUM_PHASES keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* force_equality */ - if (comp == NULL) - { - error_msg - ("Force_equality defined before equilibrium phase has been defined.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - else - { - comp->Set_force_equality(get_true_false(next_char, TRUE) == TRUE); - } - break; - case OPTION_DEFAULT: - /* - * Make space, set default - */ - if (comp) - { - comps[comp->Get_name()] = *comp; - } - delete comp; - comp = new cxxPPassemblageComp; - /* - * Read name - */ - cptr = line; - copy_token(token, &cptr); - comp->Set_name(token.c_str()); + /* + * Reads pp_assemblage data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int j; + int return_value; + int n_user; + const char *cptr; + std::string token; + int opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "force_equality" /* 0 */ + }; + int count_opt_list = 1; + /* + * Find pp_assemblage or realloc space for pp_assemblage + */ + cxxPPassemblage temp_pp_assemblage; + cptr = line; + temp_pp_assemblage.read_number_description(cptr); + n_user = temp_pp_assemblage.Get_n_user(); + cxxPPassemblageComp *comp = NULL; + std::map comps; + temp_pp_assemblage.Set_new_def(true); + /* + * Set use data to first read + */ + if (use.Get_pp_assemblage_in() == FALSE) { + use.Set_pp_assemblage_in(true); + use.Set_n_pp_assemblage_user(n_user); + } + /* + * Read equilibrium phase data + */ + opt_save = OPTION_DEFAULT; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in EQUILIBRIUM_PHASES keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* force_equality */ + if (comp == NULL) { + error_msg( + "Force_equality defined before equilibrium phase has been defined.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } else { + comp->Set_force_equality(get_true_false(next_char, TRUE) == TRUE); + } + break; + case OPTION_DEFAULT: + /* + * Make space, set default + */ + if (comp) { + comps[comp->Get_name()] = *comp; + } + delete comp; + comp = new cxxPPassemblageComp; + /* + * Read name + */ + cptr = line; + copy_token(token, &cptr); + comp->Set_name(token.c_str()); - if ((j = copy_token(token, &cptr)) == EMPTY) - continue; - /* - * Read saturation index - */ - j = sscanf(token.c_str(), SCANFORMAT, &dummy); - comp->Set_si(dummy); - comp->Set_si_org(dummy); - if (j != 1) - { - error_msg("Expected saturation index.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - continue; - } - /* - * Adding a reaction to the phase boundary - */ - if ((j = copy_token(token, &cptr)) == EMPTY) - continue; - if (j == UPPER || j == LOWER) - { - comp->Set_add_formula(token.c_str()); - j = copy_token(token, &cptr); - } - /* - * Read amount - */ - if (j == EMPTY) - continue; - j = sscanf(token.c_str(), SCANFORMAT, &dummy); - if (dummy < 0) - { - error_string = sformatf( "Moles of mineral < 0, reset to 0."); - dummy = 0; - warning_msg(error_string); - } - comp->Set_moles(dummy); - if (j != 1) - { - error_msg("Expected amount of mineral.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - continue; - } - if ((j = copy_token(token, &cptr)) == EMPTY) - continue; - Utilities::str_tolower(token); - if (strstr(token.c_str(), "d") == token.c_str()) - { - comp->Set_dissolve_only(true); - comp->Set_precipitate_only(false); - } else if (strstr(token.c_str(), "p") == token.c_str()) - { - comp->Set_precipitate_only(true); - comp->Set_dissolve_only(false); - } - else - { - error_msg - ("Unexpected data at end of equilibrium-phase definition.", - CONTINUE); - input_error++; - continue; - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - if (comp) - { - comps[comp->Get_name()] = *comp; - delete comp; - comp = NULL; - } - temp_pp_assemblage.Set_pp_assemblage_comps(comps); - Rxn_pp_assemblage_map[n_user] = temp_pp_assemblage; - Rxn_new_pp_assemblage.insert(n_user); - return (return_value); + if ((j = copy_token(token, &cptr)) == EMPTY) + continue; + /* + * Read saturation index + */ + j = sscanf(token.c_str(), SCANFORMAT, &dummy); + comp->Set_si(dummy); + comp->Set_si_org(dummy); + if (j != 1) { + error_msg("Expected saturation index.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + continue; + } + /* + * Adding a reaction to the phase boundary + */ + if ((j = copy_token(token, &cptr)) == EMPTY) + continue; + if (j == UPPER || j == LOWER) { + comp->Set_add_formula(token.c_str()); + j = copy_token(token, &cptr); + } + /* + * Read amount + */ + if (j == EMPTY) + continue; + j = sscanf(token.c_str(), SCANFORMAT, &dummy); + if (dummy < 0) { + error_string = sformatf("Moles of mineral < 0, reset to 0."); + dummy = 0; + warning_msg(error_string); + } + comp->Set_moles(dummy); + if (j != 1) { + error_msg("Expected amount of mineral.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + continue; + } + if ((j = copy_token(token, &cptr)) == EMPTY) + continue; + Utilities::str_tolower(token); + if (strstr(token.c_str(), "d") == token.c_str()) { + comp->Set_dissolve_only(true); + comp->Set_precipitate_only(false); + } else if (strstr(token.c_str(), "p") == token.c_str()) { + comp->Set_precipitate_only(true); + comp->Set_dissolve_only(false); + } else { + error_msg("Unexpected data at end of equilibrium-phase definition.", + CONTINUE); + input_error++; + continue; + } + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + if (comp) { + comps[comp->Get_name()] = *comp; + delete comp; + comp = NULL; + } + temp_pp_assemblage.Set_pp_assemblage_comps(comps); + Rxn_pp_assemblage_map[n_user] = temp_pp_assemblage; + Rxn_new_pp_assemblage.insert(n_user); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_reaction(void) +int Phreeqc::read_reaction(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads reaction data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ -/* - * Read reaction - */ - int l; - const char* cptr; - char token[MAX_LENGTH]; - int return_value; - int n_user; -/* - * Defaults - */ - cxxReaction temp_reaction; - cptr = line; - temp_reaction.read_number_description(cptr); - n_user = temp_reaction.Get_n_user(); -/* - * Set use data to first read - */ - if (use.Get_reaction_in() == FALSE) - { - use.Set_reaction_in(true); - use.Set_n_reaction_user(n_user); - } -/* - * Read reaction data - */ - for (;;) - { -/* - * Read line - */ - return_value = check_line("Reaction data", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - if (return_value == EOF || return_value == KEYWORD) - { - break; - } - cptr = line; - copy_token(token, &cptr, &l); - if (isalpha((int) token[0]) || (token[0] == '(') || (token[0] == '[')) - { -/* - * Read reactant information - */ - read_reaction_reactants(&temp_reaction); - } - else - { -/* - * Read steps information - */ - read_reaction_steps(&temp_reaction); - } - } -/* - * Default 1 mol of reaction - */ - if (temp_reaction.Get_steps().size() == 0) - { - std::vector v; - v.push_back(1.0); - temp_reaction.Set_steps(v); - } - if (temp_reaction.Get_equalIncrements()) - { - if (temp_reaction.Get_countSteps() == 0) - { - temp_reaction.Set_countSteps(1); - } - } - Rxn_reaction_map[n_user] = temp_reaction; - // copy if needed - Utilities::Rxn_copies(Rxn_reaction_map, n_user, temp_reaction.Get_n_user_end()); + /* + * Reads reaction data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + /* + * Read reaction + */ + int l; + const char *cptr; + char token[MAX_LENGTH]; + int return_value; + int n_user; + /* + * Defaults + */ + cxxReaction temp_reaction; + cptr = line; + temp_reaction.read_number_description(cptr); + n_user = temp_reaction.Get_n_user(); + /* + * Set use data to first read + */ + if (use.Get_reaction_in() == FALSE) { + use.Set_reaction_in(true); + use.Set_n_reaction_user(n_user); + } + /* + * Read reaction data + */ + for (;;) { + /* + * Read line + */ + return_value = check_line("Reaction data", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + if (return_value == EOF || return_value == KEYWORD) { + break; + } + cptr = line; + copy_token(token, &cptr, &l); + if (isalpha((int)token[0]) || (token[0] == '(') || (token[0] == '[')) { + /* + * Read reactant information + */ + read_reaction_reactants(&temp_reaction); + } else { + /* + * Read steps information + */ + read_reaction_steps(&temp_reaction); + } + } + /* + * Default 1 mol of reaction + */ + if (temp_reaction.Get_steps().size() == 0) { + std::vector v; + v.push_back(1.0); + temp_reaction.Set_steps(v); + } + if (temp_reaction.Get_equalIncrements()) { + if (temp_reaction.Get_countSteps() == 0) { + temp_reaction.Set_countSteps(1); + } + } + Rxn_reaction_map[n_user] = temp_reaction; + // copy if needed + Utilities::Rxn_copies(Rxn_reaction_map, n_user, + temp_reaction.Get_n_user_end()); - return (return_value); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_reaction_reactants(cxxReaction *reaction_ptr) +int Phreeqc::read_reaction_reactants(cxxReaction *reaction_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Read reactants, may be a chemical formula or a pure_phase name - * followed by relative reaction coefficient, default 1.0. - * - */ - std::string token, last_token; - LDBLE coef; - const char* cptr; -/* - * Read one or more reactants - */ - cptr = line; - while (copy_token(token, &cptr) != EMPTY) - { -/* - * Store reactant name, default coefficient - */ - if (isalpha((int) token[0]) || (token[0] == '(') || (token[0] == '[')) - { + /* + * Read reactants, may be a chemical formula or a pure_phase name + * followed by relative reaction coefficient, default 1.0. + * + */ + std::string token, last_token; + LDBLE coef; + const char *cptr; + /* + * Read one or more reactants + */ + cptr = line; + while (copy_token(token, &cptr) != EMPTY) { + /* + * Store reactant name, default coefficient + */ + if (isalpha((int)token[0]) || (token[0] == '(') || (token[0] == '[')) { - reaction_ptr->Get_reactantList()[token] = 1.0; - last_token = token; -/* - * Store relative coefficient - */ - } - else - { - int j = sscanf(token.c_str(), SCANFORMAT, &coef); - if (j == 1 && last_token.size() > 0) - { - reaction_ptr->Get_reactantList()[last_token] = coef; - } - else - { - error_msg("Reading relative coefficient of reactant.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - } - } - return (OK); + reaction_ptr->Get_reactantList()[token] = 1.0; + last_token = token; + /* + * Store relative coefficient + */ + } else { + int j = sscanf(token.c_str(), SCANFORMAT, &coef); + if (j == 1 && last_token.size() > 0) { + reaction_ptr->Get_reactantList()[last_token] = coef; + } else { + error_msg("Reading relative coefficient of reactant.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_reaction_steps(cxxReaction *reaction_ptr) +int Phreeqc::read_reaction_steps(cxxReaction *reaction_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Read amount(s) of irrev reactions in one of three forms: - * - * 6 millimoles in 6 steps or - * - * 1 2 3 4 5 6 millimoles or - * - * 6*1 millimoles - * INCREMENTAL_REACTIONS - */ + /* + * Read amount(s) of irrev reactions in one of three forms: + * + * 6 millimoles in 6 steps or + * + * 1 2 3 4 5 6 millimoles or + * + * 6*1 millimoles + * INCREMENTAL_REACTIONS + */ - const char* cptr; - std::string token, token1; + const char *cptr; + std::string token, token1; - cptr = line; -/* - * Read one or more reaction increments - */ - for (;;) - { - if (copy_token(token, &cptr) == EMPTY) - { - return (OK); - } -/* - * Read next step increment - */ -/* begin modif 29 july 2005... */ - if (replace("*", " ", token)) - { - int n; - LDBLE value; - if (sscanf(token.c_str(), "%d" SCANFORMAT, &n, &value) == 2) - { - for (int i = 0; i < n; i++) - { - reaction_ptr->Get_steps().push_back(value); - } - } - else - { - input_error++; - error_msg - ("Format error in multiple, equal REACTION steps.\nCorrect is (for example): 0.2 4*0.1 2*0.5 0.3\n", - CONTINUE); - } - } - else - { - LDBLE step; - int j = sscanf(token.c_str(), SCANFORMAT, &step); - if (j == 1) - { - reaction_ptr->Get_steps().push_back(step); - } - else - { - break; - } - } -/* ...end modif 29 july 2005 */ - } -/* - * Read units - */ - token1 = token; - token1.append("/l"); - std::string t1 = token1; - if (check_units(t1, false, false, NULL, false) == OK) - { - replace("/l", "", t1); - if (strstr(t1.c_str(), "Mol") == NULL) - { - error_string = sformatf( "Units of steps not in moles, %s.", token.c_str()); - error_msg(error_string, CONTINUE); - input_error++; - return (ERROR); - } - else - { - reaction_ptr->Set_units(t1.c_str()); - } - if (copy_token(token, &cptr) == EMPTY) - { - return (OK); - } - } -/* - * Read number of equal increments, store as negative integer - */ - if (reaction_ptr->Get_reaction_steps() != 1) - { - error_msg - ("To define equal increments, only one reaction increment should be defined.", - CONTINUE); - input_error++; - return (ERROR); - } - do - { - int i; - int j = sscanf(token.c_str(), "%d", &i); - if (j == 1 && i > 0) - { - reaction_ptr->Set_countSteps(i); - reaction_ptr->Set_equalIncrements(true); - return (OK); - } - else if (j == 1 && i <= 0) - { - break; - } - } - while (copy_token(token, &cptr) != EMPTY); + cptr = line; + /* + * Read one or more reaction increments + */ + for (;;) { + if (copy_token(token, &cptr) == EMPTY) { + return (OK); + } + /* + * Read next step increment + */ + /* begin modif 29 july 2005... */ + if (replace("*", " ", token)) { + int n; + LDBLE value; + if (sscanf(token.c_str(), "%d" SCANFORMAT, &n, &value) == 2) { + for (int i = 0; i < n; i++) { + reaction_ptr->Get_steps().push_back(value); + } + } else { + input_error++; + error_msg("Format error in multiple, equal REACTION steps.\nCorrect is " + "(for example): 0.2 4*0.1 2*0.5 0.3\n", + CONTINUE); + } + } else { + LDBLE step; + int j = sscanf(token.c_str(), SCANFORMAT, &step); + if (j == 1) { + reaction_ptr->Get_steps().push_back(step); + } else { + break; + } + } + /* ...end modif 29 july 2005 */ + } + /* + * Read units + */ + token1 = token; + token1.append("/l"); + std::string t1 = token1; + if (check_units(t1, false, false, NULL, false) == OK) { + replace("/l", "", t1); + if (strstr(t1.c_str(), "Mol") == NULL) { + error_string = + sformatf("Units of steps not in moles, %s.", token.c_str()); + error_msg(error_string, CONTINUE); + input_error++; + return (ERROR); + } else { + reaction_ptr->Set_units(t1.c_str()); + } + if (copy_token(token, &cptr) == EMPTY) { + return (OK); + } + } + /* + * Read number of equal increments, store as negative integer + */ + if (reaction_ptr->Get_reaction_steps() != 1) { + error_msg("To define equal increments, only one reaction increment should " + "be defined.", + CONTINUE); + input_error++; + return (ERROR); + } + do { + int i; + int j = sscanf(token.c_str(), "%d", &i); + if (j == 1 && i > 0) { + reaction_ptr->Set_countSteps(i); + reaction_ptr->Set_equalIncrements(true); + return (OK); + } else if (j == 1 && i <= 0) { + break; + } + } while (copy_token(token, &cptr) != EMPTY); - error_msg("Expecting positive number for number of equal " - "increments to add.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - return (ERROR); + error_msg("Expecting positive number for number of equal " + "increments to add.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + return (ERROR); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_save(void) +int Phreeqc::read_save(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads solution, mix, irreversible reaction, and pure phases to use - * in reaction calculation - */ - int i, l, n, n_user, n_user_end; - const char* cptr; - char token[MAX_LENGTH]; -/* - * Read "save" - */ - cptr = line; - copy_token(token, &cptr, &l); -/* - * Read keyword - */ - copy_token(token, &cptr, &l); - check_key(token); -/* - * Read number - */ - for (;;) - { - i = copy_token(token, &cptr, &l); - if (i == DIGIT) - { - replace("-", " ", token); - n = sscanf(token, "%d%d", &n_user, &n_user_end); - if (n == 1) - { - n_user_end = n_user; - } - if (n_user < 0) - { - error_msg("Number must be a positive integer.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - break; - } - else if (i == EMPTY) - { - error_string = sformatf( "No number given, 1 assumed."); - warning_msg(error_string); - n_user = 1; - n_user_end = 1; - break; - } - } + /* + * Reads solution, mix, irreversible reaction, and pure phases to use + * in reaction calculation + */ + int i, l, n, n_user, n_user_end; + const char *cptr; + char token[MAX_LENGTH]; + /* + * Read "save" + */ + cptr = line; + copy_token(token, &cptr, &l); + /* + * Read keyword + */ + copy_token(token, &cptr, &l); + check_key(token); + /* + * Read number + */ + for (;;) { + i = copy_token(token, &cptr, &l); + if (i == DIGIT) { + replace("-", " ", token); + n = sscanf(token, "%d%d", &n_user, &n_user_end); + if (n == 1) { + n_user_end = n_user; + } + if (n_user < 0) { + error_msg("Number must be a positive integer.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + break; + } else if (i == EMPTY) { + error_string = sformatf("No number given, 1 assumed."); + warning_msg(error_string); + n_user = 1; + n_user_end = 1; + break; + } + } - switch (next_keyword) - { - case Keywords::KEY_SOLUTION: /* Solution */ - save.solution = TRUE; - save.n_solution_user = n_user; - save.n_solution_user_end = n_user_end; - break; - case Keywords::KEY_EQUILIBRIUM_PHASES: /* Pure phases */ - save.pp_assemblage = TRUE; - save.n_pp_assemblage_user = n_user; - save.n_pp_assemblage_user_end = n_user_end; - break; - case Keywords::KEY_EXCHANGE: /* exchange */ - save.exchange = TRUE; - save.n_exchange_user = n_user; - save.n_exchange_user_end = n_user_end; - break; - case Keywords::KEY_SURFACE: /* surface */ - save.surface = TRUE; - save.n_surface_user = n_user; - save.n_surface_user_end = n_user_end; - break; - case Keywords::KEY_GAS_PHASE: /* gas_phase */ - save.gas_phase = TRUE; - save.n_gas_phase_user = n_user; - save.n_gas_phase_user_end = n_user_end; - break; - case Keywords::KEY_SOLID_SOLUTIONS: /* solid_solutions */ - save.ss_assemblage = TRUE; - save.n_ss_assemblage_user = n_user; - save.n_ss_assemblage_user_end = n_user_end; - break; - default: - input_error++; - error_msg - ("Expecting keyword solution, equilibrium_phases, exchange, surface, gas_phase, or solid_solutions.", - CONTINUE); - error_msg(line_save, CONTINUE); - check_line("End of save", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - return (ERROR); - } + switch (next_keyword) { + case Keywords::KEY_SOLUTION: /* Solution */ + save.solution = TRUE; + save.n_solution_user = n_user; + save.n_solution_user_end = n_user_end; + break; + case Keywords::KEY_EQUILIBRIUM_PHASES: /* Pure phases */ + save.pp_assemblage = TRUE; + save.n_pp_assemblage_user = n_user; + save.n_pp_assemblage_user_end = n_user_end; + break; + case Keywords::KEY_EXCHANGE: /* exchange */ + save.exchange = TRUE; + save.n_exchange_user = n_user; + save.n_exchange_user_end = n_user_end; + break; + case Keywords::KEY_SURFACE: /* surface */ + save.surface = TRUE; + save.n_surface_user = n_user; + save.n_surface_user_end = n_user_end; + break; + case Keywords::KEY_GAS_PHASE: /* gas_phase */ + save.gas_phase = TRUE; + save.n_gas_phase_user = n_user; + save.n_gas_phase_user_end = n_user_end; + break; + case Keywords::KEY_SOLID_SOLUTIONS: /* solid_solutions */ + save.ss_assemblage = TRUE; + save.n_ss_assemblage_user = n_user; + save.n_ss_assemblage_user_end = n_user_end; + break; + default: + input_error++; + error_msg("Expecting keyword solution, equilibrium_phases, exchange, " + "surface, gas_phase, or solid_solutions.", + CONTINUE); + error_msg(line_save, CONTINUE); + check_line("End of save", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + return (ERROR); + } - check_line("End of save", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - return (OK); + check_line("End of save", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_selected_output(void) +int Phreeqc::read_selected_output(void) /* ---------------------------------------------------------------------- */ { -/* - * Read data for to output to flat file - */ - int value; - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "file", /* 0 */ - "totals", /* 1 */ - "molalities", /* 2 */ - "activities", /* 3 */ - "pure_phases", /* 4 */ - "si", /* 5 */ - "saturation_indices", /* 6 */ - "gases", /* 7 */ - "equilibrium_phases", /* 8 */ - "equilibria", /* 9 */ - "equilibrium", /* 10 */ - "pure", /* 11 */ - "inverse", /* 12 */ - "kinetic_reactants", /* 13 */ - "kinetics", /* 14 */ - "solid_solutions", /* 15 */ - "inverse_modeling", /* 16 */ - "reset", /* 17 */ - "simulation", /* 18 */ - "sim", /* 19 */ - "state", /* 20 */ - "solution", /* 21 */ - "soln", /* 22 */ - "distance", /* 23 */ - "dist", /* 24 */ - "time", /* 25 */ - "step", /* 26 */ - "reaction", /* 27 */ - "rxn", /* 28 */ - "temperature", /* 29 */ - "temp", /* 30 */ - "ph", /* 31 */ - "pe", /* 32 */ - "alkalinity", /* 33 */ - "alk", /* 34 */ - "ionic_strength", /* 35 */ - "mu", /* 36 */ - "water", /* 37 */ - "high_precision", /* 38 */ - "user_punch", /* 39 */ - "mol", /* 40 */ - "kin", /* 41 */ - "charge_balance", /* 42 */ - "percent_error", /* 43 */ - "selected_out", /* 44 */ - "selected_output", /* 45 */ - "isotopes", /* 46 */ - "calculate_values", /* 47 */ - "equilibrium_phase", /* 48 */ - "active", /* 49 */ - "new_line" /* 50 */ - }; - int count_opt_list = 51; + /* + * Read data for to output to flat file + */ + int value; + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "file", /* 0 */ + "totals", /* 1 */ + "molalities", /* 2 */ + "activities", /* 3 */ + "pure_phases", /* 4 */ + "si", /* 5 */ + "saturation_indices", /* 6 */ + "gases", /* 7 */ + "equilibrium_phases", /* 8 */ + "equilibria", /* 9 */ + "equilibrium", /* 10 */ + "pure", /* 11 */ + "inverse", /* 12 */ + "kinetic_reactants", /* 13 */ + "kinetics", /* 14 */ + "solid_solutions", /* 15 */ + "inverse_modeling", /* 16 */ + "reset", /* 17 */ + "simulation", /* 18 */ + "sim", /* 19 */ + "state", /* 20 */ + "solution", /* 21 */ + "soln", /* 22 */ + "distance", /* 23 */ + "dist", /* 24 */ + "time", /* 25 */ + "step", /* 26 */ + "reaction", /* 27 */ + "rxn", /* 28 */ + "temperature", /* 29 */ + "temp", /* 30 */ + "ph", /* 31 */ + "pe", /* 32 */ + "alkalinity", /* 33 */ + "alk", /* 34 */ + "ionic_strength", /* 35 */ + "mu", /* 36 */ + "water", /* 37 */ + "high_precision", /* 38 */ + "user_punch", /* 39 */ + "mol", /* 40 */ + "kin", /* 41 */ + "charge_balance", /* 42 */ + "percent_error", /* 43 */ + "selected_out", /* 44 */ + "selected_output", /* 45 */ + "isotopes", /* 46 */ + "calculate_values", /* 47 */ + "equilibrium_phase", /* 48 */ + "active", /* 49 */ + "new_line" /* 50 */ + }; + int count_opt_list = 51; - int i, l; - char token[MAX_LENGTH]; - std::string file_name; - const char* cptr; - int n_user; + int i, l; + char token[MAX_LENGTH]; + std::string file_name; + const char *cptr; + int n_user; - SelectedOutput temp_selected_output; - cptr = line; - temp_selected_output.read_number_description(cptr); - n_user = temp_selected_output.Get_n_user(); - temp_selected_output.Set_new_def(false); - temp_selected_output.Set_file_name(n_user); - // find if it exists - std::map< int, SelectedOutput >::iterator so = SelectedOutput_map.find(n_user); - if (n_user == 1 && so != SelectedOutput_map.end()) - { - // n_user = 1, old definition, keep old definition - SelectedOutput & so_ref = so->second; - temp_selected_output.Set_active ( so_ref.Get_active() ); - temp_selected_output.Set_new_line ( so_ref.Get_new_line() ); - temp_selected_output.Set_inverse ( so_ref.Get_inverse() ); - temp_selected_output.Set_sim ( so_ref.Get_sim() ); - temp_selected_output.Set_state ( so_ref.Get_state() ); - temp_selected_output.Set_soln ( so_ref.Get_soln() ); - temp_selected_output.Set_dist ( so_ref.Get_dist() ); - temp_selected_output.Set_time ( so_ref.Get_time() ); - temp_selected_output.Set_step ( so_ref.Get_step() ); - temp_selected_output.Set_rxn ( so_ref.Get_rxn() ); - temp_selected_output.Set_temp ( so_ref.Get_temp() ); - temp_selected_output.Set_ph ( so_ref.Get_ph() ); - temp_selected_output.Set_pe ( so_ref.Get_pe() ); - temp_selected_output.Set_alk ( so_ref.Get_alk() ); - temp_selected_output.Set_mu ( so_ref.Get_mu() ); - temp_selected_output.Set_water ( so_ref.Get_water() ); - temp_selected_output.Set_high_precision ( so_ref.Get_high_precision() ); - temp_selected_output.Set_user_punch ( so_ref.Get_user_punch() ); - temp_selected_output.Set_charge_balance ( so_ref.Get_charge_balance() ); - temp_selected_output.Set_percent_error ( so_ref.Get_percent_error() ); - temp_selected_output.Set_have_punch_name ( so_ref.Get_have_punch_name() ); - temp_selected_output.Set_file_name ( so_ref.Get_file_name() ); - } - else if (n_user == 1 && so == SelectedOutput_map.end()) - { - // n_user = 1, new definition, do nothing use; constructor default - temp_selected_output.Set_new_def(true); - } - else - { - // n_user != 1 then reset false + SelectedOutput temp_selected_output; + cptr = line; + temp_selected_output.read_number_description(cptr); + n_user = temp_selected_output.Get_n_user(); + temp_selected_output.Set_new_def(false); + temp_selected_output.Set_file_name(n_user); + // find if it exists + std::map::iterator so = SelectedOutput_map.find(n_user); + if (n_user == 1 && so != SelectedOutput_map.end()) { + // n_user = 1, old definition, keep old definition + SelectedOutput &so_ref = so->second; + temp_selected_output.Set_active(so_ref.Get_active()); + temp_selected_output.Set_new_line(so_ref.Get_new_line()); + temp_selected_output.Set_inverse(so_ref.Get_inverse()); + temp_selected_output.Set_sim(so_ref.Get_sim()); + temp_selected_output.Set_state(so_ref.Get_state()); + temp_selected_output.Set_soln(so_ref.Get_soln()); + temp_selected_output.Set_dist(so_ref.Get_dist()); + temp_selected_output.Set_time(so_ref.Get_time()); + temp_selected_output.Set_step(so_ref.Get_step()); + temp_selected_output.Set_rxn(so_ref.Get_rxn()); + temp_selected_output.Set_temp(so_ref.Get_temp()); + temp_selected_output.Set_ph(so_ref.Get_ph()); + temp_selected_output.Set_pe(so_ref.Get_pe()); + temp_selected_output.Set_alk(so_ref.Get_alk()); + temp_selected_output.Set_mu(so_ref.Get_mu()); + temp_selected_output.Set_water(so_ref.Get_water()); + temp_selected_output.Set_high_precision(so_ref.Get_high_precision()); + temp_selected_output.Set_user_punch(so_ref.Get_user_punch()); + temp_selected_output.Set_charge_balance(so_ref.Get_charge_balance()); + temp_selected_output.Set_percent_error(so_ref.Get_percent_error()); + temp_selected_output.Set_have_punch_name(so_ref.Get_have_punch_name()); + temp_selected_output.Set_file_name(so_ref.Get_file_name()); + } else if (n_user == 1 && so == SelectedOutput_map.end()) { + // n_user = 1, new definition, do nothing use; constructor default + temp_selected_output.Set_new_def(true); + } else { + // n_user != 1 then reset false - temp_selected_output.Reset(false); - if (so == SelectedOutput_map.end()) - { - temp_selected_output.Set_new_def(true); - } - } - CParser parser(this->phrq_io); + temp_selected_output.Reset(false); + if (so == SelectedOutput_map.end()) { + temp_selected_output.Set_new_def(true); + } + } + CParser parser(this->phrq_io); -/* - * Read eqn from file and call parser - */ - opt_save = OPTION_ERROR; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = opt; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in SELECTED_OUTPUT keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* file name */ - { - temp_selected_output.Set_new_def(true); - std::string temp_name(next_char); - string_trim(temp_name); - if (temp_name.size() > 0) - { - file_name = temp_name; - temp_selected_output.Set_file_name(file_name); - temp_selected_output.Set_have_punch_name(true); - } - opt_save = OPTION_ERROR; - } - break; - case 1: /* totals */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - if (i != UPPER && token[0] != '[') - { - error_string = sformatf( "Expected element name to" - " begin with upper case letter."); - warning_msg(error_string); - } - else - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_totals().push_back(t_pair); - } - } - break; - case 2: /* molalities */ - case 40: /* mol */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - if (i != UPPER && token[0] != '(' && (token[0] != '[')) - { - error_string = sformatf( "Expected species name to" - " begin with upper case letter."); - warning_msg(error_string); - } - else - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_molalities().push_back(t_pair); - } - } - break; - case 3: /* activities */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - if (i != UPPER && token[0] != '(' && (token[0] != '[')) - { - error_string = sformatf( "Expected species name to" - " begin with upper case letter."); - warning_msg(error_string); - } - else - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_activities().push_back(t_pair); - } - } - break; - case 4: /* pure_phases */ - case 8: /* equilibrium_phases */ - case 9: /* equilibria */ - case 10: /* equilibrium */ - case 11: /* pure */ - case 48: /* equilibrium_phase */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_pure_phases().push_back(t_pair); - } - break; - case 5: /* si */ - case 6: /* saturation_index */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_si().push_back(t_pair); - } - break; - case 7: /* gases */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_gases().push_back(t_pair); - } - break; - case 12: /* inverse */ - case 16: /* inverse_modeling */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_inverse(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 13: /* kinetic_reactants */ - case 14: /* kinetics */ - case 41: /* kin */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_kinetics().push_back(t_pair); - } - break; - case 15: /* solid_solutions */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_s_s().push_back(t_pair); - } - break; - case 46: /* isotopes */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - if (i != UPPER && token[0] != '[') - { - error_string = sformatf( "Expected element name to" - " begin with upper case letter."); - warning_msg(error_string); - } - else - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_isotopes().push_back(t_pair); - } - } - break; - case 47: /* calculate_values */ - temp_selected_output.Set_new_def(true); - while ((i = copy_token(token, &next_char, &l)) != EMPTY) - { - std::pair< std::string, void *> t_pair(token, ((void *)0)); - temp_selected_output.Get_calculate_values().push_back(t_pair); - } - break; - case 17: /* reset */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - /* matches print order */ - temp_selected_output.Reset(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 18: /* simulation */ - case 19: /* sim */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_sim(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 20: /* state */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_state(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 21: /* solution */ - case 22: /* soln */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_soln(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 23: /* distance */ - case 24: /* dist */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_dist(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 25: /* time */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_time(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 26: /* step */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_step(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 27: /* reaction */ - case 28: /* rxn */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_rxn(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 29: /* temperature */ - case 30: /* temp */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_temp(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 31: /* ph */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_ph(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 32: /* pe */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_pe(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 33: /* alkalinity */ - case 34: /* alk */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_alk(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 35: /* ionic strength */ - case 36: /* mu */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_mu(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 37: /* water */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_water(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 38: /* high_precision */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_high_precision(value!=FALSE); - //if (n_user == 1) - //{ - // high_precision = (value != FALSE); - //} - if (value == TRUE) - { - convergence_tolerance = 1e-12; - } - opt_save = OPTION_ERROR; - break; - case 39: /* user_punch */ - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_user_punch(value!=FALSE); - if (so != SelectedOutput_map.end()) - { - so->second.Set_user_punch(value!=FALSE); - } opt_save = OPTION_ERROR; - break; - case 42: /* charge_balance */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_charge_balance(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 43: /* percent_error */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_percent_error(value!=FALSE); - opt_save = OPTION_ERROR; - break; - case 44: /* selected_out */ - case 45: /* selected_output */ - //warning_msg("Use PRINT; -selected_output, not SELECTED_OUTPUT; -selected_output"); - //value = get_true_false(next_char, TRUE); - //temp_selected_output.Set_active(value!=FALSE); - //opt_save = OPTION_ERROR; - //break; - case 49: /* active */ - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_active(value!=FALSE); - if (so != SelectedOutput_map.end()) - { - so->second.Set_active(value!=FALSE); - } - opt_save = OPTION_ERROR; - break; - case 50: /* new_line */ - temp_selected_output.Set_new_def(true); - value = get_true_false(next_char, TRUE); - temp_selected_output.Set_new_line(value != FALSE); - opt_save = OPTION_ERROR; - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - - if (temp_selected_output.Get_new_def() || so == SelectedOutput_map.end()) - { - // delete if exists - if (so != SelectedOutput_map.end()) - { - SelectedOutput_map.erase(so); - } + /* + * Read eqn from file and call parser + */ + opt_save = OPTION_ERROR; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = opt; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in SELECTED_OUTPUT keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* file name */ + { + temp_selected_output.Set_new_def(true); + std::string temp_name(next_char); + string_trim(temp_name); + if (temp_name.size() > 0) { + file_name = temp_name; + temp_selected_output.Set_file_name(file_name); + temp_selected_output.Set_have_punch_name(true); + } + opt_save = OPTION_ERROR; + } break; + case 1: /* totals */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + if (i != UPPER && token[0] != '[') { + error_string = sformatf("Expected element name to" + " begin with upper case letter."); + warning_msg(error_string); + } else { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_totals().push_back(t_pair); + } + } + break; + case 2: /* molalities */ + case 40: /* mol */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + if (i != UPPER && token[0] != '(' && (token[0] != '[')) { + error_string = sformatf("Expected species name to" + " begin with upper case letter."); + warning_msg(error_string); + } else { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_molalities().push_back(t_pair); + } + } + break; + case 3: /* activities */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + if (i != UPPER && token[0] != '(' && (token[0] != '[')) { + error_string = sformatf("Expected species name to" + " begin with upper case letter."); + warning_msg(error_string); + } else { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_activities().push_back(t_pair); + } + } + break; + case 4: /* pure_phases */ + case 8: /* equilibrium_phases */ + case 9: /* equilibria */ + case 10: /* equilibrium */ + case 11: /* pure */ + case 48: /* equilibrium_phase */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_pure_phases().push_back(t_pair); + } + break; + case 5: /* si */ + case 6: /* saturation_index */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_si().push_back(t_pair); + } + break; + case 7: /* gases */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_gases().push_back(t_pair); + } + break; + case 12: /* inverse */ + case 16: /* inverse_modeling */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_inverse(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 13: /* kinetic_reactants */ + case 14: /* kinetics */ + case 41: /* kin */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_kinetics().push_back(t_pair); + } + break; + case 15: /* solid_solutions */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_s_s().push_back(t_pair); + } + break; + case 46: /* isotopes */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + if (i != UPPER && token[0] != '[') { + error_string = sformatf("Expected element name to" + " begin with upper case letter."); + warning_msg(error_string); + } else { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_isotopes().push_back(t_pair); + } + } + break; + case 47: /* calculate_values */ + temp_selected_output.Set_new_def(true); + while ((i = copy_token(token, &next_char, &l)) != EMPTY) { + std::pair t_pair(token, ((void *)0)); + temp_selected_output.Get_calculate_values().push_back(t_pair); + } + break; + case 17: /* reset */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + /* matches print order */ + temp_selected_output.Reset(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 18: /* simulation */ + case 19: /* sim */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_sim(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 20: /* state */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_state(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 21: /* solution */ + case 22: /* soln */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_soln(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 23: /* distance */ + case 24: /* dist */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_dist(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 25: /* time */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_time(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 26: /* step */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_step(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 27: /* reaction */ + case 28: /* rxn */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_rxn(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 29: /* temperature */ + case 30: /* temp */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_temp(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 31: /* ph */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_ph(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 32: /* pe */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_pe(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 33: /* alkalinity */ + case 34: /* alk */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_alk(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 35: /* ionic strength */ + case 36: /* mu */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_mu(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 37: /* water */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_water(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 38: /* high_precision */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_high_precision(value != FALSE); + // if (n_user == 1) + //{ + // high_precision = (value != FALSE); + // } + if (value == TRUE) { + convergence_tolerance = 1e-12; + } + opt_save = OPTION_ERROR; + break; + case 39: /* user_punch */ + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_user_punch(value != FALSE); + if (so != SelectedOutput_map.end()) { + so->second.Set_user_punch(value != FALSE); + } + opt_save = OPTION_ERROR; + break; + case 42: /* charge_balance */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_charge_balance(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 43: /* percent_error */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_percent_error(value != FALSE); + opt_save = OPTION_ERROR; + break; + case 44: /* selected_out */ + case 45: /* selected_output */ + // warning_msg("Use PRINT; -selected_output, not SELECTED_OUTPUT; + // -selected_output"); value = get_true_false(next_char, TRUE); + // temp_selected_output.Set_active(value!=FALSE); + // opt_save = OPTION_ERROR; + // break; + case 49: /* active */ + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_active(value != FALSE); + if (so != SelectedOutput_map.end()) { + so->second.Set_active(value != FALSE); + } + opt_save = OPTION_ERROR; + break; + case 50: /* new_line */ + temp_selected_output.Set_new_def(true); + value = get_true_false(next_char, TRUE); + temp_selected_output.Set_new_line(value != FALSE); + opt_save = OPTION_ERROR; + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } - // store new selected output - SelectedOutput_map[n_user] = temp_selected_output; + if (temp_selected_output.Get_new_def() || so == SelectedOutput_map.end()) { + // delete if exists + if (so != SelectedOutput_map.end()) { + SelectedOutput_map.erase(so); + } - if (punch_open(SelectedOutput_map[n_user].Get_file_name().c_str(), n_user)) - { - if (phrq_io) - { - SelectedOutput_map[n_user].Set_punch_ostream(phrq_io->Get_punch_ostream()); - phrq_io->Set_punch_ostream(NULL); - } - } - else - { - error_string = sformatf( "Can`t open file, %s.", SelectedOutput_map[n_user].Get_file_name().c_str()); - input_error++; - error_msg(error_string, CONTINUE); - } - } + // store new selected output + SelectedOutput_map[n_user] = temp_selected_output; - //if (!have_punch_name) - //{ - // punch_close(); - // if (!punch_open("selected.out")) - // { - // error_string = sformatf( "Can`t open file, %s.", "selected.out"); - // input_error++; - // error_msg(error_string, CONTINUE); - // } - //} + if (punch_open(SelectedOutput_map[n_user].Get_file_name().c_str(), + n_user)) { + if (phrq_io) { + SelectedOutput_map[n_user].Set_punch_ostream( + phrq_io->Get_punch_ostream()); + phrq_io->Set_punch_ostream(NULL); + } + } else { + error_string = + sformatf("Can`t open file, %s.", + SelectedOutput_map[n_user].Get_file_name().c_str()); + input_error++; + error_msg(error_string, CONTINUE); + } + } - return (return_value); + // if (!have_punch_name) + //{ + // punch_close(); + // if (!punch_open("selected.out")) + // { + // error_string = sformatf( "Can`t open file, %s.", + //"selected.out"); input_error++; error_msg(error_string, CONTINUE); + // } + // } + + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_solution(void) +int Phreeqc::read_solution(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads solution data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int n_user; - int return_value, opt; - const char* next_char; - const char *opt_list[] = { - "temp", /* 0 */ - "temperature", /* 1 */ - "dens", /* 2 */ - "density", /* 3 */ - "units", /* 4 */ - "redox", /* 5 */ - "ph", /* 6 */ - "pe", /* 7 */ - "unit", /* 8 */ - "isotope", /* 9 */ - "water", /* 10 */ - "press", /* 11 */ - "pressure", /* 12 */ - "potential" /* 13 */ - }; - int count_opt_list = 14; + /* + * Reads solution data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int n_user; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "temp", /* 0 */ + "temperature", /* 1 */ + "dens", /* 2 */ + "density", /* 3 */ + "units", /* 4 */ + "redox", /* 5 */ + "ph", /* 6 */ + "pe", /* 7 */ + "unit", /* 8 */ + "isotope", /* 9 */ + "water", /* 10 */ + "press", /* 11 */ + "pressure", /* 12 */ + "potential" /* 13 */ + }; + int count_opt_list = 14; - cxxSolution temp_solution; - const char* cptr = line; - temp_solution.read_number_description(cptr); - n_user = temp_solution.Get_n_user(); - temp_solution.Set_new_def(true); - temp_solution.Create_initial_data(); - cxxISolution *isoln_ptr = temp_solution.Get_initial_data(); - CParser parser(this->phrq_io); + cxxSolution temp_solution; + const char *cptr = line; + temp_solution.read_number_description(cptr); + n_user = temp_solution.Get_n_user(); + temp_solution.Set_new_def(true); + temp_solution.Create_initial_data(); + cxxISolution *isoln_ptr = temp_solution.Get_initial_data(); + CParser parser(this->phrq_io); - if (!use.Get_solution_in()) - { - use.Set_solution_in(true); - use.Set_n_solution_user(n_user); - } + if (!use.Get_solution_in()) { + use.Set_solution_in(true); + use.Set_n_solution_user(n_user); + } -/* - * Read concentration data - */ - std::string token; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - cptr = next_char; - if (copy_token(token, &cptr) == CParser::TT_DIGIT) - { - opt = 9; - } - } - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in SOLUTION keyword.", PHRQ_io::OT_CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* temperature */ - case 1: - if (sscanf(next_char, SCANFORMAT, &dummy) == 1) - { - temp_solution.Set_tc(dummy); - } - break; - case 2: /* density */ - case 3: - { - copy_token(token, &next_char); - if (sscanf(token.c_str(), SCANFORMAT, &dummy) != 1) - { - error_msg("Expecting numeric value for density.", PHRQ_io::OT_CONTINUE); - error_msg(line_save, PHRQ_io::OT_CONTINUE); - input_error++; - } - else - { - temp_solution.Set_density(dummy); - } - int j = copy_token(token, &next_char); - if (j != EMPTY) - { - if (token[0] != 'c' && token[0] != 'C') - { - error_msg("Only option following density is c[alculate].", PHRQ_io::OT_CONTINUE); - error_msg(line_save, PHRQ_io::OT_CONTINUE); - input_error++; - } - else - { - isoln_ptr->Set_calc_density(true); - } - } - } - break; - case 4: /* units */ - case 8: /* unit */ - if (copy_token(token, &next_char) == CParser::TT_EMPTY) - break; - { - if (check_units(token, false, false, "mMol/kgw", false) == CParser::PARSER_OK) - { - isoln_ptr->Set_units(token); - } - else - { - input_error++; - } - } - break; - case 5: /* redox */ - if (copy_token(token, &next_char) == CParser::TT_EMPTY) - break; - if (parser.parse_couple(token) == CParser::PARSER_OK) - { - const char * str = string_hsave(token.c_str()); - //isoln_ptr->Set_default_pe(token); - isoln_ptr->Set_default_pe(str); - CReaction temp_chem_reaction; - isoln_ptr->Get_pe_reactions()[token] = temp_chem_reaction; - } - else - { - input_error++; - } - break; - case 6: /* ph */ - { - cxxISolutionComp temp_comp(this->phrq_io); - if (temp_comp.read(line, &temp_solution) == CParser::PARSER_ERROR) - { - input_error++; - break; - } - - temp_solution.Set_ph(temp_comp.Get_input_conc()); - - if (temp_comp.Get_equation_name().size() == 0) - { - break; - - } - temp_comp.Set_description("H(1)"); - isoln_ptr->Get_comps()[temp_comp.Get_description()] = temp_comp; - } - break; - case 7: /* pe */ - { - cxxISolutionComp temp_comp(this->phrq_io); - if (temp_comp.read(line, &temp_solution) == CParser::PARSER_ERROR) - { - input_error++; - break; - } - temp_solution.Set_pe(temp_comp.Get_input_conc()); - if (temp_comp.Get_equation_name().size() == 0) - { - break; - } - temp_comp.Set_description("E"); - isoln_ptr->Get_comps()[temp_comp.Get_description()] = temp_comp; - } - break; - case 9: /* isotope */ - { - cxxSolutionIsotope temp_isotope; - if (copy_token(token, &next_char) != CParser::TT_DIGIT) - { - input_error++; - error_string = sformatf( "Expected isotope name to" - " begin with an isotopic number."); - error_msg(error_string, PHRQ_io::OT_CONTINUE); - error_string = sformatf( "In read_solution\n"); - error_msg(error_string, PHRQ_io::OT_CONTINUE); - error_string = sformatf( "\t%s\t%s\n", "token: ", token.c_str()); - error_msg(error_string, PHRQ_io::OT_CONTINUE); - error_string = sformatf( "\t%s\t%s\n", "next_char: ", next_char); - error_msg(error_string, PHRQ_io::OT_CONTINUE); - error_string = sformatf( "\t%s\t%s\n", "line_save: ", line_save); - error_msg(error_string, PHRQ_io::OT_CONTINUE); - continue; - } - temp_isotope.Set_isotope_name(token.c_str()); - /* read and save element name */ - { - std::string temp_iso_name = token.c_str(); - const char* cptr1 = temp_iso_name.c_str(); - get_num(&cptr1, &dummy); - temp_isotope.Set_isotope_number(dummy); - if (cptr1[0] == '\0' || isupper((int) cptr1[0]) == FALSE) - { - error_msg("Expecting element name.", PHRQ_io::OT_CONTINUE); - error_msg(line_save, PHRQ_io::OT_CONTINUE); - input_error++; - return (CParser::PARSER_ERROR); - } - temp_isotope.Set_elt_name(cptr1); - } - /* read and store isotope ratio */ - if (copy_token(token, &next_char) != CParser::TT_DIGIT) - { - input_error++; - error_string = sformatf( - "Expected numeric value for isotope ratio."); - error_msg(error_string, CONTINUE); - continue; - } - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - temp_isotope.Set_ratio(dummy); - temp_isotope.Set_ratio_uncertainty(NAN); + /* + * Read concentration data + */ + std::string token; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + cptr = next_char; + if (copy_token(token, &cptr) == CParser::TT_DIGIT) { + opt = 9; + } + } + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in SOLUTION keyword.", PHRQ_io::OT_CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* temperature */ + case 1: + if (sscanf(next_char, SCANFORMAT, &dummy) == 1) { + temp_solution.Set_tc(dummy); + } + break; + case 2: /* density */ + case 3: { + copy_token(token, &next_char); + if (sscanf(token.c_str(), SCANFORMAT, &dummy) != 1) { + error_msg("Expecting numeric value for density.", PHRQ_io::OT_CONTINUE); + error_msg(line_save, PHRQ_io::OT_CONTINUE); + input_error++; + } else { + temp_solution.Set_density(dummy); + } + int j = copy_token(token, &next_char); + if (j != EMPTY) { + if (token[0] != 'c' && token[0] != 'C') { + error_msg("Only option following density is c[alculate].", + PHRQ_io::OT_CONTINUE); + error_msg(line_save, PHRQ_io::OT_CONTINUE); + input_error++; + } else { + isoln_ptr->Set_calc_density(true); + } + } + } break; + case 4: /* units */ + case 8: /* unit */ + if (copy_token(token, &next_char) == CParser::TT_EMPTY) + break; + { + if (check_units(token, false, false, "mMol/kgw", false) == + CParser::PARSER_OK) { + isoln_ptr->Set_units(token); + } else { + input_error++; + } + } + break; + case 5: /* redox */ + if (copy_token(token, &next_char) == CParser::TT_EMPTY) + break; + if (parser.parse_couple(token) == CParser::PARSER_OK) { + const char *str = string_hsave(token.c_str()); + // isoln_ptr->Set_default_pe(token); + isoln_ptr->Set_default_pe(str); + CReaction temp_chem_reaction; + isoln_ptr->Get_pe_reactions()[token] = temp_chem_reaction; + } else { + input_error++; + } + break; + case 6: /* ph */ + { + cxxISolutionComp temp_comp(this->phrq_io); + if (temp_comp.read(line, &temp_solution) == CParser::PARSER_ERROR) { + input_error++; + break; + } - /* read and store isotope ratio uncertainty */ - int j; - if ((j = copy_token(token, &next_char)) != CParser::TT_EMPTY) - { - if (j != DIGIT) - { - input_error++; - error_string = sformatf( - "Expected numeric value for uncertainty in isotope ratio."); - error_msg(error_string, PHRQ_io::OT_CONTINUE); - continue; - } - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - temp_isotope.Set_ratio_uncertainty(dummy); - temp_isotope.Set_ratio_uncertainty_defined(true); - } - temp_solution.Get_isotopes()[temp_isotope.Get_isotope_name()] = temp_isotope; - } - break; - case 10: /* water */ - { - int j = copy_token(token, &next_char); - if (j == EMPTY) - { - temp_solution.Set_mass_water(1.0); - } - else if (j != DIGIT) - { - input_error++; - error_string = sformatf( - "Expected numeric value for mass of water in solution."); - error_msg(error_string, CONTINUE); - } - else - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - temp_solution.Set_mass_water(dummy); - } - } - break; - case 11: /* pressure */ - case 12: - { - if (sscanf(next_char, SCANFORMAT, &dummy) != 1) - { - temp_solution.Set_patm(1); - } - else - { - temp_solution.Set_patm(dummy); - } - } - break; - case 13: /* potential, Volt */ - { - if (sscanf(next_char, SCANFORMAT, &dummy) != 1) - { - temp_solution.Set_potV(0); - } - else - { - temp_solution.Set_potV(dummy); - } - } - break; - case OPTION_DEFAULT: -/* - * Read concentration - */ - { - cxxISolutionComp temp_comp(this->phrq_io); - if (temp_comp.read(line, &temp_solution) == CParser::PARSER_ERROR) - { - input_error++; - break; - } - isoln_ptr->Get_comps()[temp_comp.Get_description()] = temp_comp; - if (temp_comp.Get_pe_reaction().size() > 0) - { - CReaction temp_chem_reaction; - isoln_ptr->Get_pe_reactions()[temp_comp.Get_pe_reaction()] = temp_chem_reaction; - } - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } -/* - * fix up default units and default pe - */ - std::map < std::string, cxxISolutionComp >::iterator it; - for (it = isoln_ptr->Get_comps().begin(); it != isoln_ptr->Get_comps().end(); it++) - { - token = it->first; - Utilities::str_tolower(token); - if (it->second.Get_units().size() == 0) - { - it->second.Set_units(isoln_ptr->Get_units().c_str()); - } - else - { - bool alk = false; - if (strstr(token.c_str(), "alk") == token.c_str()) - alk = true; - std::string token1 = it->second.Get_units(); - if (check_units(token1, alk, true, isoln_ptr->Get_units().c_str(), true) == CParser::PARSER_ERROR) - { - input_error++; - } - else - { - it->second.Set_units(token1.c_str()); - } - } - if (it->second.Get_pe_reaction().size() == 0) - { - it->second.Set_pe_reaction(isoln_ptr->Get_default_pe()); - } - } - Rxn_solution_map[n_user] = temp_solution; - Rxn_new_solution.insert(n_user); - return (return_value); + temp_solution.Set_ph(temp_comp.Get_input_conc()); + + if (temp_comp.Get_equation_name().size() == 0) { + break; + } + temp_comp.Set_description("H(1)"); + isoln_ptr->Get_comps()[temp_comp.Get_description()] = temp_comp; + } break; + case 7: /* pe */ + { + cxxISolutionComp temp_comp(this->phrq_io); + if (temp_comp.read(line, &temp_solution) == CParser::PARSER_ERROR) { + input_error++; + break; + } + temp_solution.Set_pe(temp_comp.Get_input_conc()); + if (temp_comp.Get_equation_name().size() == 0) { + break; + } + temp_comp.Set_description("E"); + isoln_ptr->Get_comps()[temp_comp.Get_description()] = temp_comp; + } break; + case 9: /* isotope */ + { + cxxSolutionIsotope temp_isotope; + if (copy_token(token, &next_char) != CParser::TT_DIGIT) { + input_error++; + error_string = sformatf("Expected isotope name to" + " begin with an isotopic number."); + error_msg(error_string, PHRQ_io::OT_CONTINUE); + error_string = sformatf("In read_solution\n"); + error_msg(error_string, PHRQ_io::OT_CONTINUE); + error_string = sformatf("\t%s\t%s\n", "token: ", token.c_str()); + error_msg(error_string, PHRQ_io::OT_CONTINUE); + error_string = sformatf("\t%s\t%s\n", "next_char: ", next_char); + error_msg(error_string, PHRQ_io::OT_CONTINUE); + error_string = sformatf("\t%s\t%s\n", "line_save: ", line_save); + error_msg(error_string, PHRQ_io::OT_CONTINUE); + continue; + } + temp_isotope.Set_isotope_name(token.c_str()); + /* read and save element name */ + { + std::string temp_iso_name = token.c_str(); + const char *cptr1 = temp_iso_name.c_str(); + get_num(&cptr1, &dummy); + temp_isotope.Set_isotope_number(dummy); + if (cptr1[0] == '\0' || isupper((int)cptr1[0]) == FALSE) { + error_msg("Expecting element name.", PHRQ_io::OT_CONTINUE); + error_msg(line_save, PHRQ_io::OT_CONTINUE); + input_error++; + return (CParser::PARSER_ERROR); + } + temp_isotope.Set_elt_name(cptr1); + } + /* read and store isotope ratio */ + if (copy_token(token, &next_char) != CParser::TT_DIGIT) { + input_error++; + error_string = sformatf("Expected numeric value for isotope ratio."); + error_msg(error_string, CONTINUE); + continue; + } + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + temp_isotope.Set_ratio(dummy); + temp_isotope.Set_ratio_uncertainty(NAN); + + /* read and store isotope ratio uncertainty */ + int j; + if ((j = copy_token(token, &next_char)) != CParser::TT_EMPTY) { + if (j != DIGIT) { + input_error++; + error_string = sformatf( + "Expected numeric value for uncertainty in isotope ratio."); + error_msg(error_string, PHRQ_io::OT_CONTINUE); + continue; + } + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + temp_isotope.Set_ratio_uncertainty(dummy); + temp_isotope.Set_ratio_uncertainty_defined(true); + } + temp_solution.Get_isotopes()[temp_isotope.Get_isotope_name()] = + temp_isotope; + } break; + case 10: /* water */ + { + int j = copy_token(token, &next_char); + if (j == EMPTY) { + temp_solution.Set_mass_water(1.0); + } else if (j != DIGIT) { + input_error++; + error_string = + sformatf("Expected numeric value for mass of water in solution."); + error_msg(error_string, CONTINUE); + } else { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + temp_solution.Set_mass_water(dummy); + } + } break; + case 11: /* pressure */ + case 12: { + if (sscanf(next_char, SCANFORMAT, &dummy) != 1) { + temp_solution.Set_patm(1); + } else { + temp_solution.Set_patm(dummy); + } + } break; + case 13: /* potential, Volt */ + { + if (sscanf(next_char, SCANFORMAT, &dummy) != 1) { + temp_solution.Set_potV(0); + } else { + temp_solution.Set_potV(dummy); + } + } break; + case OPTION_DEFAULT: + /* + * Read concentration + */ + { + cxxISolutionComp temp_comp(this->phrq_io); + if (temp_comp.read(line, &temp_solution) == CParser::PARSER_ERROR) { + input_error++; + break; + } + isoln_ptr->Get_comps()[temp_comp.Get_description()] = temp_comp; + if (temp_comp.Get_pe_reaction().size() > 0) { + CReaction temp_chem_reaction; + isoln_ptr->Get_pe_reactions()[temp_comp.Get_pe_reaction()] = + temp_chem_reaction; + } + } + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + /* + * fix up default units and default pe + */ + std::map::iterator it; + for (it = isoln_ptr->Get_comps().begin(); it != isoln_ptr->Get_comps().end(); + it++) { + token = it->first; + Utilities::str_tolower(token); + if (it->second.Get_units().size() == 0) { + it->second.Set_units(isoln_ptr->Get_units().c_str()); + } else { + bool alk = false; + if (strstr(token.c_str(), "alk") == token.c_str()) + alk = true; + std::string token1 = it->second.Get_units(); + if (check_units(token1, alk, true, isoln_ptr->Get_units().c_str(), + true) == CParser::PARSER_ERROR) { + input_error++; + } else { + it->second.Set_units(token1.c_str()); + } + } + if (it->second.Get_pe_reaction().size() == 0) { + it->second.Set_pe_reaction(isoln_ptr->Get_default_pe()); + } + } + Rxn_solution_map[n_user] = temp_solution; + Rxn_new_solution.insert(n_user); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_species(void) +int Phreeqc::read_species(void) /* ---------------------------------------------------------------------- */ { -/* - * Read data for aqueous species, parse equations - */ - int i; - int association; - class species *s_ptr; - const class elt_list *next_elt; - const char* cptr; - char token[MAX_LENGTH]; - //bool vm_read = false; - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "no_check", /* 0 */ - "check", /* 1 */ - "gamma", /* 2 */ - "mb", /* 3 */ - "mass_balance", /* 4 */ - "log_k", /* 5 */ - "logk", /* 6 */ - "delta_h", /* 7 */ - "deltah", /* 8 */ - "analytical_expression", /* 9 */ - "a_e", /* 10 */ - "ae", /* 11 */ - "mole_balance", /* 12 */ - "llnl_gamma", /* 13 */ - "co2_llnl_gamma", /* 14 */ - "activity_water", /* 15 */ - "add_logk", /* 16 */ - "add_log_k", /* 17 */ - "add_constant", /* 18 */ - "dw", /* 19 */ - "erm_ddl", /* 20 */ -/* VP: Density Start */ - "millero", /* 21 */ -/* VP: Density End */ - "vm", /* 22, parms for molar volume, a1..a4 and w_ref, I terms */ - "viscosity" /* 23, b and d parms for viscosity, (b1 + b2 * exp(-b3 * tc)) * c + (d1 * exp(-d2 * tc)) * c ^ d3 */ - }; - int count_opt_list = 24; - association = TRUE; - s_ptr = NULL; -/* - * Read eqn from file and call parser - */ - opt_save = OPTION_DEFAULT; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - //vm_read = false; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in SOLUTION_SPECIES keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* no_check */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->check_equation = FALSE; - break; - case 1: /* check */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->check_equation = TRUE; - break; - case 2: /* gamma data */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->gflag = 2; /* Wateq D-H */ - i = sscanf(next_char, SCANFORMAT SCANFORMAT, &s_ptr->dha, - &s_ptr->dhb); - if (i < 2) - { - error_string = sformatf( "Expecting 2 activity-" - "coefficient parameters, a and b."); - warning_msg(error_string); - } - opt_save = OPTION_DEFAULT; - break; - case 3: /* mb */ - case 4: /* mass_balance */ - case 12: /* mole_balance */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - count_elts = 0; - paren_count = 0; - copy_token(token, &next_char, &i); - s_ptr->mole_balance = string_hsave(token); - cptr = token; - s_ptr->next_secondary.clear(); - get_secondary_in_species(&cptr, 1.0); - s_ptr->next_secondary = elt_list_vsave(); -/* debug - for (i = 0; i < count_elts; i++) { - output_msg(sformatf("%s\t%f\n", elt_list[i].elt->name, - elt_list[i].coef)); - } - */ - opt_save = OPTION_DEFAULT; - break; - case 5: /* log_k */ - case 6: /* logk */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_log_k_only(next_char, &s_ptr->logk[0]); - opt_save = OPTION_DEFAULT; - break; - case 7: /* delta_h */ - case 8: /* deltah */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_delta_h_only(next_char, &s_ptr->logk[1], - &s_ptr->original_units); - opt_save = OPTION_DEFAULT; - break; - case 9: /* analytical_expression */ - case 10: /* a_e */ - case 11: /* ae */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_analytical_expression_only(next_char, &(s_ptr->logk[T_A1])); - opt_save = OPTION_DEFAULT; - break; - case 13: /* llnl_gamma */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->gflag = 7; /* llnl D-H */ - i = sscanf(next_char, SCANFORMAT, &s_ptr->dha); - if (i < 1) - { - error_string = sformatf( - "Expecting activity-coefficient parameter, a."); - warning_msg(error_string); - } - opt_save = OPTION_DEFAULT; - break; - case 14: /* co2_llnl_gamma */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->gflag = 8; /* llnl CO2 D-H */ - opt_save = OPTION_DEFAULT; - break; - case 15: /* activity water */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->gflag = 9; /* activity_water/55.5 for HDO, D2O, H2[O18], etc */ - opt_save = OPTION_DEFAULT; - break; - case 16: /* add_logk */ - case 17: /* add_log_k */ - { - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - size_t count_add_logk = s_ptr->add_logk.size(); - s_ptr->add_logk.resize(count_add_logk + 1); - /* read name */ - if (copy_token(token, &next_char, &i) == EMPTY) - { - input_error++; - error_string = sformatf( - "Expected the name of a NAMED_EXPRESSION."); - error_msg(error_string, CONTINUE); - break; - } - s_ptr->add_logk[count_add_logk].name = string_hsave(token); - /* read coef */ - i = sscanf(next_char, SCANFORMAT, - &s_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - s_ptr->add_logk[count_add_logk].coef = 1; - } - opt_save = OPTION_DEFAULT; - } - break; - case 18: /* add_constant */ - { - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - size_t count_add_logk = s_ptr->add_logk.size(); - s_ptr->add_logk.resize(count_add_logk + 1); - i = sscanf(next_char, SCANFORMAT, - &s_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - input_error++; - error_string = sformatf( - "Expected the constant to add for log_K definition."); - error_msg(error_string, CONTINUE); - break; - } - /* set name */ - s_ptr->add_logk[count_add_logk].name = - string_hsave("XconstantX"); - /* read coef */ - opt_save = OPTION_DEFAULT; - } - break; - case 19: /* tracer diffusion coefficient */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->dw_t = 0; s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a3 = 0; s_ptr->dw_a_visc = 0; s_ptr->dw_a_v_dif = 0; - i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, - &s_ptr->dw, &s_ptr->dw_t, &s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc, &s_ptr->dw_a3, &s_ptr->dw_a_v_dif); - if (i < 1) - { - input_error++; - error_msg("Expecting numeric values for the diffusion coefficient, its temperature dependence, and coefficients for the SC calculation.", - CONTINUE); - return (ERROR); - } + /* + * Read data for aqueous species, parse equations + */ + int i; + int association; + class species *s_ptr; + const class elt_list *next_elt; + const char *cptr; + char token[MAX_LENGTH]; + // bool vm_read = false; + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "no_check", /* 0 */ + "check", /* 1 */ + "gamma", /* 2 */ + "mb", /* 3 */ + "mass_balance", /* 4 */ + "log_k", /* 5 */ + "logk", /* 6 */ + "delta_h", /* 7 */ + "deltah", /* 8 */ + "analytical_expression", /* 9 */ + "a_e", /* 10 */ + "ae", /* 11 */ + "mole_balance", /* 12 */ + "llnl_gamma", /* 13 */ + "co2_llnl_gamma", /* 14 */ + "activity_water", /* 15 */ + "add_logk", /* 16 */ + "add_log_k", /* 17 */ + "add_constant", /* 18 */ + "dw", /* 19 */ + "erm_ddl", /* 20 */ + /* VP: Density Start */ + "millero", /* 21 */ + /* VP: Density End */ + "vm", /* 22, parms for molar volume, a1..a4 and w_ref, I terms */ + "viscosity" /* 23, b and d parms for viscosity, (b1 + b2 * exp(-b3 * tc)) + * c + (d1 * exp(-d2 * tc)) * c ^ d3 */ + }; + int count_opt_list = 24; + association = TRUE; + s_ptr = NULL; + /* + * Read eqn from file and call parser + */ + opt_save = OPTION_DEFAULT; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + // vm_read = false; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in SOLUTION_SPECIES keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* no_check */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->check_equation = FALSE; + break; + case 1: /* check */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->check_equation = TRUE; + break; + case 2: /* gamma data */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->gflag = 2; /* Wateq D-H */ + i = sscanf(next_char, SCANFORMAT SCANFORMAT, &s_ptr->dha, &s_ptr->dhb); + if (i < 2) { + error_string = sformatf("Expecting 2 activity-" + "coefficient parameters, a and b."); + warning_msg(error_string); + } + opt_save = OPTION_DEFAULT; + break; + case 3: /* mb */ + case 4: /* mass_balance */ + case 12: /* mole_balance */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + count_elts = 0; + paren_count = 0; + copy_token(token, &next_char, &i); + s_ptr->mole_balance = string_hsave(token); + cptr = token; + s_ptr->next_secondary.clear(); + get_secondary_in_species(&cptr, 1.0); + s_ptr->next_secondary = elt_list_vsave(); + /* debug + for (i = 0; i < count_elts; i++) { + output_msg(sformatf("%s\t%f\n", + elt_list[i].elt->name, elt_list[i].coef)); + } + */ + opt_save = OPTION_DEFAULT; + break; + case 5: /* log_k */ + case 6: /* logk */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_log_k_only(next_char, &s_ptr->logk[0]); + opt_save = OPTION_DEFAULT; + break; + case 7: /* delta_h */ + case 8: /* deltah */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_delta_h_only(next_char, &s_ptr->logk[1], &s_ptr->original_units); + opt_save = OPTION_DEFAULT; + break; + case 9: /* analytical_expression */ + case 10: /* a_e */ + case 11: /* ae */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_analytical_expression_only(next_char, &(s_ptr->logk[T_A1])); + opt_save = OPTION_DEFAULT; + break; + case 13: /* llnl_gamma */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->gflag = 7; /* llnl D-H */ + i = sscanf(next_char, SCANFORMAT, &s_ptr->dha); + if (i < 1) { + error_string = sformatf("Expecting activity-coefficient parameter, a."); + warning_msg(error_string); + } + opt_save = OPTION_DEFAULT; + break; + case 14: /* co2_llnl_gamma */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->gflag = 8; /* llnl CO2 D-H */ + opt_save = OPTION_DEFAULT; + break; + case 15: /* activity water */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->gflag = 9; /* activity_water/55.5 for HDO, D2O, H2[O18], etc */ + opt_save = OPTION_DEFAULT; + break; + case 16: /* add_logk */ + case 17: /* add_log_k */ + { + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + size_t count_add_logk = s_ptr->add_logk.size(); + s_ptr->add_logk.resize(count_add_logk + 1); + /* read name */ + if (copy_token(token, &next_char, &i) == EMPTY) { + input_error++; + error_string = sformatf("Expected the name of a NAMED_EXPRESSION."); + error_msg(error_string, CONTINUE); + break; + } + s_ptr->add_logk[count_add_logk].name = string_hsave(token); + /* read coef */ + i = sscanf(next_char, SCANFORMAT, &s_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + s_ptr->add_logk[count_add_logk].coef = 1; + } + opt_save = OPTION_DEFAULT; + } break; + case 18: /* add_constant */ + { + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + size_t count_add_logk = s_ptr->add_logk.size(); + s_ptr->add_logk.resize(count_add_logk + 1); + i = sscanf(next_char, SCANFORMAT, &s_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + input_error++; + error_string = + sformatf("Expected the constant to add for log_K definition."); + error_msg(error_string, CONTINUE); + break; + } + /* set name */ + s_ptr->add_logk[count_add_logk].name = string_hsave("XconstantX"); + /* read coef */ + opt_save = OPTION_DEFAULT; + } break; + case 19: /* tracer diffusion coefficient */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->dw_t = 0; + s_ptr->dw_a = 0; + s_ptr->dw_a2 = 0; + s_ptr->dw_a3 = 0; + s_ptr->dw_a_visc = 0; + s_ptr->dw_a_v_dif = 0; + i = sscanf(next_char, + SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT + SCANFORMAT SCANFORMAT, + &s_ptr->dw, &s_ptr->dw_t, &s_ptr->dw_a, &s_ptr->dw_a2, + &s_ptr->dw_a_visc, &s_ptr->dw_a3, &s_ptr->dw_a_v_dif); + if (i < 1) { + input_error++; + error_msg( + "Expecting numeric values for the diffusion coefficient, its " + "temperature dependence, and coefficients for the SC calculation.", + CONTINUE); + return (ERROR); + } - s_ptr->dw_corr = s_ptr->dw; - opt_save = OPTION_DEFAULT; - break; - case 20: /* enrichment factor in the DDL */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - i = sscanf(next_char, SCANFORMAT, &s_ptr->erm_ddl); - if (s_ptr->erm_ddl < 0) - { - error_string = sformatf( "Expecting enrichment factor > 0, " - "resetting to erm_ddl = 1."); - warning_msg(error_string); - s_ptr->erm_ddl = 1.0; - } - opt_save = OPTION_DEFAULT; - break; -/* VP: Density Start */ - case 21: /* Millero a, b, c, d, e and f coefficients */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - print_density = read_millero_abcdef (next_char, &(s_ptr->millero[0])); - //if (!vm_read) - //{ - ///* copy millero parms into logk, for calculating pressure dependency... */ - // for (i = 0; i < 7; i++) - // s_ptr->logk[vm0 + i] = s_ptr->millero[i]; - // s_ptr->logk[vm0 + i] = 0; - //} - opt_save = OPTION_DEFAULT; - break; -/* VP: Density End */ - case 22: /* vm, supcrt parms + Ionic strength terms */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_aq_species_vm_parms(next_char, &s_ptr->logk[vma1]); - //vm_read = true; - print_density = OK; - opt_save = OPTION_DEFAULT; - break; - case 23: /* viscosity parms for the Jones-Dole eqn */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_viscosity_parms(next_char, &s_ptr->Jones_Dole[0]); - print_viscosity = OK; - opt_save = OPTION_DEFAULT; - break; - case OPTION_DEFAULT: - { - /* - * Get space for species information and parse equation - */ - s_ptr = NULL; - std::vector new_elt_list; - if (parse_eq(line, new_elt_list, association) == ERROR) - { - parse_error++; - error_msg("Parsing equation.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - /* - * Get pointer to each species in the reaction, store new species if necessary - */ - trxn.token[0].s = - s_store(trxn.token[0].name, trxn.token[0].z, TRUE); - for (i = 1; i < count_trxn; i++) - { - trxn.token[i].s = - s_store(trxn.token[i].name, trxn.token[i].z, FALSE); - } - /* - * Save element list and carbon, hydrogen, and oxygen in species - */ - trxn.token[0].s->next_elt = new_elt_list; - trxn.token[0].s->next_secondary.clear(); - next_elt = &trxn.token[0].s->next_elt[0]; - for (; next_elt->elt != NULL; next_elt++) - { - if (strcmp(next_elt->elt->name, "C") == 0) - { - trxn.token[0].s->carbon = next_elt->coef; - } - if (strcmp(next_elt->elt->name, "H") == 0) - { - trxn.token[0].s->h = next_elt->coef; - } - if (strcmp(next_elt->elt->name, "O") == 0) - { - trxn.token[0].s->o = next_elt->coef; - } - } - /* - * Copy reaction to reaction for species - */ - trxn_copy(trxn.token[0].s->rxn); - s_ptr = trxn.token[0].s; - /* - * Default gamma data - */ - s_ptr->dha = 0.0; - s_ptr->dhb = 0.0; - if (equal(s_ptr->z, 0.0, TOL) == TRUE) - { - s_ptr->gflag = 0; /* Uncharged */ - s_ptr->dhb = 0.1; - } - else - { - s_ptr->gflag = 1; /* Davies */ - } - /* - * Set type for species - */ - if (strcmp(trxn.token[0].s->name, "H+") == 0) - { - s_hplus = trxn.token[0].s; - s_hplus->type = HPLUS; - } - else if (strcmp(trxn.token[0].s->name, "H3O+") == 0) - { - s_h3oplus = trxn.token[0].s; - s_h3oplus->type = HPLUS; - } - else if (strcmp(trxn.token[0].s->name, "e-") == 0) - { - s_eminus = trxn.token[0].s; - s_eminus->type = EMINUS; - s_eminus->gflag = 3; /* Always 1 */ - } - else if (strcmp(trxn.token[0].s->name, "H2O") == 0) - { - s_h2o = trxn.token[0].s; - s_h2o->type = H2O; - s_h2o->gflag = 3; /* Always 1 */ - } - else if (strstr(trxn.token[0].s->name, "(s)") != NULL) - { - trxn.token[0].s->type = SOLID; - } - else if (strcmp(trxn.token[0].s->name, "H2") == 0) - { - trxn.token[0].s->type = AQ; - s_h2 = trxn.token[0].s; - } - else if (strcmp(trxn.token[0].s->name, "O2") == 0) - { - trxn.token[0].s->type = AQ; - s_o2 = trxn.token[0].s; - } - else - { - trxn.token[0].s->type = AQ; - } - opt_save = OPTION_DEFAULT; - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + s_ptr->dw_corr = s_ptr->dw; + opt_save = OPTION_DEFAULT; + break; + case 20: /* enrichment factor in the DDL */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + i = sscanf(next_char, SCANFORMAT, &s_ptr->erm_ddl); + if (s_ptr->erm_ddl < 0) { + error_string = sformatf("Expecting enrichment factor > 0, " + "resetting to erm_ddl = 1."); + warning_msg(error_string); + s_ptr->erm_ddl = 1.0; + } + opt_save = OPTION_DEFAULT; + break; + /* VP: Density Start */ + case 21: /* Millero a, b, c, d, e and f coefficients */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + print_density = read_millero_abcdef(next_char, &(s_ptr->millero[0])); + // if (!vm_read) + //{ + ///* copy millero parms into logk, for calculating pressure dependency... + ///*/ + // for (i = 0; i < 7; i++) + // s_ptr->logk[vm0 + i] = s_ptr->millero[i]; + // s_ptr->logk[vm0 + i] = 0; + //} + opt_save = OPTION_DEFAULT; + break; + /* VP: Density End */ + case 22: /* vm, supcrt parms + Ionic strength terms */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_aq_species_vm_parms(next_char, &s_ptr->logk[vma1]); + // vm_read = true; + print_density = OK; + opt_save = OPTION_DEFAULT; + break; + case 23: /* viscosity parms for the Jones-Dole eqn */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_viscosity_parms(next_char, &s_ptr->Jones_Dole[0]); + print_viscosity = OK; + opt_save = OPTION_DEFAULT; + break; + case OPTION_DEFAULT: { + /* + * Get space for species information and parse equation + */ + s_ptr = NULL; + std::vector new_elt_list; + if (parse_eq(line, new_elt_list, association) == ERROR) { + parse_error++; + error_msg("Parsing equation.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + /* + * Get pointer to each species in the reaction, store new species if + * necessary + */ + trxn.token[0].s = s_store(trxn.token[0].name, trxn.token[0].z, TRUE); + for (i = 1; i < count_trxn; i++) { + trxn.token[i].s = s_store(trxn.token[i].name, trxn.token[i].z, FALSE); + } + /* + * Save element list and carbon, hydrogen, and oxygen in species + */ + trxn.token[0].s->next_elt = new_elt_list; + trxn.token[0].s->next_secondary.clear(); + next_elt = &trxn.token[0].s->next_elt[0]; + for (; next_elt->elt != NULL; next_elt++) { + if (strcmp(next_elt->elt->name, "C") == 0) { + trxn.token[0].s->carbon = next_elt->coef; + } + if (strcmp(next_elt->elt->name, "H") == 0) { + trxn.token[0].s->h = next_elt->coef; + } + if (strcmp(next_elt->elt->name, "O") == 0) { + trxn.token[0].s->o = next_elt->coef; + } + } + /* + * Copy reaction to reaction for species + */ + trxn_copy(trxn.token[0].s->rxn); + s_ptr = trxn.token[0].s; + /* + * Default gamma data + */ + s_ptr->dha = 0.0; + s_ptr->dhb = 0.0; + if (equal(s_ptr->z, 0.0, TOL) == TRUE) { + s_ptr->gflag = 0; /* Uncharged */ + s_ptr->dhb = 0.1; + } else { + s_ptr->gflag = 1; /* Davies */ + } + /* + * Set type for species + */ + if (strcmp(trxn.token[0].s->name, "H+") == 0) { + s_hplus = trxn.token[0].s; + s_hplus->type = HPLUS; + } else if (strcmp(trxn.token[0].s->name, "H3O+") == 0) { + s_h3oplus = trxn.token[0].s; + s_h3oplus->type = HPLUS; + } else if (strcmp(trxn.token[0].s->name, "e-") == 0) { + s_eminus = trxn.token[0].s; + s_eminus->type = EMINUS; + s_eminus->gflag = 3; /* Always 1 */ + } else if (strcmp(trxn.token[0].s->name, "H2O") == 0) { + s_h2o = trxn.token[0].s; + s_h2o->type = H2O; + s_h2o->gflag = 3; /* Always 1 */ + } else if (strstr(trxn.token[0].s->name, "(s)") != NULL) { + trxn.token[0].s->type = SOLID; + } else if (strcmp(trxn.token[0].s->name, "H2") == 0) { + trxn.token[0].s->type = AQ; + s_h2 = trxn.token[0].s; + } else if (strcmp(trxn.token[0].s->name, "O2") == 0) { + trxn.token[0].s->type = AQ; + s_o2 = trxn.token[0].s; + } else { + trxn.token[0].s->type = AQ; + } + opt_save = OPTION_DEFAULT; + } break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_use(void) +int Phreeqc::read_use(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads solution, mix, irreversible reaction, and pure phases to use - * in reaction calculation - */ - int i, l, n_user, return_value; - const char* cptr; - char token[MAX_LENGTH], token1[MAX_LENGTH];; -/* - * Read "use" - */ - cptr = line; - copy_token(token, &cptr, &l); -/* - * Read keyword - */ - copy_token(token, &cptr, &l); - check_key(token); - if (next_keyword != Keywords::KEY_SOLUTION && - next_keyword != Keywords::KEY_MIX && - next_keyword != Keywords::KEY_KINETICS && - next_keyword != Keywords::KEY_REACTION && - next_keyword != Keywords::KEY_REACTION_TEMPERATURE && - next_keyword != Keywords::KEY_REACTION_PRESSURE && - next_keyword != Keywords::KEY_EQUILIBRIUM_PHASES && - next_keyword != Keywords::KEY_EXCHANGE && - next_keyword != Keywords::KEY_SURFACE && - next_keyword != Keywords::KEY_GAS_PHASE && - next_keyword != Keywords::KEY_SOLID_SOLUTIONS) - { - input_error++; - error_msg("Unknown item in USE keyword", CONTINUE); - error_msg(line_save, CONTINUE); - check_line("End of use", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - return (ERROR); - } -/* - * Read number - */ - Utilities::strcpy_safe(token1, MAX_LENGTH, token); - for (;;) - { - i = copy_token(token, &cptr, &l); - if (i == DIGIT) - { - (void)sscanf(token, "%d", &n_user); - if (n_user < 0) - { - error_msg("Number must be a positive integer.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - if (strstr(token, "-") != NULL) - { - error_string = sformatf( - "USE does not accept a range of numbers, %s.", token); - warning_msg(error_string); - error_string = sformatf( - "Only %s %d will be used in the batch-reaction calculation.", - token1, n_user); - warning_msg(error_string); - error_string = sformatf( - "NOTE--USE is not needed for ADVECTION and TRANSPORT calculations."); - warning_msg(error_string); - - } - break; - } - else if (i == EMPTY) - { - error_string = sformatf( "No number given, 1 assumed."); - warning_msg(error_string); - n_user = 1; - break; - } - else if (token[0] == 'N' || token[0] == 'n') - { - n_user = -2; - break; - } - } - switch (next_keyword) - { - case Keywords::KEY_SOLUTION: /* Solution */ - use.Set_n_solution_user(n_user); - if (n_user >= 0) - { - use.Set_solution_in(true); - } - else - { - use.Set_solution_in(false); - } - break; - case Keywords::KEY_EQUILIBRIUM_PHASES: /* Pure phases */ - use.Set_n_pp_assemblage_user(n_user); - if (n_user >= 0) - { - use.Set_pp_assemblage_in(true); - } - else - { - use.Set_pp_assemblage_in(false); - } - break; - case Keywords::KEY_REACTION: /* Reaction */ - use.Set_n_reaction_user(n_user); - if (n_user >= 0) - { - use.Set_reaction_in(true); - } - else - { - use.Set_reaction_in(false); - } - break; - case Keywords::KEY_MIX: /* Mix */ - use.Set_n_mix_user(n_user); - if (n_user >= 0) - { - use.Set_mix_in(true); - } - else - { - use.Set_mix_in(false); - } - break; - case Keywords::KEY_EXCHANGE: /* Ex */ - use.Set_n_exchange_user(n_user); - if (n_user >= 0) - { - use.Set_exchange_in(true); - } - else - { - use.Set_exchange_in(false); - } - break; - case Keywords::KEY_SURFACE: /* Surface */ - use.Set_n_surface_user(n_user); - if (n_user >= 0) - { - use.Set_surface_in(true); - } - else - { - use.Set_surface_in(false); - } - break; - case Keywords::KEY_REACTION_TEMPERATURE: /* Temperature */ - use.Set_n_temperature_user(n_user); - if (n_user >= 0) - { - use.Set_temperature_in(true); - } - else - { - use.Set_temperature_in(false); - } - break; - case Keywords::KEY_REACTION_PRESSURE: /* pressure */ - use.Set_n_pressure_user(n_user); - if (n_user >= 0) - { - use.Set_pressure_in(true); - } - else - { - use.Set_pressure_in(false); - } - break; - case Keywords::KEY_GAS_PHASE: /* Gas */ - use.Set_n_gas_phase_user(n_user); - if (n_user >= 0) - { - use.Set_gas_phase_in(true); - } - else - { - use.Set_gas_phase_in(false); - } - break; - case Keywords::KEY_KINETICS: /* Kinetics */ - use.Set_n_kinetics_user(n_user); - if (n_user >= 0) - { - use.Set_kinetics_in(true); - } - else - { - use.Set_kinetics_in(false); - } - break; - case Keywords::KEY_SOLID_SOLUTIONS: /* solid_solutions */ - use.Set_n_ss_assemblage_user(n_user); - if (n_user >= 0) - { - use.Set_ss_assemblage_in(true); - } - else - { - use.Set_ss_assemblage_in(false); - } - break; - default: - input_error++; - error_msg(line_save, CONTINUE); - error_msg("Error in switch for USE.", STOP); - break; - } - return_value = check_line("End of use", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - return (return_value); + /* + * Reads solution, mix, irreversible reaction, and pure phases to use + * in reaction calculation + */ + int i, l, n_user, return_value; + const char *cptr; + char token[MAX_LENGTH], token1[MAX_LENGTH]; + ; + /* + * Read "use" + */ + cptr = line; + copy_token(token, &cptr, &l); + /* + * Read keyword + */ + copy_token(token, &cptr, &l); + check_key(token); + if (next_keyword != Keywords::KEY_SOLUTION && + next_keyword != Keywords::KEY_MIX && + next_keyword != Keywords::KEY_KINETICS && + next_keyword != Keywords::KEY_REACTION && + next_keyword != Keywords::KEY_REACTION_TEMPERATURE && + next_keyword != Keywords::KEY_REACTION_PRESSURE && + next_keyword != Keywords::KEY_EQUILIBRIUM_PHASES && + next_keyword != Keywords::KEY_EXCHANGE && + next_keyword != Keywords::KEY_SURFACE && + next_keyword != Keywords::KEY_GAS_PHASE && + next_keyword != Keywords::KEY_SOLID_SOLUTIONS) { + input_error++; + error_msg("Unknown item in USE keyword", CONTINUE); + error_msg(line_save, CONTINUE); + check_line("End of use", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + return (ERROR); + } + /* + * Read number + */ + Utilities::strcpy_safe(token1, MAX_LENGTH, token); + for (;;) { + i = copy_token(token, &cptr, &l); + if (i == DIGIT) { + (void)sscanf(token, "%d", &n_user); + if (n_user < 0) { + error_msg("Number must be a positive integer.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + if (strstr(token, "-") != NULL) { + error_string = + sformatf("USE does not accept a range of numbers, %s.", token); + warning_msg(error_string); + error_string = sformatf( + "Only %s %d will be used in the batch-reaction calculation.", + token1, n_user); + warning_msg(error_string); + error_string = sformatf("NOTE--USE is not needed for ADVECTION and " + "TRANSPORT calculations."); + warning_msg(error_string); + } + break; + } else if (i == EMPTY) { + error_string = sformatf("No number given, 1 assumed."); + warning_msg(error_string); + n_user = 1; + break; + } else if (token[0] == 'N' || token[0] == 'n') { + n_user = -2; + break; + } + } + switch (next_keyword) { + case Keywords::KEY_SOLUTION: /* Solution */ + use.Set_n_solution_user(n_user); + if (n_user >= 0) { + use.Set_solution_in(true); + } else { + use.Set_solution_in(false); + } + break; + case Keywords::KEY_EQUILIBRIUM_PHASES: /* Pure phases */ + use.Set_n_pp_assemblage_user(n_user); + if (n_user >= 0) { + use.Set_pp_assemblage_in(true); + } else { + use.Set_pp_assemblage_in(false); + } + break; + case Keywords::KEY_REACTION: /* Reaction */ + use.Set_n_reaction_user(n_user); + if (n_user >= 0) { + use.Set_reaction_in(true); + } else { + use.Set_reaction_in(false); + } + break; + case Keywords::KEY_MIX: /* Mix */ + use.Set_n_mix_user(n_user); + if (n_user >= 0) { + use.Set_mix_in(true); + } else { + use.Set_mix_in(false); + } + break; + case Keywords::KEY_EXCHANGE: /* Ex */ + use.Set_n_exchange_user(n_user); + if (n_user >= 0) { + use.Set_exchange_in(true); + } else { + use.Set_exchange_in(false); + } + break; + case Keywords::KEY_SURFACE: /* Surface */ + use.Set_n_surface_user(n_user); + if (n_user >= 0) { + use.Set_surface_in(true); + } else { + use.Set_surface_in(false); + } + break; + case Keywords::KEY_REACTION_TEMPERATURE: /* Temperature */ + use.Set_n_temperature_user(n_user); + if (n_user >= 0) { + use.Set_temperature_in(true); + } else { + use.Set_temperature_in(false); + } + break; + case Keywords::KEY_REACTION_PRESSURE: /* pressure */ + use.Set_n_pressure_user(n_user); + if (n_user >= 0) { + use.Set_pressure_in(true); + } else { + use.Set_pressure_in(false); + } + break; + case Keywords::KEY_GAS_PHASE: /* Gas */ + use.Set_n_gas_phase_user(n_user); + if (n_user >= 0) { + use.Set_gas_phase_in(true); + } else { + use.Set_gas_phase_in(false); + } + break; + case Keywords::KEY_KINETICS: /* Kinetics */ + use.Set_n_kinetics_user(n_user); + if (n_user >= 0) { + use.Set_kinetics_in(true); + } else { + use.Set_kinetics_in(false); + } + break; + case Keywords::KEY_SOLID_SOLUTIONS: /* solid_solutions */ + use.Set_n_ss_assemblage_user(n_user); + if (n_user >= 0) { + use.Set_ss_assemblage_in(true); + } else { + use.Set_ss_assemblage_in(false); + } + break; + default: + input_error++; + error_msg(line_save, CONTINUE); + error_msg("Error in switch for USE.", STOP); + break; + } + return_value = check_line("End of use", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_surface_species(void) +int Phreeqc::read_surface_species(void) /* ---------------------------------------------------------------------- */ { - /* - * Read data for surface species, parse equations - */ - int i, j; - int association; - char token[MAX_LENGTH]; - const char* cptr; - LDBLE offset; + /* + * Read data for surface species, parse equations + */ + int i, j; + int association; + char token[MAX_LENGTH]; + const char *cptr; + LDBLE offset; - class species *s_ptr; - const class elt_list *next_elt; + class species *s_ptr; + const class elt_list *next_elt; - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "no_check", /* 0 */ - "check", /* 1 */ - "mb", /* 2 */ - "mass_balance", /* 3 */ - "log_k", /* 4 */ - "logk", /* 5 */ - "delta_h", /* 6 */ - "deltah", /* 7 */ - "analytical_expression", /* 8 */ - "a_e", /* 9 */ - "ae", /* 10 */ - "mole_balance", /* 11 */ - "offset", /* 12 */ - "add_logk", /* 13 */ - "add_log_k", /* 14 */ - "add_constant", /* 15 */ - "cd_music", /* 16 */ - "music", /* 17 */ - "vm" /* 18 */ - }; - int count_opt_list = 19; - association = TRUE; - /* - * Read eqn from file and call parser - */ - opt_save = OPTION_DEFAULT; - return_value = UNKNOWN; - s_ptr = NULL; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in SURFACE_SPECIES keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* no_check */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->check_equation = FALSE; - break; - case 1: /* check */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - s_ptr->check_equation = TRUE; - break; - case 2: /* mb */ - case 3: /* mass_balance */ - case 11: /* mole_balance */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - count_elts = 0; - paren_count = 0; - copy_token(token, &next_char, &i); - s_ptr->mole_balance = string_hsave(token); - cptr = token; - s_ptr->next_secondary.clear(); - get_secondary_in_species(&cptr, 1.0); - s_ptr->next_secondary = elt_list_vsave(); - /* debug - for (i = 0; i < count_elts; i++) { - output_msg(sformatf("%s\t%f\n", elt_list[i].elt->name, - elt_list[i].coef)); - } - */ - opt_save = OPTION_DEFAULT; - break; - case 4: /* log_k */ - case 5: /* logk */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_log_k_only(next_char, &s_ptr->logk[0]); - opt_save = OPTION_DEFAULT; - break; - case 6: /* delta_h */ - case 7: /* deltah */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_delta_h_only(next_char, &s_ptr->logk[1], - &s_ptr->original_units); - opt_save = OPTION_DEFAULT; - break; - case 8: /* analytical_expression */ - case 9: /* a_e */ - case 10: /* ae */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_analytical_expression_only(next_char, &(s_ptr->logk[T_A1])); - opt_save = OPTION_DEFAULT; - break; - case 12: /* offset */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - if (sscanf(next_char, SCANFORMAT, &offset) != 1) - { - error_msg("No offset for log K given", STOP); - } - s_ptr->logk[0] += offset; - opt_save = OPTION_DEFAULT; - break; - case 13: /* add_logk */ - case 14: /* add_log_k */ - { - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - size_t count_add_logk = s_ptr->add_logk.size(); - s_ptr->add_logk.resize(count_add_logk + 1); - /* read name */ - if (copy_token(token, &next_char, &i) == EMPTY) - { - input_error++; - error_string = sformatf( - "Expected the name of a NAMED_EXPRESSION."); - error_msg(error_string, CONTINUE); - break; - } - s_ptr->add_logk[count_add_logk].name = string_hsave(token); - /* read coef */ - i = sscanf(next_char, SCANFORMAT, - &s_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - s_ptr->add_logk[count_add_logk].coef = 1; - } - opt_save = OPTION_DEFAULT; - } - break; - case 15: /* add_constant */ - { - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - size_t count_add_logk = s_ptr->add_logk.size(); - s_ptr->add_logk.resize(count_add_logk + 1); - i = sscanf(next_char, SCANFORMAT, &s_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - input_error++; - error_string = sformatf( - "Expected the constant to add for log_K definition."); - error_msg(error_string, CONTINUE); - break; - } - /* set name */ - s_ptr->add_logk[count_add_logk].name = - string_hsave("XconstantX"); - opt_save = OPTION_DEFAULT; - } - break; - case 16: /* cd_music */ - case 17: /* music */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - for (j = 0; j < 5; j++) - { - if (copy_token(token, &next_char, &i) == EMPTY) - break; - if (sscanf(token, SCANFORMAT, &s_ptr->cd_music[j]) != 1) - break; - } - s_ptr->dz[0] = s_ptr->cd_music[0] + s_ptr->cd_music[3] * s_ptr->cd_music[4]; - s_ptr->dz[1] = s_ptr->cd_music[1] + (1 - s_ptr->cd_music[3]) * s_ptr->cd_music[4]; - s_ptr->dz[2] = s_ptr->cd_music[2]; - for (j = 0; j < 3; j++) - { - s_ptr->rxn.dz[j] = s_ptr->dz[j]; - } - opt_save = OPTION_DEFAULT; - break; - case 18: /* vm, molar volume */ - if (s_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_vm_only(next_char, &s_ptr->logk[vm0], - &s_ptr->original_deltav_units); - opt_save = OPTION_DEFAULT; - break; - case OPTION_DEFAULT: - { - /* - * Get surface species information and parse equation - */ - s_ptr = NULL; - std::vector new_elt_list; - if (parse_eq(line, new_elt_list, association) == ERROR) - { - parse_error++; - error_msg("Parsing equation.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - } - /* - * Get pointer to each species in the reaction, store new species if necessary - */ - trxn.token[0].s = s_store(trxn.token[0].name, trxn.token[0].z, TRUE); - for (i = 1; i < count_trxn; i++) - { - trxn.token[i].s = - s_store(trxn.token[i].name, trxn.token[i].z, FALSE); - } - /* - * Save element list and carbon, hydrogen, and oxygen in species - */ - trxn.token[0].s->next_elt = new_elt_list; - next_elt = &trxn.token[0].s->next_elt[0]; - for (; next_elt->elt != NULL; next_elt++) - { - if (strcmp(next_elt->elt->name, "C") == 0) - { - trxn.token[0].s->carbon = next_elt->coef; - } - if (strcmp(next_elt->elt->name, "H") == 0) - { - trxn.token[0].s->h = next_elt->coef; - } - if (strcmp(next_elt->elt->name, "O") == 0) - { - trxn.token[0].s->o = next_elt->coef; - } - } - /* - * Copy reaction to reaction for species - */ - trxn_copy(trxn.token[0].s->rxn); - /* - * Set type for species - */ - trxn.token[0].s->type = SURF; - s_ptr = trxn.token[0].s; - /* - * Read gamma data - */ - s_ptr->gflag = 6; - s_ptr->dha = 0.0; - s_ptr->dhb = 0.0; - opt_save = OPTION_DEFAULT; - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "no_check", /* 0 */ + "check", /* 1 */ + "mb", /* 2 */ + "mass_balance", /* 3 */ + "log_k", /* 4 */ + "logk", /* 5 */ + "delta_h", /* 6 */ + "deltah", /* 7 */ + "analytical_expression", /* 8 */ + "a_e", /* 9 */ + "ae", /* 10 */ + "mole_balance", /* 11 */ + "offset", /* 12 */ + "add_logk", /* 13 */ + "add_log_k", /* 14 */ + "add_constant", /* 15 */ + "cd_music", /* 16 */ + "music", /* 17 */ + "vm" /* 18 */ + }; + int count_opt_list = 19; + association = TRUE; + /* + * Read eqn from file and call parser + */ + opt_save = OPTION_DEFAULT; + return_value = UNKNOWN; + s_ptr = NULL; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in SURFACE_SPECIES keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* no_check */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->check_equation = FALSE; + break; + case 1: /* check */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + s_ptr->check_equation = TRUE; + break; + case 2: /* mb */ + case 3: /* mass_balance */ + case 11: /* mole_balance */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + count_elts = 0; + paren_count = 0; + copy_token(token, &next_char, &i); + s_ptr->mole_balance = string_hsave(token); + cptr = token; + s_ptr->next_secondary.clear(); + get_secondary_in_species(&cptr, 1.0); + s_ptr->next_secondary = elt_list_vsave(); + /* debug + for (i = 0; i < count_elts; i++) { + output_msg(sformatf("%s\t%f\n", elt_list[i].elt->name, + elt_list[i].coef)); + } + */ + opt_save = OPTION_DEFAULT; + break; + case 4: /* log_k */ + case 5: /* logk */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_log_k_only(next_char, &s_ptr->logk[0]); + opt_save = OPTION_DEFAULT; + break; + case 6: /* delta_h */ + case 7: /* deltah */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_delta_h_only(next_char, &s_ptr->logk[1], &s_ptr->original_units); + opt_save = OPTION_DEFAULT; + break; + case 8: /* analytical_expression */ + case 9: /* a_e */ + case 10: /* ae */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_analytical_expression_only(next_char, &(s_ptr->logk[T_A1])); + opt_save = OPTION_DEFAULT; + break; + case 12: /* offset */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + if (sscanf(next_char, SCANFORMAT, &offset) != 1) { + error_msg("No offset for log K given", STOP); + } + s_ptr->logk[0] += offset; + opt_save = OPTION_DEFAULT; + break; + case 13: /* add_logk */ + case 14: /* add_log_k */ + { + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + size_t count_add_logk = s_ptr->add_logk.size(); + s_ptr->add_logk.resize(count_add_logk + 1); + /* read name */ + if (copy_token(token, &next_char, &i) == EMPTY) { + input_error++; + error_string = sformatf("Expected the name of a NAMED_EXPRESSION."); + error_msg(error_string, CONTINUE); + break; + } + s_ptr->add_logk[count_add_logk].name = string_hsave(token); + /* read coef */ + i = sscanf(next_char, SCANFORMAT, &s_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + s_ptr->add_logk[count_add_logk].coef = 1; + } + opt_save = OPTION_DEFAULT; + } break; + case 15: /* add_constant */ + { + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + size_t count_add_logk = s_ptr->add_logk.size(); + s_ptr->add_logk.resize(count_add_logk + 1); + i = sscanf(next_char, SCANFORMAT, &s_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + input_error++; + error_string = + sformatf("Expected the constant to add for log_K definition."); + error_msg(error_string, CONTINUE); + break; + } + /* set name */ + s_ptr->add_logk[count_add_logk].name = string_hsave("XconstantX"); + opt_save = OPTION_DEFAULT; + } break; + case 16: /* cd_music */ + case 17: /* music */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + for (j = 0; j < 5; j++) { + if (copy_token(token, &next_char, &i) == EMPTY) + break; + if (sscanf(token, SCANFORMAT, &s_ptr->cd_music[j]) != 1) + break; + } + s_ptr->dz[0] = + s_ptr->cd_music[0] + s_ptr->cd_music[3] * s_ptr->cd_music[4]; + s_ptr->dz[1] = + s_ptr->cd_music[1] + (1 - s_ptr->cd_music[3]) * s_ptr->cd_music[4]; + s_ptr->dz[2] = s_ptr->cd_music[2]; + for (j = 0; j < 3; j++) { + s_ptr->rxn.dz[j] = s_ptr->dz[j]; + } + opt_save = OPTION_DEFAULT; + break; + case 18: /* vm, molar volume */ + if (s_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_vm_only(next_char, &s_ptr->logk[vm0], &s_ptr->original_deltav_units); + opt_save = OPTION_DEFAULT; + break; + case OPTION_DEFAULT: { + /* + * Get surface species information and parse equation + */ + s_ptr = NULL; + std::vector new_elt_list; + if (parse_eq(line, new_elt_list, association) == ERROR) { + parse_error++; + error_msg("Parsing equation.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + } + /* + * Get pointer to each species in the reaction, store new species if + * necessary + */ + trxn.token[0].s = s_store(trxn.token[0].name, trxn.token[0].z, TRUE); + for (i = 1; i < count_trxn; i++) { + trxn.token[i].s = s_store(trxn.token[i].name, trxn.token[i].z, FALSE); + } + /* + * Save element list and carbon, hydrogen, and oxygen in species + */ + trxn.token[0].s->next_elt = new_elt_list; + next_elt = &trxn.token[0].s->next_elt[0]; + for (; next_elt->elt != NULL; next_elt++) { + if (strcmp(next_elt->elt->name, "C") == 0) { + trxn.token[0].s->carbon = next_elt->coef; + } + if (strcmp(next_elt->elt->name, "H") == 0) { + trxn.token[0].s->h = next_elt->coef; + } + if (strcmp(next_elt->elt->name, "O") == 0) { + trxn.token[0].s->o = next_elt->coef; + } + } + /* + * Copy reaction to reaction for species + */ + trxn_copy(trxn.token[0].s->rxn); + /* + * Set type for species + */ + trxn.token[0].s->type = SURF; + s_ptr = trxn.token[0].s; + /* + * Read gamma data + */ + s_ptr->gflag = 6; + s_ptr->dha = 0.0; + s_ptr->dhb = 0.0; + opt_save = OPTION_DEFAULT; + } break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_surface(void) +int Phreeqc::read_surface(void) /* ---------------------------------------------------------------------- */ { - /* - * Reads surface data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int n_user, i1; - LDBLE conc; - const char* cptr, *cptr1; - std::string token, token1, name; - int return_value, opt; - const char* next_char; - const char *opt_list[] = { - "equilibrate", /* 0 */ - "equil", /* 1 */ - "diff", /* 2 */ - "diffuse_layer", /* 3 */ - "no_edl", /* 4 */ - "no_electrostatic", /* 5 */ - "only_counter_ions", /* 6 */ - "donnan", /* 7 */ - "cd_music", /* 8 */ - "capacitances", /* 9 */ - "sites", /* 10 */ - "sites_units", /* 11 */ - "constant_capacitance", /* 12 */ - "ccm", /* 13 */ - "equilibrium", /* 14 */ - "site_units", /* 15 */ - "ddl", /* 16 */ - "donnan_factors" /* 17 */ - }; - int count_opt_list = 18; - /* - * kin_surf is for Surfaces, related to kinetically reacting minerals - * they are defined if "sites" is followed by mineral name: - * Surf_wOH Manganite [equilibrium_phases or kinetics] 0.25 4000 - * ^Name mineral ^switch ^prop.factor ^m2/mol - */ - cxxSurface temp_surface; - cptr = line; - temp_surface.read_number_description(cptr); - n_user = temp_surface.Get_n_user(); - cxxSurfaceComp *comp_ptr = NULL; - cxxSurfaceCharge *charge_ptr = NULL; - temp_surface.Set_new_def(true); + /* + * Reads surface data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int n_user, i1; + LDBLE conc; + const char *cptr, *cptr1; + std::string token, token1, name; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "equilibrate", /* 0 */ + "equil", /* 1 */ + "diff", /* 2 */ + "diffuse_layer", /* 3 */ + "no_edl", /* 4 */ + "no_electrostatic", /* 5 */ + "only_counter_ions", /* 6 */ + "donnan", /* 7 */ + "cd_music", /* 8 */ + "capacitances", /* 9 */ + "sites", /* 10 */ + "sites_units", /* 11 */ + "constant_capacitance", /* 12 */ + "ccm", /* 13 */ + "equilibrium", /* 14 */ + "site_units", /* 15 */ + "ddl", /* 16 */ + "donnan_factors" /* 17 */ + }; + int count_opt_list = 18; + /* + * kin_surf is for Surfaces, related to kinetically reacting minerals + * they are defined if "sites" is followed by mineral name: + * Surf_wOH Manganite [equilibrium_phases or kinetics] 0.25 4000 + * ^Name mineral ^switch ^prop.factor ^m2/mol + */ + cxxSurface temp_surface; + cptr = line; + temp_surface.read_number_description(cptr); + n_user = temp_surface.Get_n_user(); + cxxSurfaceComp *comp_ptr = NULL; + cxxSurfaceCharge *charge_ptr = NULL; + temp_surface.Set_new_def(true); - if (use.Get_surface_in() == FALSE) - { - use.Set_surface_in(true); - use.Set_n_surface_user(n_user); - } - /* - * Read surface data - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in SURFACE keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* equilibrate */ - case 1: /* equil */ - case 14: /* equilibrium */ - for (;;) - { - int i = copy_token(token, &next_char); - if (i == DIGIT) - { - int j; - (void)sscanf(token.c_str(), "%d", &j); - temp_surface.Set_solution_equilibria(true); - temp_surface.Set_n_solution(j); - break; - } - if (i == EMPTY) - { - error_msg - ("Expected a solution number with which to equilibrate surface.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - break; - case 2: /* diffuse_layer */ - case 3: - { - temp_surface.Set_thickness(1e-8); - temp_surface.Set_dl_type(cxxSurface::BORKOVEK_DL); - int j = sscanf(next_char, SCANFORMAT, &dummy); - if (j == 1) - { - temp_surface.Set_thickness(dummy); - } - } - break; - case 4: /* no electrostatic */ - case 5: - temp_surface.Set_type(cxxSurface::NO_EDL); - break; - case 6: - temp_surface.Set_only_counter_ions(get_true_false(next_char, TRUE) == TRUE); - break; - case 7: /* donnan for DL conc's */ - { - temp_surface.Set_dl_type(cxxSurface::DONNAN_DL); - LDBLE thickness = 0.0; - for (;;) - { - int i = copy_token(token, &next_char); - if (i == DIGIT) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - temp_surface.Set_thickness(dummy); - thickness = 1; - continue; - } - else if (i != EMPTY) - { - if (token[0] == 'D' || token[0] == 'd') - { - if (thickness != 0) - { - error_msg - ("You must enter EITHER thickness OR Debye lengths (1/k),\n and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5 limit 0.9 correct_D true\n or (default values): -donnan debye_lengths 1 viscosity 1 limit 0.8 correct_D false", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - int j = copy_token(token1, &next_char); - if (j == DIGIT) - { - (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); - temp_surface.Set_debye_lengths(dummy); - continue; - } - else if (j != EMPTY) - { - error_msg - ("Expected number of Debye lengths (1/k).", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - else if (token[0] == 'C' || token[0] == 'c') - { - copy_token(token1, &next_char); - if (token1[0] == 'T' || token1[0] == 't' || token1[0] == 'F' || token1[0] == 'f') - { - temp_surface.Set_correct_D(get_true_false(token1.c_str(), TRUE) == TRUE); - continue; - } else - { - error_msg - ("Expected True or False for correct_D (which brings co-ion concentrations closer to their integrated double layer value).", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - else if (token[0] == 'V' || token[0] == 'v') - { - int j = copy_token(token1, &next_char); - if (j == DIGIT) - { - (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); - if(dummy == 0) - { - dummy = 1; temp_surface.Calc_DDL_viscosity(true); - } - temp_surface.Set_DDL_viscosity(dummy); - continue; - } - else if (token1[0] == 'C' || token1[0] == 'c' ) - { - temp_surface.Calc_DDL_viscosity(true); - temp_surface.Set_DDL_viscosity(1.0); - continue; - } - else if (j != EMPTY) - { - error_msg - ("Expected number for relative DDL viscosity.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - else if (token[0] == 'L' || token[0] == 'l') - { - int j = copy_token(token1, &next_char); - if (j == DIGIT) - { - (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); - temp_surface.Set_DDL_limit(dummy); - continue; - } - else if (j != EMPTY) - { - error_msg - ("Expected number for maximum of DDL water as fraction of bulk water.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - else - { - error_msg - ("Expected diffuse layer thickness (m) or Debye lengths (1/k) for \n\tcalculating the thickness, and relative DDL viscosity and DDL limit.\nCorrect is (for example): -donnan 1e-8 visc 0.5\n or (default values): -donnan debye_lengths 1 visc 1 lim 0.8", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - } - else - break; - } - } - break; - case 8: /* cd_music */ - temp_surface.Set_type(cxxSurface::CD_MUSIC); - break; - case 9: /* capacitances */ - /* - * Read capacitance for CD_MUSIC - */ - if (charge_ptr == NULL) - { - error_msg - ("Surface component has not been defined for capacitances.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - copy_token(token1, &next_char); - if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1) - { - charge_ptr->Set_capacitance0(dummy); - } - copy_token(token1, &next_char); - if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1) - { - charge_ptr->Set_capacitance1(dummy); - } - break; - case 10: /* sites */ - case 11: /* sites_units */ - case 15: /* site_units */ - { - int j = copy_token(token1, &next_char); - if (j != EMPTY && (token1[0] == 'A' || token1[0] == 'a')) - { - temp_surface.Set_sites_units(cxxSurface::SITES_ABSOLUTE); - } - else if (j != EMPTY && (token1[0] == 'D' || token1[0] == 'd')) - { - temp_surface.Set_sites_units(cxxSurface::SITES_DENSITY); - } - else - { - error_msg - ("Character string expected to be 'Absolute' or 'Density' to define the units of the first item in the definition of a surface component.\n", - CONTINUE); - input_error++; - break; - } - } - break; - // CCM not implemented yet - case 12: /* constant_capacitance */ - case 13: /* ccm */ - temp_surface.Set_type(cxxSurface::CCM); - copy_token(token1, &next_char); - if (charge_ptr == NULL) - { - error_msg("A surface must be defined before the capacitance is defined.\n", - CONTINUE); - input_error++; - break; - } - if (sscanf(token1.c_str(), SCANFORMAT, &dummy) != 1) - { - error_msg("Expected capacitance for constant_capacitance model.\n", - CONTINUE); - input_error++; - break; - } - else - { - charge_ptr->Set_capacitance0(dummy); - } + if (use.Get_surface_in() == FALSE) { + use.Set_surface_in(true); + use.Set_n_surface_user(n_user); + } + /* + * Read surface data + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in SURFACE keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* equilibrate */ + case 1: /* equil */ + case 14: /* equilibrium */ + for (;;) { + int i = copy_token(token, &next_char); + if (i == DIGIT) { + int j; + (void)sscanf(token.c_str(), "%d", &j); + temp_surface.Set_solution_equilibria(true); + temp_surface.Set_n_solution(j); + break; + } + if (i == EMPTY) { + error_msg( + "Expected a solution number with which to equilibrate surface.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } + break; + case 2: /* diffuse_layer */ + case 3: { + temp_surface.Set_thickness(1e-8); + temp_surface.Set_dl_type(cxxSurface::BORKOVEK_DL); + int j = sscanf(next_char, SCANFORMAT, &dummy); + if (j == 1) { + temp_surface.Set_thickness(dummy); + } + } break; + case 4: /* no electrostatic */ + case 5: + temp_surface.Set_type(cxxSurface::NO_EDL); + break; + case 6: + temp_surface.Set_only_counter_ions(get_true_false(next_char, TRUE) == + TRUE); + break; + case 7: /* donnan for DL conc's */ + { + temp_surface.Set_dl_type(cxxSurface::DONNAN_DL); + LDBLE thickness = 0.0; + for (;;) { + int i = copy_token(token, &next_char); + if (i == DIGIT) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + temp_surface.Set_thickness(dummy); + thickness = 1; + continue; + } else if (i != EMPTY) { + if (token[0] == 'D' || token[0] == 'd') { + if (thickness != 0) { + error_msg("You must enter EITHER thickness OR Debye lengths " + "(1/k),\n and relative DDL viscosity, DDL " + "limit.\nCorrect is (for example): -donnan 1e-8 " + "viscosity 0.5 limit 0.9 correct_D true\n or (default " + "values): -donnan debye_lengths 1 viscosity 1 " + "limit 0.8 correct_D false", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + int j = copy_token(token1, &next_char); + if (j == DIGIT) { + (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); + temp_surface.Set_debye_lengths(dummy); + continue; + } else if (j != EMPTY) { + error_msg("Expected number of Debye lengths (1/k).", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } else if (token[0] == 'C' || token[0] == 'c') { + copy_token(token1, &next_char); + if (token1[0] == 'T' || token1[0] == 't' || token1[0] == 'F' || + token1[0] == 'f') { + temp_surface.Set_correct_D(get_true_false(token1.c_str(), TRUE) == + TRUE); + continue; + } else { + error_msg("Expected True or False for correct_D (which brings " + "co-ion concentrations closer to their integrated " + "double layer value).", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } else if (token[0] == 'V' || token[0] == 'v') { + int j = copy_token(token1, &next_char); + if (j == DIGIT) { + (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); + if (dummy == 0) { + dummy = 1; + temp_surface.Calc_DDL_viscosity(true); + } + temp_surface.Set_DDL_viscosity(dummy); + continue; + } else if (token1[0] == 'C' || token1[0] == 'c') { + temp_surface.Calc_DDL_viscosity(true); + temp_surface.Set_DDL_viscosity(1.0); + continue; + } else if (j != EMPTY) { + error_msg("Expected number for relative DDL viscosity.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } else if (token[0] == 'L' || token[0] == 'l') { + int j = copy_token(token1, &next_char); + if (j == DIGIT) { + (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); + temp_surface.Set_DDL_limit(dummy); + continue; + } else if (j != EMPTY) { + error_msg("Expected number for maximum of DDL water as fraction " + "of bulk water.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } else { + error_msg("Expected diffuse layer thickness (m) or Debye lengths " + "(1/k) for \n\tcalculating the thickness, and relative " + "DDL viscosity and DDL limit.\nCorrect is (for example): " + "-donnan 1e-8 visc 0.5\n or (default values): " + "-donnan debye_lengths 1 visc 1 lim 0.8", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + } else + break; + } + } break; + case 8: /* cd_music */ + temp_surface.Set_type(cxxSurface::CD_MUSIC); + break; + case 9: /* capacitances */ + /* + * Read capacitance for CD_MUSIC + */ + if (charge_ptr == NULL) { + error_msg("Surface component has not been defined for capacitances.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + copy_token(token1, &next_char); + if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1) { + charge_ptr->Set_capacitance0(dummy); + } + copy_token(token1, &next_char); + if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1) { + charge_ptr->Set_capacitance1(dummy); + } + break; + case 10: /* sites */ + case 11: /* sites_units */ + case 15: /* site_units */ + { + int j = copy_token(token1, &next_char); + if (j != EMPTY && (token1[0] == 'A' || token1[0] == 'a')) { + temp_surface.Set_sites_units(cxxSurface::SITES_ABSOLUTE); + } else if (j != EMPTY && (token1[0] == 'D' || token1[0] == 'd')) { + temp_surface.Set_sites_units(cxxSurface::SITES_DENSITY); + } else { + error_msg("Character string expected to be 'Absolute' or 'Density' to " + "define the units of the first item in the definition of a " + "surface component.\n", + CONTINUE); + input_error++; + break; + } + } break; + // CCM not implemented yet + case 12: /* constant_capacitance */ + case 13: /* ccm */ + temp_surface.Set_type(cxxSurface::CCM); + copy_token(token1, &next_char); + if (charge_ptr == NULL) { + error_msg( + "A surface must be defined before the capacitance is defined.\n", + CONTINUE); + input_error++; + break; + } + if (sscanf(token1.c_str(), SCANFORMAT, &dummy) != 1) { + error_msg("Expected capacitance for constant_capacitance model.\n", + CONTINUE); + input_error++; + break; + } else { + charge_ptr->Set_capacitance0(dummy); + } - /* constant capacitance model not implemented yet */ - //error_msg("Constant capacitance model not implemented.", CONTINUE); - //input_error++; - break; - case 16: /* ddl */ - temp_surface.Set_type(cxxSurface::DDL); - break; - case 17: /* Donnan_factors */ - temp_surface.Donnan_factors.clear(); - i1 = 0; - for (;;) - { - int i = copy_token(token, &next_char); - if (i == DIGIT && i1 < 8) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - temp_surface.Donnan_factors.push_back(dummy); - i1++; - continue; - } - else if (i != EMPTY || i1 > 4) - { - error_msg - ("Expected 4 numbers for the Donnan_factors of single and double-charged coounter- and co-ions,\n z1, z2, z_1, z_2", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - break; - } - break; - case OPTION_DEFAULT: - /* - * Read surface component - */ - { - cptr = line; - int i = copy_token(token, &cptr); - if (i != UPPER && token[0] != '[') - { - error_msg - ("Expected surface name to begin with a capital letter.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } + /* constant capacitance model not implemented yet */ + // error_msg("Constant capacitance model not implemented.", CONTINUE); + // input_error++; + break; + case 16: /* ddl */ + temp_surface.Set_type(cxxSurface::DDL); + break; + case 17: /* Donnan_factors */ + temp_surface.Donnan_factors.clear(); + i1 = 0; + for (;;) { + int i = copy_token(token, &next_char); + if (i == DIGIT && i1 < 8) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + temp_surface.Donnan_factors.push_back(dummy); + i1++; + continue; + } else if (i != EMPTY || i1 > 4) { + error_msg( + "Expected 4 numbers for the Donnan_factors of single and " + "double-charged coounter- and co-ions,\n z1, z2, z_1, z_2", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + break; + } + break; + case OPTION_DEFAULT: + /* + * Read surface component + */ + { + cptr = line; + int i = copy_token(token, &cptr); + if (i != UPPER && token[0] != '[') { + error_msg("Expected surface name to begin with a capital letter.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } - cxxSurfaceComp temp_comp(this->phrq_io); + cxxSurfaceComp temp_comp(this->phrq_io); - temp_surface.Get_surface_comps().push_back(temp_comp); - comp_ptr = &(temp_surface.Get_surface_comps().back()); - comp_ptr->Set_formula(token.c_str()); + temp_surface.Get_surface_comps().push_back(temp_comp); + comp_ptr = &(temp_surface.Get_surface_comps().back()); + comp_ptr->Set_formula(token.c_str()); - i = copy_token(token1, &cptr); - if (i == DIGIT) - { - /* - * Read surface concentration - */ - /* surface concentration is read directly */ - if (sscanf(token1.c_str(), SCANFORMAT, &conc) < 1) - { - error_msg("Expected number of surface sites in moles.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - comp_ptr->Set_moles(conc); - /* - * Read equilibrium phase name or kinetics rate name - */ - } - else if (i != EMPTY) - { + i = copy_token(token1, &cptr); + if (i == DIGIT) { + /* + * Read surface concentration + */ + /* surface concentration is read directly */ + if (sscanf(token1.c_str(), SCANFORMAT, &conc) < 1) { + error_msg("Expected number of surface sites in moles.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + comp_ptr->Set_moles(conc); + /* + * Read equilibrium phase name or kinetics rate name + */ + } else if (i != EMPTY) { - /* surface conc. is related to mineral or kinetics */ - comp_ptr->Set_phase_name(token1.c_str()); - int j = copy_token(token1, &cptr); + /* surface conc. is related to mineral or kinetics */ + comp_ptr->Set_phase_name(token1.c_str()); + int j = copy_token(token1, &cptr); - /* read optional 'equilibrium_phases' or 'kinetics' */ - if (j != DIGIT) - { - if (token1[0] == 'K' || token1[0] == 'k') - { - comp_ptr->Set_rate_name(comp_ptr->Get_phase_name().c_str()); - comp_ptr->Set_phase_name(NULL); - } - else if (token1[0] == 'E' || token1[0] == 'e') - { - comp_ptr->Set_rate_name(NULL); - } - else - { - error_msg - ("Character string expected to be 'equilibrium_phase' or 'kinetics' to relate surface to mineral or kinetic reaction.\n", - CONTINUE); - input_error++; - break; - } - j = copy_token(token1, &cptr); - } + /* read optional 'equilibrium_phases' or 'kinetics' */ + if (j != DIGIT) { + if (token1[0] == 'K' || token1[0] == 'k') { + comp_ptr->Set_rate_name(comp_ptr->Get_phase_name().c_str()); + comp_ptr->Set_phase_name(NULL); + } else if (token1[0] == 'E' || token1[0] == 'e') { + comp_ptr->Set_rate_name(NULL); + } else { + error_msg("Character string expected to be 'equilibrium_phase' " + "or 'kinetics' to relate surface to mineral or kinetic " + "reaction.\n", + CONTINUE); + input_error++; + break; + } + j = copy_token(token1, &cptr); + } - /* read proportion */ - if (j != DIGIT) - { - error_msg - ("Expected a coefficient to relate surface to mineral or kinetic reaction.\n", - CONTINUE); - input_error++; - break; - } - (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); - comp_ptr->Set_phase_proportion(dummy); - /* real conc must be defined in tidy_model */ - conc = 1.0; - } - else - { - error_msg - ("Expected concentration of surface, mineral name, or kinetic reaction name.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - break; - } - /* - * Accumulate elements in elt_list - */ - count_elts = 0; - paren_count = 0; - std::string formula = token.c_str(); - cptr1 = formula.c_str(); - get_elts_in_species(&cptr1, conc); - /* - * save formula for adjusting number of exchange sites - */ - cptr1 = formula.c_str(); - int l; - std::string name; - get_token(&cptr1, name, &dummy, &l); - comp_ptr->Set_formula_z(dummy); - cxxNameDouble nd = elt_list_NameDouble(); - comp_ptr->Set_totals(nd); - /* - * Search for charge structure - */ - cptr1 = formula.c_str(); - get_elt(&cptr1, name, &l); - { - std::string::size_type pos = name.find('_'); - if (pos != std::string::npos) - { - name = name.substr(0, pos); - } - } - charge_ptr = temp_surface.Find_charge(name); - if (charge_ptr == NULL) - { - cxxSurfaceCharge temp_charge(this->phrq_io); - temp_charge.Set_name(name.c_str()); - if (comp_ptr->Get_phase_name().size() == 0 - && comp_ptr->Get_rate_name().size() == 0) - { - temp_charge.Set_specific_area(600.0); - temp_charge.Set_grams(0.0); - } - else - { - temp_charge.Set_specific_area(0.0); - temp_charge.Set_grams(1.0); - } - temp_surface.Get_surface_charges().push_back(temp_charge); - charge_ptr = temp_surface.Find_charge(name); - } - comp_ptr->Set_charge_name(name.c_str()); - /* - * Read surface area (m2/g) - */ - copy_token(token1, &cptr); - if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1) - { - charge_ptr->Set_specific_area(dummy); - } - else - { - break; - } - /* - * Read grams of solid (g) - */ - copy_token(token1, &cptr); - if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1) - { - charge_ptr->Set_grams(dummy); - } - /* read Dw */ - copy_token(token1, &cptr); - Utilities::str_tolower(token1); - if (strcmp(token1.c_str(), "dw") == 0) - { - int j = copy_token(token1, &cptr); - if (j != DIGIT) - { - error_msg - ("Expected surface diffusion coefficient (m2/s).\n", - CONTINUE); - input_error++; - break; - } - else - { - (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); - comp_ptr->Set_Dw(dummy); - if (dummy > 0) - { - temp_surface.Set_transport(true); - if (temp_surface.Get_related_rate() - || temp_surface.Get_related_phases()) - { - error_msg - ("Can`t transport surfaces related to phases or rates (yet).", - CONTINUE); - input_error++; - } - } - break; - } - } - } - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } + /* read proportion */ + if (j != DIGIT) { + error_msg("Expected a coefficient to relate surface to mineral or " + "kinetic reaction.\n", + CONTINUE); + input_error++; + break; + } + (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); + comp_ptr->Set_phase_proportion(dummy); + /* real conc must be defined in tidy_model */ + conc = 1.0; + } else { + error_msg("Expected concentration of surface, mineral name, or " + "kinetic reaction name.", + CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + break; + } + /* + * Accumulate elements in elt_list + */ + count_elts = 0; + paren_count = 0; + std::string formula = token.c_str(); + cptr1 = formula.c_str(); + get_elts_in_species(&cptr1, conc); + /* + * save formula for adjusting number of exchange sites + */ + cptr1 = formula.c_str(); + int l; + std::string name; + get_token(&cptr1, name, &dummy, &l); + comp_ptr->Set_formula_z(dummy); + cxxNameDouble nd = elt_list_NameDouble(); + comp_ptr->Set_totals(nd); + /* + * Search for charge structure + */ + cptr1 = formula.c_str(); + get_elt(&cptr1, name, &l); + { + std::string::size_type pos = name.find('_'); + if (pos != std::string::npos) { + name = name.substr(0, pos); + } + } + charge_ptr = temp_surface.Find_charge(name); + if (charge_ptr == NULL) { + cxxSurfaceCharge temp_charge(this->phrq_io); + temp_charge.Set_name(name.c_str()); + if (comp_ptr->Get_phase_name().size() == 0 && + comp_ptr->Get_rate_name().size() == 0) { + temp_charge.Set_specific_area(600.0); + temp_charge.Set_grams(0.0); + } else { + temp_charge.Set_specific_area(0.0); + temp_charge.Set_grams(1.0); + } + temp_surface.Get_surface_charges().push_back(temp_charge); + charge_ptr = temp_surface.Find_charge(name); + } + comp_ptr->Set_charge_name(name.c_str()); + /* + * Read surface area (m2/g) + */ + copy_token(token1, &cptr); + if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1) { + charge_ptr->Set_specific_area(dummy); + } else { + break; + } + /* + * Read grams of solid (g) + */ + copy_token(token1, &cptr); + if (sscanf(token1.c_str(), SCANFORMAT, &dummy) == 1) { + charge_ptr->Set_grams(dummy); + } + /* read Dw */ + copy_token(token1, &cptr); + Utilities::str_tolower(token1); + if (strcmp(token1.c_str(), "dw") == 0) { + int j = copy_token(token1, &cptr); + if (j != DIGIT) { + error_msg("Expected surface diffusion coefficient (m2/s).\n", + CONTINUE); + input_error++; + break; + } else { + (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); + comp_ptr->Set_Dw(dummy); + if (dummy > 0) { + temp_surface.Set_transport(true); + if (temp_surface.Get_related_rate() || + temp_surface.Get_related_phases()) { + error_msg("Can`t transport surfaces related to phases or rates " + "(yet).", + CONTINUE); + input_error++; + } + } + break; + } + } + } + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } - // Sort comps and charge - temp_surface.Sort_comps(); + // Sort comps and charge + temp_surface.Sort_comps(); - /* - * copy Dw > 0 to all comps with the same charge structure, check edl & dif for surface transport - */ - if (temp_surface.Get_transport()) - { - if (temp_surface.Get_type() <= cxxSurface::NO_EDL) - { - input_error++; - error_msg - ("Must use default Dzombak and Morel or -cd_music for surface transport.", - CONTINUE); - } - if (temp_surface.Get_dl_type() <= cxxSurface::NO_DL) - { - input_error++; - error_msg - ("Must use -donnan or -diffuse_layer for surface transport.", - CONTINUE); - } - for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) - { - comp_ptr = &(temp_surface.Get_surface_comps()[i]); - if (comp_ptr->Get_Dw() > 0) - { - std::string name = comp_ptr->Get_charge_name(); - for (size_t j = 0; j < temp_surface.Get_surface_comps().size(); j++) - { - cxxSurfaceComp *comp_ptr1 = &(temp_surface.Get_surface_comps()[j]); - std::string name1 = comp_ptr1->Get_charge_name(); - if (name == name1) - { - comp_ptr1->Set_Dw(comp_ptr->Get_Dw()); - } - } - } - } - } - /* - * Make sure surface area is defined - */ - if (temp_surface.Get_type() == cxxSurface::DDL || temp_surface.Get_type() == cxxSurface::CCM || temp_surface.Get_type() == cxxSurface::CD_MUSIC) - { - for (size_t i = 0; i < temp_surface.Get_surface_charges().size(); i++) - { - charge_ptr = &(temp_surface.Get_surface_charges()[i]); - if (charge_ptr->Get_grams() * - charge_ptr->Get_specific_area() <= 0) - { - error_string = sformatf( "Surface area not defined for %s.\n", - charge_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - } - } - /* - * Logical checks - */ - if (temp_surface.Get_type() == cxxSurface::UNKNOWN_DL) - { - error_string = sformatf( "Unknown surface type.\n"); - error_msg(error_string, CONTINUE); - input_error++; - } - else if (temp_surface.Get_type() == cxxSurface::NO_EDL) - { - if (temp_surface.Get_dl_type() != cxxSurface::NO_DL) - { - error_string = sformatf( - "No electrostatic term calculations do not allow calculation of the diffuse layer composition.\n"); - warning_msg(error_string); - temp_surface.Set_dl_type(cxxSurface::NO_DL); - } - } - else if (temp_surface.Get_type() == cxxSurface::DDL || temp_surface.Get_type() == cxxSurface::CCM) - { - /* all values of dl_type are valid */ - } - else if (temp_surface.Get_type() == cxxSurface::CD_MUSIC) - { - if (temp_surface.Get_dl_type() == cxxSurface::BORKOVEK_DL) - { - error_string = sformatf( - "Borkovec and Westall diffuse layer calculation is not allowed with a CD_MUSIC surface.\n\tUsing Donnan diffuse layer calculation."); - warning_msg(error_string); - temp_surface.Set_dl_type(cxxSurface::DONNAN_DL); - } - if (temp_surface.Get_debye_lengths() > 0) - { - error_msg - ("Variable DDL thickness is not permitted in CD_MUSIC. Fix DDL thickness\n\tfor example (default value): -donnan 1e-8", - CONTINUE); - input_error++; - } - } - temp_surface.Sort_comps(); - Rxn_surface_map[n_user] = temp_surface; - Rxn_new_surface.insert(n_user); - return (return_value); + /* + * copy Dw > 0 to all comps with the same charge structure, check edl & dif + * for surface transport + */ + if (temp_surface.Get_transport()) { + if (temp_surface.Get_type() <= cxxSurface::NO_EDL) { + input_error++; + error_msg("Must use default Dzombak and Morel or -cd_music for surface " + "transport.", + CONTINUE); + } + if (temp_surface.Get_dl_type() <= cxxSurface::NO_DL) { + input_error++; + error_msg("Must use -donnan or -diffuse_layer for surface transport.", + CONTINUE); + } + for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) { + comp_ptr = &(temp_surface.Get_surface_comps()[i]); + if (comp_ptr->Get_Dw() > 0) { + std::string name = comp_ptr->Get_charge_name(); + for (size_t j = 0; j < temp_surface.Get_surface_comps().size(); j++) { + cxxSurfaceComp *comp_ptr1 = &(temp_surface.Get_surface_comps()[j]); + std::string name1 = comp_ptr1->Get_charge_name(); + if (name == name1) { + comp_ptr1->Set_Dw(comp_ptr->Get_Dw()); + } + } + } + } + } + /* + * Make sure surface area is defined + */ + if (temp_surface.Get_type() == cxxSurface::DDL || + temp_surface.Get_type() == cxxSurface::CCM || + temp_surface.Get_type() == cxxSurface::CD_MUSIC) { + for (size_t i = 0; i < temp_surface.Get_surface_charges().size(); i++) { + charge_ptr = &(temp_surface.Get_surface_charges()[i]); + if (charge_ptr->Get_grams() * charge_ptr->Get_specific_area() <= 0) { + error_string = sformatf("Surface area not defined for %s.\n", + charge_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + } + } + /* + * Logical checks + */ + if (temp_surface.Get_type() == cxxSurface::UNKNOWN_DL) { + error_string = sformatf("Unknown surface type.\n"); + error_msg(error_string, CONTINUE); + input_error++; + } else if (temp_surface.Get_type() == cxxSurface::NO_EDL) { + if (temp_surface.Get_dl_type() != cxxSurface::NO_DL) { + error_string = + sformatf("No electrostatic term calculations do not allow " + "calculation of the diffuse layer composition.\n"); + warning_msg(error_string); + temp_surface.Set_dl_type(cxxSurface::NO_DL); + } + } else if (temp_surface.Get_type() == cxxSurface::DDL || + temp_surface.Get_type() == cxxSurface::CCM) { + /* all values of dl_type are valid */ + } else if (temp_surface.Get_type() == cxxSurface::CD_MUSIC) { + if (temp_surface.Get_dl_type() == cxxSurface::BORKOVEK_DL) { + error_string = sformatf( + "Borkovec and Westall diffuse layer calculation is not allowed with " + "a CD_MUSIC surface.\n\tUsing Donnan diffuse layer calculation."); + warning_msg(error_string); + temp_surface.Set_dl_type(cxxSurface::DONNAN_DL); + } + if (temp_surface.Get_debye_lengths() > 0) { + error_msg("Variable DDL thickness is not permitted in CD_MUSIC. Fix DDL " + "thickness\n\tfor example (default value): -donnan 1e-8", + CONTINUE); + input_error++; + } + } + temp_surface.Sort_comps(); + Rxn_surface_map[n_user] = temp_surface; + Rxn_new_surface.insert(n_user); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_surface_master_species(void) +int Phreeqc::read_surface_master_species(void) /* ---------------------------------------------------------------------- */ { - /* - * Reads master species data from data file or input file - */ - int l, return_value; - const char* cptr, *cptr1; - LDBLE l_z; - class species *s_ptr; - char token[MAX_LENGTH], token1[MAX_LENGTH]; - int opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "capacitance", /* 0 */ - "cd_music_capacitance" /* 1 */ - }; - int count_opt_list = 0; - opt_save = OPTION_DEFAULT; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in SURFACE_MASTER_SPECIES keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case OPTION_DEFAULT: - /* - * Get "element" name with valence, allocate space, store - */ - cptr = line; - /* - * Get element name and save pointer to character string - */ - if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[') - { - parse_error++; - error_msg("Reading element for master species.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } - replace("(+", "(", token); - /* - * Delete master if it exists - */ - master_delete(token); - /* - * Save values in master and species structure for surface sites - */ - size_t count_master = master.size(); - master.resize(count_master + 1); - master[count_master] = master_alloc(); - master[count_master]->type = SURF; - master[count_master]->elt = element_store(token); - if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[') - { - parse_error++; - error_msg("Reading surface master species name.", CONTINUE); - error_msg(line_save, CONTINUE); - continue; - } - s_ptr = s_search(token); - if (s_ptr != NULL) - { - master[count_master]->s = s_ptr; - } - else - { - cptr1 = token; - std::string token1; - get_token(&cptr1, token1, &l_z, &l); - master[count_master]->s = s_store(token1.c_str(), l_z, FALSE); - } - master[count_master]->primary = TRUE; - Utilities::strcpy_safe(token, MAX_LENGTH, master[count_master]->elt->name); - count_master++; - /* - * Save values in master and species structure for surface psi - */ - Utilities::strcpy_safe(token1, MAX_LENGTH, token); - replace("_", " ", token1); - cptr1 = token1; - copy_token(token, &cptr1, &l); - Utilities::strcat_safe(token, MAX_LENGTH, "_psi"); - add_psi_master_species(token); - opt_save = OPTION_DEFAULT; - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + /* + * Reads master species data from data file or input file + */ + int l, return_value; + const char *cptr, *cptr1; + LDBLE l_z; + class species *s_ptr; + char token[MAX_LENGTH], token1[MAX_LENGTH]; + int opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "capacitance", /* 0 */ + "cd_music_capacitance" /* 1 */ + }; + int count_opt_list = 0; + opt_save = OPTION_DEFAULT; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in SURFACE_MASTER_SPECIES keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case OPTION_DEFAULT: + /* + * Get "element" name with valence, allocate space, store + */ + cptr = line; + /* + * Get element name and save pointer to character string + */ + if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[') { + parse_error++; + error_msg("Reading element for master species.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } + replace("(+", "(", token); + /* + * Delete master if it exists + */ + master_delete(token); + /* + * Save values in master and species structure for surface sites + */ + size_t count_master = master.size(); + master.resize(count_master + 1); + master[count_master] = master_alloc(); + master[count_master]->type = SURF; + master[count_master]->elt = element_store(token); + if (copy_token(token, &cptr, &l) != UPPER && token[0] != '[') { + parse_error++; + error_msg("Reading surface master species name.", CONTINUE); + error_msg(line_save, CONTINUE); + continue; + } + s_ptr = s_search(token); + if (s_ptr != NULL) { + master[count_master]->s = s_ptr; + } else { + cptr1 = token; + std::string token1; + get_token(&cptr1, token1, &l_z, &l); + master[count_master]->s = s_store(token1.c_str(), l_z, FALSE); + } + master[count_master]->primary = TRUE; + Utilities::strcpy_safe(token, MAX_LENGTH, + master[count_master]->elt->name); + count_master++; + /* + * Save values in master and species structure for surface psi + */ + Utilities::strcpy_safe(token1, MAX_LENGTH, token); + replace("_", " ", token1); + cptr1 = token1; + copy_token(token, &cptr1, &l); + Utilities::strcat_safe(token, MAX_LENGTH, "_psi"); + add_psi_master_species(token); + opt_save = OPTION_DEFAULT; + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_psi_master_species(char *token) +int Phreeqc::add_psi_master_species(char *token) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - class master *master_ptr; - const char* cptr; - char token1[MAX_LENGTH] = ""; - int i, n, plane; - Utilities::strcpy_safe(token1, MAX_LENGTH, token); - for (plane = SURF_PSI; plane <= SURF_PSI2; plane++) - { - strcpy(token, token1); - switch (plane) - { - case SURF_PSI: - break; - case SURF_PSI1: - strcat(token, "b"); - break; - case SURF_PSI2: - strcat(token, "d"); - break; - } - master_ptr = master_search(token, &n); - if (master_ptr == NULL) - { - size_t count_master = master.size(); - master.resize(count_master + 1); - master[count_master] = master_alloc(); - master[count_master]->type = plane; - master[count_master]->elt = element_store(token); - s_ptr = s_search(token); - if (s_ptr != NULL) - { - master[count_master]->s = s_ptr; - } - else - { - master[count_master]->s = s_store(token, 0.0, FALSE); - } - count_elts = 0; - paren_count = 0; - cptr = token; - get_elts_in_species(&cptr, 1.0); - master[count_master]->s->next_elt = elt_list_vsave(); - master[count_master]->s->type = plane; - master[count_master]->primary = TRUE; + class species *s_ptr; + class master *master_ptr; + const char *cptr; + char token1[MAX_LENGTH] = ""; + int i, n, plane; + Utilities::strcpy_safe(token1, MAX_LENGTH, token); + for (plane = SURF_PSI; plane <= SURF_PSI2; plane++) { + strcpy(token, token1); + switch (plane) { + case SURF_PSI: + break; + case SURF_PSI1: + strcat(token, "b"); + break; + case SURF_PSI2: + strcat(token, "d"); + break; + } + master_ptr = master_search(token, &n); + if (master_ptr == NULL) { + size_t count_master = master.size(); + master.resize(count_master + 1); + master[count_master] = master_alloc(); + master[count_master]->type = plane; + master[count_master]->elt = element_store(token); + s_ptr = s_search(token); + if (s_ptr != NULL) { + master[count_master]->s = s_ptr; + } else { + master[count_master]->s = s_store(token, 0.0, FALSE); + } + count_elts = 0; + paren_count = 0; + cptr = token; + get_elts_in_species(&cptr, 1.0); + master[count_master]->s->next_elt = elt_list_vsave(); + master[count_master]->s->type = plane; + master[count_master]->primary = TRUE; - master[count_master]->s->rxn.token.resize(3); - /* - * Define reaction for psi - */ - for (i = 0; i < MAX_LOG_K_INDICES; i++) - { - master[count_master]->s->rxn.logk[i] = 0.0; - } - master[count_master]->s->rxn.token[0].s = - master[count_master]->s; - master[count_master]->s->rxn.token[0].coef = -1.0; - master[count_master]->s->rxn.token[1].s = - master[count_master]->s; - master[count_master]->s->rxn.token[1].coef = 1.0; - master[count_master]->s->rxn.token[2].s = NULL; - count_master++; - } - } - return (OK); + master[count_master]->s->rxn.token.resize(3); + /* + * Define reaction for psi + */ + for (i = 0; i < MAX_LOG_K_INDICES; i++) { + master[count_master]->s->rxn.logk[i] = 0.0; + } + master[count_master]->s->rxn.token[0].s = master[count_master]->s; + master[count_master]->s->rxn.token[0].coef = -1.0; + master[count_master]->s->rxn.token[1].s = master[count_master]->s; + master[count_master]->s->rxn.token[1].coef = 1.0; + master[count_master]->s->rxn.token[2].s = NULL; + count_master++; + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_title(void) +int Phreeqc::read_title(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads title for simulation - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - const char* cptr, *cptr1; - int l; - int return_value; - char token[MAX_LENGTH]; -/* - * Read anything after keyword - */ - cptr = line; - copy_token(token, &cptr, &l); - cptr1 = cptr; - title_x.clear(); - if (copy_token(token, &cptr, &l) != EMPTY) - { - title_x = cptr1; - } + /* + * Reads title for simulation + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + const char *cptr, *cptr1; + int l; + int return_value; + char token[MAX_LENGTH]; + /* + * Read anything after keyword + */ + cptr = line; + copy_token(token, &cptr, &l); + cptr1 = cptr; + title_x.clear(); + if (copy_token(token, &cptr, &l) != EMPTY) { + title_x = cptr1; + } -/* - * Read additonal lines - */ - for (;;) - { - return_value = check_line("title", TRUE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - if (return_value == EOF || return_value == KEYWORD) - break; -/* - * append line to title_x - */ - if (title_x.size() > 0) - { - title_x.append("\n"); - } - title_x.append(line); - } - last_title_x = title_x; - return (return_value); + /* + * Read additional lines + */ + for (;;) { + return_value = check_line("title", TRUE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + if (return_value == EOF || return_value == KEYWORD) + break; + /* + * append line to title_x + */ + if (title_x.size() > 0) { + title_x.append("\n"); + } + title_x.append(line); + } + last_title_x = title_x; + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_advection(void) +int Phreeqc::read_advection(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads advection information - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ -/* - * Read advection parameters: - * number of cells; - * number of shifts; - */ - std::vector punch_temp, print_temp; - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "cells", /* 0 */ - "shifts", /* 1 */ - "print", /* 2 */ - "selected_output", /* 3 */ - "punch", /* 4 */ - "print_cells", /* 5 */ - "selected_cells", /* 6 */ - "time_step", /* 7 */ - "timest", /* 8 */ - "output", /* 9 */ - "output_frequency", /* 10 */ - "selected_output_frequency", /* 11 */ - "punch_frequency", /* 12 */ - "print_frequency", /* 13 */ - "punch_cells", /* 14 */ - "initial_time", /* 15 */ - "warning", /* 16 */ - "warnings" /* 17 */ - }; - int count_opt_list = 18; -/* - * Set use data - */ - use.Set_advect_in(true); - count_ad_cells = 0; - count_ad_shifts = 0; - print_ad_modulus = 1; - punch_ad_modulus = 1; -/* - * Read lines - */ - opt_save = OPTION_DEFAULT; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in ADVECTION keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* cells */ - (void)sscanf(next_char, "%d", &count_ad_cells); - opt_save = OPTION_DEFAULT; - break; - case 1: /* shifts */ - (void)sscanf(next_char, "%d", &count_ad_shifts); - opt_save = OPTION_DEFAULT; - break; - case 2: /* print */ - case 5: /* print_cells */ - { - (void)read_list_ints_range(&next_char, false, print_temp); - opt_save = 2; - } - break; - case 3: /* selected_output */ - case 11: /* selected_output_frequency */ - case 12: /* punch_frequency */ - (void)sscanf(next_char, "%d", &punch_ad_modulus); - opt_save = OPTION_DEFAULT; - if (punch_ad_modulus <= 0) - { - error_string = sformatf( - "Punch frequency must be greater than 0. Frequency set to 1000."); - warning_msg(error_string); - punch_ad_modulus = 1000; - } - break; - case 4: /* punch */ - case 14: /* punch_cells */ - case 6: /* selected_cells */ - { - (void) read_list_ints_range(&next_char, false, punch_temp); - opt_save = 4; - break; - } - case 7: /* time_step */ - case 8: /* timest */ - (void)sscanf(next_char, SCANFORMAT, &advection_kin_time); - { - std::string token; - int j = copy_token(token, &next_char); - j = copy_token(token, &next_char); - if (j == UPPER || j == LOWER) - { - advection_kin_time = Utilities::convert_time(advection_kin_time, token, "s"); - } - } - advection_kin_time_defined = TRUE; - opt_save = OPTION_DEFAULT; - break; - case 9: /* output */ - case 10: /* output_frequency */ - case 13: /* print_frequency */ - (void)sscanf(next_char, "%d", &print_ad_modulus); - opt_save = OPTION_DEFAULT; - if (print_ad_modulus <= 0) - { - error_string = sformatf( - "Print frequency must be greater than 0. Frequency set to 1000."); - warning_msg(error_string); - print_ad_modulus = 1000; - } - break; - case 15: /* initial_time */ - char token[MAX_LENGTH]; - int j; - if (copy_token(token, &next_char, &j) == DIGIT) - (void)sscanf(token, SCANFORMAT, &initial_total_time); - { - std::string stdtoken; - j = copy_token(stdtoken, &next_char); - if (j == UPPER || j == LOWER) - { - initial_total_time = Utilities::convert_time(initial_total_time, stdtoken, "s"); - } - } - opt_save = OPTION_DEFAULT; - break; - case 16: /* warning */ - case 17: /* warnings */ - advection_warnings = get_true_false(next_char, TRUE); - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } -/* - * Fill in data for punch - */ - advection_punch.resize(count_ad_cells + 1); - if (punch_temp.size() != 0) - { - for (size_t i = 0; i < count_ad_cells; i++) - advection_punch[i] = FALSE; - for (size_t i = 0; i < punch_temp.size(); i++) - { - if (punch_temp[i] > count_ad_cells || punch_temp[i] < 1) - { - error_string = sformatf( - "Cell number for punch is out of range, %d. Request ignored.", - punch_temp[i]); - warning_msg(error_string); - } - else - { - advection_punch[punch_temp[i] - 1] = TRUE; - } - } - } - else - { - for (size_t i = 0; i < count_ad_cells; i++) - advection_punch[i] = TRUE; - } - punch_temp.clear(); -/* - * Fill in data for print - */ - advection_print.resize(count_ad_cells + 1); - if (print_temp.size() != 0) - { - for (size_t i = 0; i < count_ad_cells; i++) - advection_print[i] = FALSE; - for (size_t i = 0; i < print_temp.size(); i++) - { - if (print_temp[i] > count_ad_cells || print_temp[i] < 1) - { - error_string = sformatf( - "Cell number for print is out of range, %d. Request ignored.", - print_temp[i]); - warning_msg(error_string); - } - else - { - advection_print[print_temp[i] - 1] = TRUE; - } - } - } - else - { - for (size_t i = 0; i < count_ad_cells; i++) - advection_print[i] = TRUE; - } - print_temp.clear(); - return (return_value); + /* + * Reads advection information + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + /* + * Read advection parameters: + * number of cells; + * number of shifts; + */ + std::vector punch_temp, print_temp; + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "cells", /* 0 */ + "shifts", /* 1 */ + "print", /* 2 */ + "selected_output", /* 3 */ + "punch", /* 4 */ + "print_cells", /* 5 */ + "selected_cells", /* 6 */ + "time_step", /* 7 */ + "timest", /* 8 */ + "output", /* 9 */ + "output_frequency", /* 10 */ + "selected_output_frequency", /* 11 */ + "punch_frequency", /* 12 */ + "print_frequency", /* 13 */ + "punch_cells", /* 14 */ + "initial_time", /* 15 */ + "warning", /* 16 */ + "warnings" /* 17 */ + }; + int count_opt_list = 18; + /* + * Set use data + */ + use.Set_advect_in(true); + count_ad_cells = 0; + count_ad_shifts = 0; + print_ad_modulus = 1; + punch_ad_modulus = 1; + /* + * Read lines + */ + opt_save = OPTION_DEFAULT; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in ADVECTION keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* cells */ + (void)sscanf(next_char, "%d", &count_ad_cells); + opt_save = OPTION_DEFAULT; + break; + case 1: /* shifts */ + (void)sscanf(next_char, "%d", &count_ad_shifts); + opt_save = OPTION_DEFAULT; + break; + case 2: /* print */ + case 5: /* print_cells */ + { + (void)read_list_ints_range(&next_char, false, print_temp); + opt_save = 2; + } break; + case 3: /* selected_output */ + case 11: /* selected_output_frequency */ + case 12: /* punch_frequency */ + (void)sscanf(next_char, "%d", &punch_ad_modulus); + opt_save = OPTION_DEFAULT; + if (punch_ad_modulus <= 0) { + error_string = sformatf( + "Punch frequency must be greater than 0. Frequency set to 1000."); + warning_msg(error_string); + punch_ad_modulus = 1000; + } + break; + case 4: /* punch */ + case 14: /* punch_cells */ + case 6: /* selected_cells */ + { + (void)read_list_ints_range(&next_char, false, punch_temp); + opt_save = 4; + break; + } + case 7: /* time_step */ + case 8: /* timest */ + (void)sscanf(next_char, SCANFORMAT, &advection_kin_time); + { + std::string token; + int j = copy_token(token, &next_char); + j = copy_token(token, &next_char); + if (j == UPPER || j == LOWER) { + advection_kin_time = + Utilities::convert_time(advection_kin_time, token, "s"); + } + } + advection_kin_time_defined = TRUE; + opt_save = OPTION_DEFAULT; + break; + case 9: /* output */ + case 10: /* output_frequency */ + case 13: /* print_frequency */ + (void)sscanf(next_char, "%d", &print_ad_modulus); + opt_save = OPTION_DEFAULT; + if (print_ad_modulus <= 0) { + error_string = sformatf( + "Print frequency must be greater than 0. Frequency set to 1000."); + warning_msg(error_string); + print_ad_modulus = 1000; + } + break; + case 15: /* initial_time */ + char token[MAX_LENGTH]; + int j; + if (copy_token(token, &next_char, &j) == DIGIT) + (void)sscanf(token, SCANFORMAT, &initial_total_time); + { + std::string stdtoken; + j = copy_token(stdtoken, &next_char); + if (j == UPPER || j == LOWER) { + initial_total_time = + Utilities::convert_time(initial_total_time, stdtoken, "s"); + } + } + opt_save = OPTION_DEFAULT; + break; + case 16: /* warning */ + case 17: /* warnings */ + advection_warnings = get_true_false(next_char, TRUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + /* + * Fill in data for punch + */ + advection_punch.resize(count_ad_cells + 1); + if (punch_temp.size() != 0) { + for (size_t i = 0; i < count_ad_cells; i++) + advection_punch[i] = FALSE; + for (size_t i = 0; i < punch_temp.size(); i++) { + if (punch_temp[i] > count_ad_cells || punch_temp[i] < 1) { + error_string = sformatf( + "Cell number for punch is out of range, %d. Request ignored.", + punch_temp[i]); + warning_msg(error_string); + } else { + advection_punch[punch_temp[i] - 1] = TRUE; + } + } + } else { + for (size_t i = 0; i < count_ad_cells; i++) + advection_punch[i] = TRUE; + } + punch_temp.clear(); + /* + * Fill in data for print + */ + advection_print.resize(count_ad_cells + 1); + if (print_temp.size() != 0) { + for (size_t i = 0; i < count_ad_cells; i++) + advection_print[i] = FALSE; + for (size_t i = 0; i < print_temp.size(); i++) { + if (print_temp[i] > count_ad_cells || print_temp[i] < 1) { + error_string = sformatf( + "Cell number for print is out of range, %d. Request ignored.", + print_temp[i]); + warning_msg(error_string); + } else { + advection_print[print_temp[i] - 1] = TRUE; + } + } + } else { + for (size_t i = 0; i < count_ad_cells; i++) + advection_print[i] = TRUE; + } + print_temp.clear(); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_debug(void) +int Phreeqc::read_debug(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads knobs and debugging info - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int return_value, opt; - const char* next_char; - const char *opt_list[] = { - "iterations", /* 0 */ - "tolerance", /* 1 */ - "step_size", /* 2 */ - "pe_step_size", /* 3 */ - "scale_pure_phases", /* 4 */ - "diagonal_scale", /* 5 */ - "debug_model", /* 6 */ - "debug_prep", /* 7 */ - "debug_set", /* 8 */ - "debug_inverse", /* 9 */ - "logfile", /* 10 */ - "log_file", /* 11 */ - "debug_diffuse_layer", /* 12 */ - "delay_mass_water", /* 13 */ - "convergence_tolerance", /* 14 */ - "numerical_derivatives", /* 15 */ - "tries", /* 16 */ - "try", /* 17 */ - "numerical_fixed_volume", /* 18 */ - "force_numerical_fixed_volume", /* 19 */ - "equi_delay", /* 20 */ - "minimum_total", /* 21 */ - "min_total", /* 22 */ - "debug_mass_action", /* 23 */ - "debug_mass_balance" /* 24 */ - }; - int count_opt_list = 25; -/* - * Read parameters: - * ineq_tol; - * step_size; - * pe_step_size; - * pp_scale; - * diagonal_scale; - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in KNOBS keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* iterations */ - (void)sscanf(next_char, "%d", &itmax); - break; - case 1: /* tolerance */ - (void)sscanf(next_char, SCANFORMAT, &ineq_tol); - break; - case 2: /* step_size */ - (void)sscanf(next_char, SCANFORMAT, &step_size); - break; - case 3: /* pe_step_size */ - (void)sscanf(next_char, SCANFORMAT, &pe_step_size); - break; - case 4: /* pp_scale */ - (void)sscanf(next_char, SCANFORMAT, &pp_scale); - break; - case 5: /* diagonal_scale */ - diagonal_scale = get_true_false(next_char, TRUE); - break; - case 6: /* debug_model */ - debug_model = get_true_false(next_char, TRUE); - break; - case 7: /* debug_prep */ - debug_prep = get_true_false(next_char, TRUE); - break; - case 8: /* debug_set */ - debug_set = get_true_false(next_char, TRUE); - break; - case 9: /* debug_inverse */ - debug_inverse = get_true_false(next_char, TRUE); - break; - case 10: /* logfile */ - case 11: /* log_file */ - pr.logfile = get_true_false(next_char, TRUE); - if (phast == TRUE) - { - pr.logfile = FALSE; - warning_msg("PHREEQC log file is disabled in PHAST"); - } - phrq_io->Set_log_on(pr.logfile == TRUE); - break; - case 12: /* debug_diffuse_layer */ - debug_diffuse_layer = get_true_false(next_char, TRUE); - break; - case 13: /* delay_mass_water */ - delay_mass_water = get_true_false(next_char, TRUE); - break; - case 14: /* convergence_tolerance */ - { - LDBLE ct; - (void)sscanf(next_char, SCANFORMAT, &ct); - convergence_tolerance = ct; - } - break; - case 15: /* numerical_derivatives */ - numerical_deriv = get_true_false(next_char, TRUE); - break; - case 16: /* tries */ - case 17: /* try */ - (void)sscanf(next_char, "%d", &max_tries); - break; - case 18: /* debug_inverse */ - numerical_fixed_volume = (get_true_false(next_char, TRUE) == TRUE); - break; - case 19: /* debug_inverse */ - force_numerical_fixed_volume = (get_true_false(next_char, TRUE) == TRUE); - break; - case 20: /* equi_delay */ - (void)sscanf(next_char, "%d", &equi_delay); - break; - case 21: /* minimum_total */ - case 22: /* min_total */ - (void)sscanf(next_char, SCANFORMAT, &MIN_TOTAL); - MIN_TOTAL_SS = MIN_TOTAL/100; - MIN_RELATED_SURFACE = MIN_TOTAL*100; - break; - case 23: /* debug_mass_action */ - debug_mass_action = get_true_false(next_char, TRUE); - break; - case 24: /* debug_mass_balance */ - debug_mass_balance = get_true_false(next_char, TRUE); - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + /* + * Reads knobs and debugging info + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "iterations", /* 0 */ + "tolerance", /* 1 */ + "step_size", /* 2 */ + "pe_step_size", /* 3 */ + "scale_pure_phases", /* 4 */ + "diagonal_scale", /* 5 */ + "debug_model", /* 6 */ + "debug_prep", /* 7 */ + "debug_set", /* 8 */ + "debug_inverse", /* 9 */ + "logfile", /* 10 */ + "log_file", /* 11 */ + "debug_diffuse_layer", /* 12 */ + "delay_mass_water", /* 13 */ + "convergence_tolerance", /* 14 */ + "numerical_derivatives", /* 15 */ + "tries", /* 16 */ + "try", /* 17 */ + "numerical_fixed_volume", /* 18 */ + "force_numerical_fixed_volume", /* 19 */ + "equi_delay", /* 20 */ + "minimum_total", /* 21 */ + "min_total", /* 22 */ + "debug_mass_action", /* 23 */ + "debug_mass_balance" /* 24 */ + }; + int count_opt_list = 25; + /* + * Read parameters: + * ineq_tol; + * step_size; + * pe_step_size; + * pp_scale; + * diagonal_scale; + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in KNOBS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* iterations */ + (void)sscanf(next_char, "%d", &itmax); + break; + case 1: /* tolerance */ + (void)sscanf(next_char, SCANFORMAT, &ineq_tol); + break; + case 2: /* step_size */ + (void)sscanf(next_char, SCANFORMAT, &step_size); + break; + case 3: /* pe_step_size */ + (void)sscanf(next_char, SCANFORMAT, &pe_step_size); + break; + case 4: /* pp_scale */ + (void)sscanf(next_char, SCANFORMAT, &pp_scale); + break; + case 5: /* diagonal_scale */ + diagonal_scale = get_true_false(next_char, TRUE); + break; + case 6: /* debug_model */ + debug_model = get_true_false(next_char, TRUE); + break; + case 7: /* debug_prep */ + debug_prep = get_true_false(next_char, TRUE); + break; + case 8: /* debug_set */ + debug_set = get_true_false(next_char, TRUE); + break; + case 9: /* debug_inverse */ + debug_inverse = get_true_false(next_char, TRUE); + break; + case 10: /* logfile */ + case 11: /* log_file */ + pr.logfile = get_true_false(next_char, TRUE); + if (phast == TRUE) { + pr.logfile = FALSE; + warning_msg("PHREEQC log file is disabled in PHAST"); + } + phrq_io->Set_log_on(pr.logfile == TRUE); + break; + case 12: /* debug_diffuse_layer */ + debug_diffuse_layer = get_true_false(next_char, TRUE); + break; + case 13: /* delay_mass_water */ + delay_mass_water = get_true_false(next_char, TRUE); + break; + case 14: /* convergence_tolerance */ + { + LDBLE ct; + (void)sscanf(next_char, SCANFORMAT, &ct); + convergence_tolerance = ct; + } break; + case 15: /* numerical_derivatives */ + numerical_deriv = get_true_false(next_char, TRUE); + break; + case 16: /* tries */ + case 17: /* try */ + (void)sscanf(next_char, "%d", &max_tries); + break; + case 18: /* debug_inverse */ + numerical_fixed_volume = (get_true_false(next_char, TRUE) == TRUE); + break; + case 19: /* debug_inverse */ + force_numerical_fixed_volume = (get_true_false(next_char, TRUE) == TRUE); + break; + case 20: /* equi_delay */ + (void)sscanf(next_char, "%d", &equi_delay); + break; + case 21: /* minimum_total */ + case 22: /* min_total */ + (void)sscanf(next_char, SCANFORMAT, &MIN_TOTAL); + MIN_TOTAL_SS = MIN_TOTAL / 100; + MIN_RELATED_SURFACE = MIN_TOTAL * 100; + break; + case 23: /* debug_mass_action */ + debug_mass_action = get_true_false(next_char, TRUE); + break; + case 24: /* debug_mass_balance */ + debug_mass_balance = get_true_false(next_char, TRUE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_print(void) +int Phreeqc::read_print(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads printing info - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int return_value, opt, l; - const char* next_char; - char token[MAX_LENGTH]; - LDBLE num; - const char *opt_list[] = { - "reset", /* 0 */ - "gas_phase", /* 1 */ - "pure_phase", /* 2 */ - "surface", /* 3 */ - "exchange", /* 4 */ - "totals", /* 5 */ - "eh", /* 6 */ - "species", /* 7 */ - "saturation_indices", /* 8 */ - "si", /* 9 same a 8 */ - "reaction", /* 10 irrev, not used, pr.use */ - "mix", /* 11 */ - "use", /* 12 */ - "selected_output", /* 13 */ - "equilibrium_phases", /* 14 same as 2 */ - "equilibria", /* 15 same as 2 */ - "equilibrium", /* 16 same as 2 */ - "pure", /* 17 same as 2 */ - "other", /* 18 same as 12 */ - "status", /* 19 */ - "inverse", /* 20 */ - "kinetics", /* 21 */ - "dump", /* 22 */ - "user_print", /* 23 */ - "user_pr", /* 24 */ - "solid_solution", /* 25 */ - "solid_solutions", /* 26 */ - "inverse_modeling", /* 27 */ - "headings", /* 28 */ - "heading", /* 29 */ - "user_graph", /* 30 */ - "echo_input", /* 31 */ - "warning", /* 32 */ - "warnings", /* 33 */ - "initial_isotopes", /* 34 */ - "isotope_ratios", /* 35 */ - "isotope_alphas", /* 36 */ - "censor_species", /* 37 */ - "alkalinity", /* 38 */ - "equilibrium_phase", /* 39 */ - "high_precision" /* 40 */ - }; + /* + * Reads printing info + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int return_value, opt, l; + const char *next_char; + char token[MAX_LENGTH]; + LDBLE num; + const char *opt_list[] = { + "reset", /* 0 */ + "gas_phase", /* 1 */ + "pure_phase", /* 2 */ + "surface", /* 3 */ + "exchange", /* 4 */ + "totals", /* 5 */ + "eh", /* 6 */ + "species", /* 7 */ + "saturation_indices", /* 8 */ + "si", /* 9 same a 8 */ + "reaction", /* 10 irrev, not used, pr.use */ + "mix", /* 11 */ + "use", /* 12 */ + "selected_output", /* 13 */ + "equilibrium_phases", /* 14 same as 2 */ + "equilibria", /* 15 same as 2 */ + "equilibrium", /* 16 same as 2 */ + "pure", /* 17 same as 2 */ + "other", /* 18 same as 12 */ + "status", /* 19 */ + "inverse", /* 20 */ + "kinetics", /* 21 */ + "dump", /* 22 */ + "user_print", /* 23 */ + "user_pr", /* 24 */ + "solid_solution", /* 25 */ + "solid_solutions", /* 26 */ + "inverse_modeling", /* 27 */ + "headings", /* 28 */ + "heading", /* 29 */ + "user_graph", /* 30 */ + "echo_input", /* 31 */ + "warning", /* 32 */ + "warnings", /* 33 */ + "initial_isotopes", /* 34 */ + "isotope_ratios", /* 35 */ + "isotope_alphas", /* 36 */ + "censor_species", /* 37 */ + "alkalinity", /* 38 */ + "equilibrium_phase", /* 39 */ + "high_precision" /* 40 */ + }; - int count_opt_list = 41; - int value; -/* - * Read flags: - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in PRINT keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* reset */ - value = get_true_false(next_char, TRUE); - pr.kinetics = value; - pr.gas_phase = value; - pr.pp_assemblage = value; - pr.surface = value; - pr.exchange = value; - pr.totals = value; - pr.eh = value; - pr.species = value; - pr.saturation_indices = value; - pr.irrev = value; - pr.mix = value; - pr.reaction = value; - pr.use = value; - pr.inverse = value; - pr.user_print = value; - pr.ss_assemblage = value; - pr.headings = value; - pr.initial_isotopes = value; - pr.isotope_ratios = value; - pr.isotope_alphas = value; - pr.echo_input = value; - break; - case 1: /* gas_phase */ - pr.gas_phase = get_true_false(next_char, TRUE); - break; - case 2: /* pure_phase */ - case 14: /* equilibrium_phases */ - case 15: /* equilibria */ - case 16: /* equilibrium */ - case 17: /* pure */ - case 39: /* equilibrium_phase */ - pr.pp_assemblage = get_true_false(next_char, TRUE); - break; - case 3: /* surface */ - pr.surface = get_true_false(next_char, TRUE); - break; - case 4: /* exchange */ - pr.exchange = get_true_false(next_char, TRUE); - break; - case 5: /* totals */ - pr.totals = get_true_false(next_char, TRUE); - break; - case 6: /* eh */ - pr.eh = get_true_false(next_char, TRUE); - break; - case 7: /* species */ - pr.species = get_true_false(next_char, TRUE); - break; - case 8: - case 9: /* saturation_indices */ - pr.saturation_indices = get_true_false(next_char, TRUE); - break; - case 10: /* reaction, not used, pr.use controls */ - pr.irrev = get_true_false(next_char, TRUE); - break; - case 11: /* mix, not used, pr.use controls */ - pr.mix = get_true_false(next_char, TRUE); - break; - case 12: /* use */ - case 18: /* other */ - pr.use = get_true_false(next_char, TRUE); - break; - case 13: /* selected_output */ - pr.punch = get_true_false(next_char, TRUE); - phrq_io->Set_punch_on(pr.punch == TRUE); - break; - case 19: /* status */ - { - int j; - pr.status = get_true_false(next_char, TRUE); - j = copy_token(token, &next_char, &l); - if (j == UPPER || j == LOWER) - { - j = copy_token(token, &next_char, &l); - } - if (j == DIGIT) - { - const char * tptr = token; - get_num(&tptr, &num); - num = floor(num); - if (num < 0.0) num = 0.0; - //status_interval = (int) floor(num); - status_interval = (clock_t) num; - } - } - //if (status_interval < 0) - // status_interval = 0; - break; - case 20: /* inverse */ - case 27: /* inverse_modeling */ - pr.inverse = get_true_false(next_char, TRUE); - break; - case 21: /* kinetics */ - pr.kinetics = get_true_false(next_char, TRUE); - break; - case 22: /* dump */ - pr.dump = get_true_false(next_char, TRUE); - phrq_io->Set_dump_on(pr.dump == TRUE); - break; - case 23: /* user_print */ - case 24: /* user_pr */ - pr.user_print = get_true_false(next_char, TRUE); - break; - case 25: /* solid_solution */ - case 26: /* solid_solutions */ - pr.ss_assemblage = get_true_false(next_char, TRUE); - break; - case 28: /* headings */ - case 29: /* heading */ - pr.headings = get_true_false(next_char, TRUE); - break; - case 30: /* user_graph */ - pr.user_graph = get_true_false(next_char, TRUE); - break; - case 31: /* echo_input */ - pr.echo_input = get_true_false(next_char, TRUE); - if (pr.echo_input == 0) - phrq_io->Set_echo_on(false); - else - phrq_io->Set_echo_on(true); - break; - case 32: /* warning */ - case 33: /* warnings */ - (void)sscanf(next_char, "%d", &pr.warnings); - break; - case 34: /* initial_isotopes */ - pr.initial_isotopes = get_true_false(next_char, TRUE); - break; - case 35: /* isotope_ratios */ - pr.isotope_ratios = get_true_false(next_char, TRUE); - break; - case 36: /* isotope_alphas */ - pr.isotope_alphas = get_true_false(next_char, TRUE); - break; - case 37: /* censor_species */ - if (copy_token(token, &next_char, &l) != EMPTY) - { - (void)sscanf(token, SCANFORMAT, &censor); - } - else - { - censor = 0; - } - break; - case 38: /* alkalinity */ - pr.alkalinity = get_true_false(next_char, TRUE); - break; - case 40: /* high_precision */ - value = get_true_false(next_char, TRUE); - high_precision = (value != FALSE); - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + int count_opt_list = 41; + int value; + /* + * Read flags: + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in PRINT keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* reset */ + value = get_true_false(next_char, TRUE); + pr.kinetics = value; + pr.gas_phase = value; + pr.pp_assemblage = value; + pr.surface = value; + pr.exchange = value; + pr.totals = value; + pr.eh = value; + pr.species = value; + pr.saturation_indices = value; + pr.irrev = value; + pr.mix = value; + pr.reaction = value; + pr.use = value; + pr.inverse = value; + pr.user_print = value; + pr.ss_assemblage = value; + pr.headings = value; + pr.initial_isotopes = value; + pr.isotope_ratios = value; + pr.isotope_alphas = value; + pr.echo_input = value; + break; + case 1: /* gas_phase */ + pr.gas_phase = get_true_false(next_char, TRUE); + break; + case 2: /* pure_phase */ + case 14: /* equilibrium_phases */ + case 15: /* equilibria */ + case 16: /* equilibrium */ + case 17: /* pure */ + case 39: /* equilibrium_phase */ + pr.pp_assemblage = get_true_false(next_char, TRUE); + break; + case 3: /* surface */ + pr.surface = get_true_false(next_char, TRUE); + break; + case 4: /* exchange */ + pr.exchange = get_true_false(next_char, TRUE); + break; + case 5: /* totals */ + pr.totals = get_true_false(next_char, TRUE); + break; + case 6: /* eh */ + pr.eh = get_true_false(next_char, TRUE); + break; + case 7: /* species */ + pr.species = get_true_false(next_char, TRUE); + break; + case 8: + case 9: /* saturation_indices */ + pr.saturation_indices = get_true_false(next_char, TRUE); + break; + case 10: /* reaction, not used, pr.use controls */ + pr.irrev = get_true_false(next_char, TRUE); + break; + case 11: /* mix, not used, pr.use controls */ + pr.mix = get_true_false(next_char, TRUE); + break; + case 12: /* use */ + case 18: /* other */ + pr.use = get_true_false(next_char, TRUE); + break; + case 13: /* selected_output */ + pr.punch = get_true_false(next_char, TRUE); + phrq_io->Set_punch_on(pr.punch == TRUE); + break; + case 19: /* status */ + { + int j; + pr.status = get_true_false(next_char, TRUE); + j = copy_token(token, &next_char, &l); + if (j == UPPER || j == LOWER) { + j = copy_token(token, &next_char, &l); + } + if (j == DIGIT) { + const char *tptr = token; + get_num(&tptr, &num); + num = floor(num); + if (num < 0.0) + num = 0.0; + // status_interval = (int) floor(num); + status_interval = (clock_t)num; + } + } + // if (status_interval < 0) + // status_interval = 0; + break; + case 20: /* inverse */ + case 27: /* inverse_modeling */ + pr.inverse = get_true_false(next_char, TRUE); + break; + case 21: /* kinetics */ + pr.kinetics = get_true_false(next_char, TRUE); + break; + case 22: /* dump */ + pr.dump = get_true_false(next_char, TRUE); + phrq_io->Set_dump_on(pr.dump == TRUE); + break; + case 23: /* user_print */ + case 24: /* user_pr */ + pr.user_print = get_true_false(next_char, TRUE); + break; + case 25: /* solid_solution */ + case 26: /* solid_solutions */ + pr.ss_assemblage = get_true_false(next_char, TRUE); + break; + case 28: /* headings */ + case 29: /* heading */ + pr.headings = get_true_false(next_char, TRUE); + break; + case 30: /* user_graph */ + pr.user_graph = get_true_false(next_char, TRUE); + break; + case 31: /* echo_input */ + pr.echo_input = get_true_false(next_char, TRUE); + if (pr.echo_input == 0) + phrq_io->Set_echo_on(false); + else + phrq_io->Set_echo_on(true); + break; + case 32: /* warning */ + case 33: /* warnings */ + (void)sscanf(next_char, "%d", &pr.warnings); + break; + case 34: /* initial_isotopes */ + pr.initial_isotopes = get_true_false(next_char, TRUE); + break; + case 35: /* isotope_ratios */ + pr.isotope_ratios = get_true_false(next_char, TRUE); + break; + case 36: /* isotope_alphas */ + pr.isotope_alphas = get_true_false(next_char, TRUE); + break; + case 37: /* censor_species */ + if (copy_token(token, &next_char, &l) != EMPTY) { + (void)sscanf(token, SCANFORMAT, &censor); + } else { + censor = 0; + } + break; + case 38: /* alkalinity */ + pr.alkalinity = get_true_false(next_char, TRUE); + break; + case 40: /* high_precision */ + value = get_true_false(next_char, TRUE); + high_precision = (value != FALSE); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ @@ -8146,2003 +7283,1793 @@ read_print(void) /* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */ -int Phreeqc:: -check_key(const char *str) +int Phreeqc::check_key(const char *str) /* ---------------------------------------------------------------------- */ { -/* - * Check if string begins with a keyword, returns TRUE or FALSE - * - * Arguments: - * *str is pointer to character string to be checked for keywords - * Returns: - * TRUE, - * FALSE. - */ - const char* cptr; - std::string stdtoken; - char * token1; - token1 = string_duplicate(str); + /* + * Check if string begins with a keyword, returns TRUE or FALSE + * + * Arguments: + * *str is pointer to character string to be checked for keywords + * Returns: + * TRUE, + * FALSE. + */ + const char *cptr; + std::string stdtoken; + char *token1; + token1 = string_duplicate(str); - cptr = token1; - int j = copy_token(stdtoken, &cptr); - Utilities::str_tolower(stdtoken); - std::string key(stdtoken); + cptr = token1; + int j = copy_token(stdtoken, &cptr); + Utilities::str_tolower(stdtoken); + std::string key(stdtoken); - if (j == EMPTY) - { - next_keyword = Keywords::KEY_END; - } - else - { - next_keyword = Keywords::Keyword_search(key); - } + if (j == EMPTY) { + next_keyword = Keywords::KEY_END; + } else { + next_keyword = Keywords::Keyword_search(key); + } - free_check_null(token1); - if (next_keyword > 0) - { - return TRUE; - } - return (FALSE); + free_check_null(token1); + if (next_keyword > 0) { + return TRUE; + } + return (FALSE); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -check_units(std::string &tot_units, bool alkalinity, bool check_compatibility, - const char *default_units, bool print) +int Phreeqc::check_units(std::string &tot_units, bool alkalinity, + bool check_compatibility, const char *default_units, + bool print) /* ---------------------------------------------------------------------- */ { #define NUNITS (sizeof(units) / sizeof(char *)) -/* - * Check if legitimate units - * Input: - * tot_units character string to check, - * alkalinity TRUE if alkalinity, FALSE if any other total, - * check_compatibility TRUE check alk and default units, FALSE otherwise - * default_units character string of default units (check /L, /kg, etc) - * print TRUE print warning messages - * Output: - * tot_units standard form for unit - */ - const char *units[] = { - "Mol/l", /* 0 */ - "mMol/l", /* 1 */ - "uMol/l", /* 2 */ - "g/l", /* 3 */ - "mg/l", /* 4 */ - "ug/l", /* 5 */ - "Mol/kgs", /* 6 */ - "mMol/kgs", /* 7 */ - "uMol/kgs", /* 8 */ - "g/kgs", /* 9 = ppt */ - "mg/kgs", /* 10 = ppm */ - "ug/kgs", /* 11 = ppb */ - "Mol/kgw", /* 12 = mol/kg H2O */ - "mMol/kgw", /* 13 = mmol/kg H2O */ - "uMol/kgw", /* 14 = umol/kg H2O */ - "g/kgw", /* 15 = mol/kg H2O */ - "mg/kgw", /* 16 = mmol/kg H2O */ - "ug/kgw", /* 17 = umol/kg H2O */ - "eq/l", /* 18 */ - "meq/l", /* 19 */ - "ueq/l", /* 20 */ - "eq/kgs", /* 21 */ - "meq/kgs", /* 22 */ - "ueq/kgs", /* 23 */ - "eq/kgw", /* 24 */ - "meq/kgw", /* 25 */ - "ueq/kgw", /* 26 */ - }; - Utilities::squeeze_white(tot_units); - Utilities::str_tolower(tot_units); - replace("milli", "m", tot_units); - replace("micro", "u", tot_units); - replace("grams", "g", tot_units); - replace("gram", "g", tot_units); - replace("moles", "Mol", tot_units); - replace("mole", "Mol", tot_units); - replace("mol", "Mol", tot_units); - replace("liter", "l", tot_units); - replace("kgh", "kgw", tot_units); - replace("ppt", "g/kgs", tot_units); - replace("ppm", "mg/kgs", tot_units); - replace("ppb", "ug/kgs", tot_units); - replace("equivalents", "eq", tot_units); - replace("equivalent", "eq", tot_units); - replace("equiv", "eq", tot_units); + /* + * Check if legitimate units + * Input: + * tot_units character string to check, + * alkalinity TRUE if alkalinity, FALSE if any other total, + * check_compatibility TRUE check alk and default units, FALSE otherwise + * default_units character string of default units (check /L, /kg, + *etc) print TRUE print warning messages Output: tot_units standard + *form for unit + */ + const char *units[] = { + "Mol/l", /* 0 */ + "mMol/l", /* 1 */ + "uMol/l", /* 2 */ + "g/l", /* 3 */ + "mg/l", /* 4 */ + "ug/l", /* 5 */ + "Mol/kgs", /* 6 */ + "mMol/kgs", /* 7 */ + "uMol/kgs", /* 8 */ + "g/kgs", /* 9 = ppt */ + "mg/kgs", /* 10 = ppm */ + "ug/kgs", /* 11 = ppb */ + "Mol/kgw", /* 12 = mol/kg H2O */ + "mMol/kgw", /* 13 = mmol/kg H2O */ + "uMol/kgw", /* 14 = umol/kg H2O */ + "g/kgw", /* 15 = mol/kg H2O */ + "mg/kgw", /* 16 = mmol/kg H2O */ + "ug/kgw", /* 17 = umol/kg H2O */ + "eq/l", /* 18 */ + "meq/l", /* 19 */ + "ueq/l", /* 20 */ + "eq/kgs", /* 21 */ + "meq/kgs", /* 22 */ + "ueq/kgs", /* 23 */ + "eq/kgw", /* 24 */ + "meq/kgw", /* 25 */ + "ueq/kgw", /* 26 */ + }; + Utilities::squeeze_white(tot_units); + Utilities::str_tolower(tot_units); + replace("milli", "m", tot_units); + replace("micro", "u", tot_units); + replace("grams", "g", tot_units); + replace("gram", "g", tot_units); + replace("moles", "Mol", tot_units); + replace("mole", "Mol", tot_units); + replace("mol", "Mol", tot_units); + replace("liter", "l", tot_units); + replace("kgh", "kgw", tot_units); + replace("ppt", "g/kgs", tot_units); + replace("ppm", "mg/kgs", tot_units); + replace("ppb", "ug/kgs", tot_units); + replace("equivalents", "eq", tot_units); + replace("equivalent", "eq", tot_units); + replace("equiv", "eq", tot_units); - size_t pos; - if ((pos = tot_units.find("/l")) != std::string::npos) - { - tot_units = tot_units.substr(0, pos + 2); - } - else if ((pos = tot_units.find("/kgs")) != std::string::npos) - { - tot_units = tot_units.substr(0, pos + 4); - } - else if ((pos = tot_units.find("/kgw")) != std::string::npos) - { - tot_units = tot_units.substr(0, pos + 4); - } -/* - * Check if unit in list - */ - bool found = false; - size_t i; - for (i = 0; i < NUNITS; i++) - { - if (strcmp(tot_units.c_str(), units[i]) == 0) - { - found = true; - break; - } - } - if (!found) - { - if (print) - { - error_string = sformatf( "Unknown unit, %s.", tot_units.c_str()); - error_msg(error_string, CONTINUE); - } - return (ERROR); - } + size_t pos; + if ((pos = tot_units.find("/l")) != std::string::npos) { + tot_units = tot_units.substr(0, pos + 2); + } else if ((pos = tot_units.find("/kgs")) != std::string::npos) { + tot_units = tot_units.substr(0, pos + 4); + } else if ((pos = tot_units.find("/kgw")) != std::string::npos) { + tot_units = tot_units.substr(0, pos + 4); + } + /* + * Check if unit in list + */ + bool found = false; + size_t i; + for (i = 0; i < NUNITS; i++) { + if (strcmp(tot_units.c_str(), units[i]) == 0) { + found = true; + break; + } + } + if (!found) { + if (print) { + error_string = sformatf("Unknown unit, %s.", tot_units.c_str()); + error_msg(error_string, CONTINUE); + } + return (ERROR); + } -/* - * Check if units are compatible with default_units - */ - if (!check_compatibility) - return (OK); -/* - * Special cases for alkalinity - */ - if (alkalinity && strstr(tot_units.c_str(), "Mol") != NULL) - { - if (print == TRUE) - { - error_string = sformatf( - "Alkalinity given in moles, assumed to be equivalents."); - warning_msg(error_string); - } - replace("Mol", "eq", tot_units); - } - if (!alkalinity && strstr(tot_units.c_str(), "eq") != NULL) - { - if (print) - { - error_msg("Only alkalinity can be entered in equivalents.", - CONTINUE); - } - return (ERROR); - } -/* - * See if default_units are compatible with tot_units - */ - if (strstr(default_units, "/l") && strstr(tot_units.c_str(), "/l")) - return (OK); - if (strstr(default_units, "/kgs") && strstr(tot_units.c_str(), "/kgs")) - return (OK); - if (strstr(default_units, "/kgw") && strstr(tot_units.c_str(), "/kgw")) - return (OK); + /* + * Check if units are compatible with default_units + */ + if (!check_compatibility) + return (OK); + /* + * Special cases for alkalinity + */ + if (alkalinity && strstr(tot_units.c_str(), "Mol") != NULL) { + if (print == TRUE) { + error_string = + sformatf("Alkalinity given in moles, assumed to be equivalents."); + warning_msg(error_string); + } + replace("Mol", "eq", tot_units); + } + if (!alkalinity && strstr(tot_units.c_str(), "eq") != NULL) { + if (print) { + error_msg("Only alkalinity can be entered in equivalents.", CONTINUE); + } + return (ERROR); + } + /* + * See if default_units are compatible with tot_units + */ + if (strstr(default_units, "/l") && strstr(tot_units.c_str(), "/l")) + return (OK); + if (strstr(default_units, "/kgs") && strstr(tot_units.c_str(), "/kgs")) + return (OK); + if (strstr(default_units, "/kgw") && strstr(tot_units.c_str(), "/kgw")) + return (OK); - std::string string = default_units; - Utilities::replace("kgs", "kg solution", string); - Utilities::replace("kgs", "kg solution", tot_units); - Utilities::replace("kgw", "kg water", string); - Utilities::replace("kgw", "kg water", tot_units); - Utilities::replace("/l", "/L", string); - Utilities::replace("Mol", "mol", string); - Utilities::replace("/l", "/L", tot_units); - Utilities::replace("Mol", "mol", tot_units); - if (print == TRUE) - { - error_string = sformatf( - "Units for master species, %s, are not compatible with default units, %s.", - tot_units.c_str(), string.c_str()); - error_msg(error_string, CONTINUE); - } - return (ERROR); + std::string string = default_units; + Utilities::replace("kgs", "kg solution", string); + Utilities::replace("kgs", "kg solution", tot_units); + Utilities::replace("kgw", "kg water", string); + Utilities::replace("kgw", "kg water", tot_units); + Utilities::replace("/l", "/L", string); + Utilities::replace("Mol", "mol", string); + Utilities::replace("/l", "/L", tot_units); + Utilities::replace("Mol", "mol", tot_units); + if (print == TRUE) { + error_string = sformatf("Units for master species, %s, are not compatible " + "with default units, %s.", + tot_units.c_str(), string.c_str()); + error_msg(error_string, CONTINUE); + } + return (ERROR); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -find_option(const char *item, int *n, const char **list, int count_list, int exact) +int Phreeqc::find_option(const char *item, int *n, const char **list, + int count_list, int exact) /* ---------------------------------------------------------------------- */ { -/* - * Compares a string value to match beginning letters of a list of options - * - * Arguments: - * item entry: pointer to string to compare - * n exit: item in list that was matched - * list entry: pointer to list of character values, assumed to - * be lower case - * count_list entry: number of character values in list - * - * Returns: - * OK item matched - * ERROR item not matched - * n -1 item not matched - * i position of match in list - */ - int i; - std::string stdtoken(item); + /* + * Compares a string value to match beginning letters of a list of options + * + * Arguments: + * item entry: pointer to string to compare + * n exit: item in list that was matched + * list entry: pointer to list of character values, assumed to + * be lower case + * count_list entry: number of character values in list + * + * Returns: + * OK item matched + * ERROR item not matched + * n -1 item not matched + * i position of match in list + */ + int i; + std::string stdtoken(item); - Utilities::str_tolower(stdtoken); - for (i = 0; i < count_list; i++) - { - if (exact == TRUE) - { - if (strcmp(list[i], stdtoken.c_str()) == 0) - { - *n = i; - return (OK); - } - } - else - { - if (strstr(list[i], stdtoken.c_str()) == list[i]) - { - *n = i; - return (OK); - } - } - } - *n = -1; - return (ERROR); + Utilities::str_tolower(stdtoken); + for (i = 0; i < count_list; i++) { + if (exact == TRUE) { + if (strcmp(list[i], stdtoken.c_str()) == 0) { + *n = i; + return (OK); + } + } else { + if (strstr(list[i], stdtoken.c_str()) == list[i]) { + *n = i; + return (OK); + } + } + } + *n = -1; + return (ERROR); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -get_true_false(const char *string, int default_value) +int Phreeqc::get_true_false(const char *string, int default_value) /* ---------------------------------------------------------------------- */ { -/* - * Returns true unless string starts with "F" or "f" - */ - int l; - char token[MAX_LENGTH]; - const char* cptr; + /* + * Returns true unless string starts with "F" or "f" + */ + int l; + char token[MAX_LENGTH]; + const char *cptr; - cptr = string; + cptr = string; - if (copy_token(token, &cptr, &l) == EMPTY) - { - return (default_value); - } - else - { - if (token[0] == 'F' || token[0] == 'f') - { - return (FALSE); - } - } - return (TRUE); + if (copy_token(token, &cptr, &l) == EMPTY) { + return (default_value); + } else { + if (token[0] == 'F' || token[0] == 'f') { + return (FALSE); + } + } + return (TRUE); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -get_option(const char **opt_list, int count_opt_list, const char **next_char) +int Phreeqc::get_option(const char **opt_list, int count_opt_list, + const char **next_char) /* ---------------------------------------------------------------------- */ { -/* - * Read a line and check for options - */ - int j; - int opt; - const char *opt_ptr; - std::string stdoption; -/* - * Read line - */ - j = check_line("get_option", FALSE, TRUE, TRUE, FALSE); - if (j == EOF) - { - j = OPTION_EOF; - } - else if (j == KEYWORD) - { - j = OPTION_KEYWORD; - } - else if (j == OPTION) - { - opt_ptr = line; - copy_token(stdoption, &opt_ptr); - if (find_option(&(stdoption.c_str()[1]), &opt, opt_list, count_opt_list, FALSE) == OK) - { - j = opt; - replace(stdoption.c_str(), opt_list[j], line_save); - replace(stdoption.c_str(), opt_list[j], line); - opt_ptr = line; - copy_token(stdoption, &opt_ptr); - *next_char = opt_ptr; - if (pr.echo_input == TRUE) - { - if (!reading_database()) - output_msg(sformatf( "\t%s\n", line_save)); - } - } - else - { - if (!reading_database()) - output_msg(sformatf( "\t%s\n", line_save)); - error_msg("Unknown option.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - j = OPTION_ERROR; - *next_char = line; - } - } - else - { - opt_ptr = line; - copy_token(stdoption, &opt_ptr); - if (find_option(&(stdoption.c_str()[0]), &opt, opt_list, count_opt_list, TRUE) == OK) - { - j = opt; - *next_char = opt_ptr; - } - else - { - j = OPTION_DEFAULT; - *next_char = line; - } - if (pr.echo_input == TRUE) - { - if (!reading_database()) - output_msg(sformatf( "\t%s\n", line_save)); - } - } - return (j); + /* + * Read a line and check for options + */ + int j; + int opt; + const char *opt_ptr; + std::string stdoption; + /* + * Read line + */ + j = check_line("get_option", FALSE, TRUE, TRUE, FALSE); + if (j == EOF) { + j = OPTION_EOF; + } else if (j == KEYWORD) { + j = OPTION_KEYWORD; + } else if (j == OPTION) { + opt_ptr = line; + copy_token(stdoption, &opt_ptr); + if (find_option(&(stdoption.c_str()[1]), &opt, opt_list, count_opt_list, + FALSE) == OK) { + j = opt; + replace(stdoption.c_str(), opt_list[j], line_save); + replace(stdoption.c_str(), opt_list[j], line); + opt_ptr = line; + copy_token(stdoption, &opt_ptr); + *next_char = opt_ptr; + if (pr.echo_input == TRUE) { + if (!reading_database()) + output_msg(sformatf("\t%s\n", line_save)); + } + } else { + if (!reading_database()) + output_msg(sformatf("\t%s\n", line_save)); + error_msg("Unknown option.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + j = OPTION_ERROR; + *next_char = line; + } + } else { + opt_ptr = line; + copy_token(stdoption, &opt_ptr); + if (find_option(&(stdoption.c_str()[0]), &opt, opt_list, count_opt_list, + TRUE) == OK) { + j = opt; + *next_char = opt_ptr; + } else { + j = OPTION_DEFAULT; + *next_char = line; + } + if (pr.echo_input == TRUE) { + if (!reading_database()) + output_msg(sformatf("\t%s\n", line_save)); + } + } + return (j); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_rates(void) +int Phreeqc::read_rates(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads basic code with which to calculate rates - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - const char* cptr; - int l, n; - int return_value, opt, opt_save; - char token[MAX_LENGTH]; - class rate *rate_ptr; - const char* next_char; - const char *opt_list[] = { - "start", /* 0 */ - "end" /* 1 */ - }; - int count_opt_list = 2; + /* + * Reads basic code with which to calculate rates + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + const char *cptr; + int l, n; + int return_value, opt, opt_save; + char token[MAX_LENGTH]; + class rate *rate_ptr; + const char *next_char; + const char *opt_list[] = { + "start", /* 0 */ + "end" /* 1 */ + }; + int count_opt_list = 2; - n = -1; - opt_save = OPTION_DEFAULT; -/* - * Read lines - */ - return_value = UNKNOWN; - rate_ptr = NULL; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in RATES keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* start */ - opt_save = OPT_1; - break; - case 1: /* end */ - opt_save = OPTION_DEFAULT; - break; - case OPTION_DEFAULT: /* read rate name */ - cptr = line; - copy_token(token, &cptr, &l); - { - const char *name = string_hsave(token); - rate_ptr = rate_search(name, &n); - } - if (rate_ptr == NULL) - { - size_t count_rates = rates.size(); - rates.resize(count_rates + 1); - rate_ptr = &rates[count_rates]; - } - else - { - rate_free(rate_ptr); - } - rate_ptr->new_def = TRUE; - rate_ptr->commands.clear(); - rate_ptr->name = string_hsave(token); - rate_ptr->linebase = NULL; - rate_ptr->varbase = NULL; - rate_ptr->loopbase = NULL; - opt_save = OPT_1; - break; - case OPT_1: /* read command */ - if (rate_ptr == NULL) - { - input_error++; - error_string = sformatf( "No rate name has been defined."); - error_msg(error_string, CONTINUE); - opt_save = OPT_1; - break; - } - rate_ptr->commands.append(";\0"); - rate_ptr->commands.append(line); - opt_save = OPT_1; - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } -/* output_msg(sformatf( "%s", rates[0].commands)); - */ - rates_map.clear(); - return (return_value); + n = -1; + opt_save = OPTION_DEFAULT; + /* + * Read lines + */ + return_value = UNKNOWN; + rate_ptr = NULL; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in RATES keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* start */ + opt_save = OPT_1; + break; + case 1: /* end */ + opt_save = OPTION_DEFAULT; + break; + case OPTION_DEFAULT: /* read rate name */ + cptr = line; + copy_token(token, &cptr, &l); + { + const char *name = string_hsave(token); + rate_ptr = rate_search(name, &n); + } + if (rate_ptr == NULL) { + size_t count_rates = rates.size(); + rates.resize(count_rates + 1); + rate_ptr = &rates[count_rates]; + } else { + rate_free(rate_ptr); + } + rate_ptr->new_def = TRUE; + rate_ptr->commands.clear(); + rate_ptr->name = string_hsave(token); + rate_ptr->linebase = NULL; + rate_ptr->varbase = NULL; + rate_ptr->loopbase = NULL; + opt_save = OPT_1; + break; + case OPT_1: /* read command */ + if (rate_ptr == NULL) { + input_error++; + error_string = sformatf("No rate name has been defined."); + error_msg(error_string, CONTINUE); + opt_save = OPT_1; + break; + } + rate_ptr->commands.append(";\0"); + rate_ptr->commands.append(line); + opt_save = OPT_1; + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + /* output_msg(sformatf( "%s", rates[0].commands)); + */ + rates_map.clear(); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_user_print(void) +int Phreeqc::read_user_print(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads basic code with which to calculate rates - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "start", /* 0 */ - "end" /* 1 */ - }; - int count_opt_list = 2; - opt_save = OPTION_DEFAULT; -/* - * Read lines - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in USER_PRINT keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* start */ - opt_save = OPTION_DEFAULT; - break; - case 1: /* end */ - opt_save = OPTION_DEFAULT; - break; - case OPTION_DEFAULT: /* read first command */ - rate_free(user_print); - user_print->new_def = TRUE; - user_print->commands.clear(); - user_print->linebase = NULL; - user_print->varbase = NULL; - user_print->loopbase = NULL; - user_print->name = - string_hsave("user defined Basic print routine"); - case OPT_1: /* read command */ - user_print->commands.append(";\0"); - user_print->commands.append(line); - opt_save = OPT_1; - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } -/* output_msg(sformatf( "%s", rates[0].commands)); - */ return (return_value); + /* + * Reads basic code with which to calculate rates + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "start", /* 0 */ + "end" /* 1 */ + }; + int count_opt_list = 2; + opt_save = OPTION_DEFAULT; + /* + * Read lines + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in USER_PRINT keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* start */ + opt_save = OPTION_DEFAULT; + break; + case 1: /* end */ + opt_save = OPTION_DEFAULT; + break; + case OPTION_DEFAULT: /* read first command */ + rate_free(user_print); + user_print->new_def = TRUE; + user_print->commands.clear(); + user_print->linebase = NULL; + user_print->varbase = NULL; + user_print->loopbase = NULL; + user_print->name = string_hsave("user defined Basic print routine"); + case OPT_1: /* read command */ + user_print->commands.append(";\0"); + user_print->commands.append(line); + opt_save = OPT_1; + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + /* output_msg(sformatf( "%s", rates[0].commands)); + */ + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_user_punch(void) +int Phreeqc::read_user_punch(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads basic code with which to calculate rates - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int return_value, opt, opt_save; - std::string stdtoken; - const char* next_char; - const char *opt_list[] = { - "start", /* 0 */ - "end", /* 1 */ - "heading", /* 2 */ - "headings" /* 3 */ - }; - int count_opt_list = 4; - opt_save = OPTION_DEFAULT; -/* - * Read lines - */ + /* + * Reads basic code with which to calculate rates + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int return_value, opt, opt_save; + std::string stdtoken; + const char *next_char; + const char *opt_list[] = { + "start", /* 0 */ + "end", /* 1 */ + "heading", /* 2 */ + "headings" /* 3 */ + }; + int count_opt_list = 4; + opt_save = OPTION_DEFAULT; + /* + * Read lines + */ - int n_user; + int n_user; - UserPunch temp_user_punch; - const char* cptr = line; - temp_user_punch.read_number_description(cptr); - n_user = temp_user_punch.Get_n_user(); - temp_user_punch.Set_PhreeqcPtr(this); + UserPunch temp_user_punch; + const char *cptr = line; + temp_user_punch.read_number_description(cptr); + n_user = temp_user_punch.Get_n_user(); + temp_user_punch.Set_PhreeqcPtr(this); - //std::map < int, UserPunch >::iterator up = UserPunch_map.find(n_user); - //if (up != UserPunch_map.end()) - //{ - // UserPunch_map.erase(up); - //} - - // Malloc rate structure - class rate* r = new class rate; - r->commands.clear(); - r->new_def = TRUE; - r->linebase = NULL; - r->varbase = NULL; - r->loopbase = NULL; - r->name = string_hsave("user defined Basic punch routine"); + // std::map < int, UserPunch >::iterator up = UserPunch_map.find(n_user); + // if (up != UserPunch_map.end()) + //{ + // UserPunch_map.erase(up); + // } - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in USER_PUNCH keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* start */ - opt_save = OPTION_DEFAULT; - break; - case 1: /* end */ - opt_save = OPTION_DEFAULT; - break; - case 2: /* headings */ - case 3: /* heading */ - while (copy_token(stdtoken, &next_char) != EMPTY) - { - temp_user_punch.Get_headings().push_back(stdtoken); - } - break; - case OPTION_DEFAULT: /* read first command */ - { - r->commands.clear(); - } - case OPT_1: /* read command */ - r->commands.append(";\0"); - r->commands.append(line); - opt_save = OPT_1; - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - UserPunch_map.erase(n_user); - UserPunch_map[n_user] = temp_user_punch; - UserPunch_map[n_user].Set_rate(r); + // Malloc rate structure + class rate *r = new class rate; + r->commands.clear(); + r->new_def = TRUE; + r->linebase = NULL; + r->varbase = NULL; + r->loopbase = NULL; + r->name = string_hsave("user defined Basic punch routine"); - return (return_value); + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in USER_PUNCH keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* start */ + opt_save = OPTION_DEFAULT; + break; + case 1: /* end */ + opt_save = OPTION_DEFAULT; + break; + case 2: /* headings */ + case 3: /* heading */ + while (copy_token(stdtoken, &next_char) != EMPTY) { + temp_user_punch.Get_headings().push_back(stdtoken); + } + break; + case OPTION_DEFAULT: /* read first command */ + { + r->commands.clear(); + } + case OPT_1: /* read command */ + r->commands.append(";\0"); + r->commands.append(line); + opt_save = OPT_1; + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + UserPunch_map.erase(n_user); + UserPunch_map[n_user] = temp_user_punch; + UserPunch_map[n_user].Set_rate(r); + + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_solid_solutions(void) +int Phreeqc::read_solid_solutions(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads solid solution data - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int n_user; - std::string token; + /* + * Reads solid solution data + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int n_user; + std::string token; - int return_value, opt; - const char* next_char; - const char *opt_list[] = { - "component", /* 0 */ - "comp", /* 1 */ - "parms", /* 2 */ - "gugg_nondimensional", /* 3 */ - "gugg_kj", /* 4 */ - "activity_coefficients", /* 5 */ - "distribution_coefficients", /* 6 */ - "miscibility_gap", /* 7 */ - "spinodal_gap", /* 8 */ - "critical_point", /* 9 */ - "alyotropic_point", /* 10 */ - "temp", /* 11 */ - "tempk", /* 12 */ - "tempc", /* 13 */ - "thompson", /* 14 */ - "margules", /* 15 */ - "comp1", /* 16 */ - "comp2" /* 17 */ - }; - int count_opt_list = 18; -/* - * Read ss_assemblage number - */ - cxxSSassemblage temp_ss_assemblage; + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "component", /* 0 */ + "comp", /* 1 */ + "parms", /* 2 */ + "gugg_nondimensional", /* 3 */ + "gugg_kj", /* 4 */ + "activity_coefficients", /* 5 */ + "distribution_coefficients", /* 6 */ + "miscibility_gap", /* 7 */ + "spinodal_gap", /* 8 */ + "critical_point", /* 9 */ + "alyotropic_point", /* 10 */ + "temp", /* 11 */ + "tempk", /* 12 */ + "tempc", /* 13 */ + "thompson", /* 14 */ + "margules", /* 15 */ + "comp1", /* 16 */ + "comp2" /* 17 */ + }; + int count_opt_list = 18; + /* + * Read ss_assemblage number + */ + cxxSSassemblage temp_ss_assemblage; - const char* cptr = line; - temp_ss_assemblage.read_number_description(cptr); - n_user = temp_ss_assemblage.Get_n_user(); - temp_ss_assemblage.Set_new_def(true); + const char *cptr = line; + temp_ss_assemblage.read_number_description(cptr); + n_user = temp_ss_assemblage.Get_n_user(); + temp_ss_assemblage.Set_new_def(true); - std::vector comps; - cxxSScomp * comp0_ptr = NULL; - cxxSScomp * comp1_ptr = NULL; - cxxSS * ss_ptr = NULL; -/* - * Set use data to first read - */ - if (!use.Get_ss_assemblage_in()) - { - use.Set_ss_assemblage_in(true); - use.Set_n_ss_assemblage_user(n_user); - } -/* - * Read solid solutions - */ - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in SOLID_SOLUTIONS keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; -/* - * New component - */ - case 0: /* component */ - case 1: /* comp */ - { - cxxSScomp comp(this->phrq_io); - /* - * Read phase name of component - */ - cptr = next_char; - copy_token(token, &cptr); - comp.Set_name(token); - /* - * Read moles of component - */ - - if (copy_token(token, &cptr) == EMPTY) - { - comp.Set_moles(NAN); - } - else - { - int j = sscanf(token.c_str(), SCANFORMAT, &dummy); - comp.Set_moles(dummy); - if (j != 1) - { - error_msg("Expected moles of solid solution.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - } - comps.push_back(comp); - } - break; - case 2: /* parms */ - case 3: /* gugg_nondimensional */ - /* - * Read parameters - */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p()[0] = dummy; - } - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p()[1] = dummy; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_A0_A1); - break; - case 4: /* gugg_kj */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p()[0] = dummy; - } - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p()[1] = dummy; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_DIM_GUGG); - break; - case 5: /* activity coefficients */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - ss_ptr->Get_p().clear(); - for (int i = 0; i < 4; i++) - { - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p().push_back(dummy); - } - } - if (ss_ptr->Get_p().size() != 4) - { - error_string = sformatf( - "Expected 4 parameters to calculate a0 and a1 from two activity coefficients, assemblage %d, solid solution %s", - n_user, - ss_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_GAMMAS); - break; - case 6: /* distribution coefficients */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - ss_ptr->Get_p().clear(); - for (int i = 0; i < 4; i++) - { - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p().push_back(dummy); - } - } - if (ss_ptr->Get_p().size() != 4) - { - error_string = sformatf( - "Expected 4 parameters to calculate a0 and a1 from two distribution coefficients, assemblage %d, solid solution %s", - n_user, - ss_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_DIST_COEF); - break; - case 7: /* miscibility_gap */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - ss_ptr->Get_p().clear(); - for (int i = 0; i < 2; i++) - { - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p().push_back(dummy); - } - } - if (ss_ptr->Get_p().size() != 2) - { - error_string = sformatf( - "Expected 2 miscibility gap fractions of component 2 to calculate a0 and a1, assemblage %d, solid solution %s", - n_user, - ss_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_MISCIBILITY); - break; - case 8: /* spinodal_gap */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - ss_ptr->Get_p().clear(); - for (int i = 0; i < 2; i++) - { - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p().push_back(dummy); - } - } - if (ss_ptr->Get_p().size() != 2) - { - error_string = sformatf( - "Expected 2 spinodal gap fractions of component 2 to calculate a0 and a1, assemblage %d, solid solution %s", - n_user, - ss_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_SPINODAL); - break; - case 9: /* critical point */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - ss_ptr->Get_p().clear(); - for (int i = 0; i < 2; i++) - { - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p().push_back(dummy); - } - } - if (ss_ptr->Get_p().size() != 2) - { - error_string = sformatf( - "Expected fraction of component 2 and critical temperature to calculate a0 and a1, assemblage %d, solid solution %s", - n_user, - ss_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_CRITICAL); - break; - case 10: /* alyotropic point */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - ss_ptr->Get_p().clear(); - for (int i = 0; i < 2; i++) - { - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p().push_back(dummy); - } - } - if (ss_ptr->Get_p().size() != 2) - { - error_string = sformatf( - "Expected fraction of component 2 and sigma pi at alyotropic point to calculate a0 and a1, assemblage %d, solid solution %s", - n_user, - ss_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_ALYOTROPIC); - break; - case 12: /* tempk */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - { - cptr = next_char; - int j = 0; - if (copy_token(token, &cptr) != EMPTY) - { - j = sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Set_tk(dummy); - } - if (j != 1) - { - error_string = sformatf( - "Expected temperature (Kelvin) for parameters, assemblage %d, solid solution %s, using 298.15 K", - n_user, - ss_ptr->Get_name().c_str()); - warning_msg(error_string); - ss_ptr->Set_tk(298.15); - } - } - break; - case 11: /* temp */ - case 13: /* tempc */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - { - cptr = next_char; - int j = 0; - if (copy_token(token, &cptr) != EMPTY) - { - j = sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Set_tk(dummy + 298.15); - } - if (j != 1) - { - error_string = sformatf( - "Expected temperature (Celcius) for parameters, assemblage %d, solid solution %s, using 25 C", - n_user, - ss_ptr->Get_name().c_str()); - warning_msg(error_string); - ss_ptr->Set_tk(298.15); - } - } - break; - case 14: /* Thompson and Waldbaum */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - ss_ptr->Get_p().clear(); - for (int i = 0; i < 2; i++) - { - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p().push_back(dummy); - } - } - if (ss_ptr->Get_p().size() != 2) - { - error_string = sformatf( - "Expected Wg2 and Wg1 Thompson-Waldbaum parameters to calculate a0 and a1, assemblage %d, solid solution %s", - n_user, - ss_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_WALDBAUM); - break; - case 15: /* Margules */ - if (!ss_ptr) - { - error_msg("Solid solution name has not been defined", CONTINUE); - break; - } - cptr = next_char; - ss_ptr->Get_p().clear(); - for (int i = 0; i < 2; i++) - { - if (copy_token(token, &cptr) != EMPTY) - { - (void)sscanf(token.c_str(), SCANFORMAT, &dummy); - ss_ptr->Get_p().push_back(dummy); - } - } - if (ss_ptr->Get_p().size() != 2) - { - error_string = sformatf( - "Expected alpha2 and alpha3 Margules parameters to calculate a0 and a1, assemblage %d, solid solution %s", - n_user, - ss_ptr->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - ss_ptr->Set_input_case(cxxSS::SS_PARM_MARGULES); - break; - case 16: /* comp1 */ + std::vector comps; + cxxSScomp *comp0_ptr = NULL; + cxxSScomp *comp1_ptr = NULL; + cxxSS *ss_ptr = NULL; + /* + * Set use data to first read + */ + if (!use.Get_ss_assemblage_in()) { + use.Set_ss_assemblage_in(true); + use.Set_n_ss_assemblage_user(n_user); + } + /* + * Read solid solutions + */ + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in SOLID_SOLUTIONS keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + /* + * New component + */ + case 0: /* component */ + case 1: /* comp */ + { + cxxSScomp comp(this->phrq_io); + /* + * Read phase name of component + */ + cptr = next_char; + copy_token(token, &cptr); + comp.Set_name(token); + /* + * Read moles of component + */ - /* - * Read phase name of component - */ - delete comp0_ptr; - comp0_ptr = new cxxSScomp; - cptr = next_char; - copy_token(token, &cptr); - comp0_ptr->Set_name(token); - /* - * Read moles of component - */ - if (copy_token(token, &cptr) == EMPTY) - { - comp0_ptr->Set_moles(NAN); - } - else - { - int j = sscanf(token.c_str(), SCANFORMAT, &dummy); - comp0_ptr->Set_moles(dummy); - if (j != 1) - { - error_msg("Expected moles of solid solution.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - } - break; - case 17: /* comp2 */ - delete comp1_ptr; - comp1_ptr = new cxxSScomp; - /* - * Read phase name of component - */ - cptr = next_char; - copy_token(token, &cptr); - comp1_ptr->Set_name(token); - /* - * Read moles of component - */ - if (copy_token(token, &cptr) == EMPTY) - { - comp1_ptr->Set_moles(NAN); - } - else - { - int j = sscanf(token.c_str(), SCANFORMAT, &dummy); - comp1_ptr->Set_moles(dummy); - if (j != 1) - { - error_msg("Expected moles of solid solution.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - } - break; -/* - * New solid solution - */ - case OPTION_DEFAULT: - if(ss_ptr) - { - if (comp1_ptr) - { - comps.insert(comps.begin(), *comp1_ptr); - } - if (comp0_ptr) - { - comps.insert(comps.begin(), *comp0_ptr); - } - ss_ptr->Set_ss_comps(comps); - temp_ss_assemblage.Get_SSs()[ss_ptr->Get_name()] = *ss_ptr; - delete ss_ptr; - ss_ptr = NULL; - comps.clear(); - delete comp0_ptr; - delete comp1_ptr; - comp0_ptr = comp1_ptr = NULL; - } - ss_ptr = new cxxSS; - /* - * Read solid solution name - */ - cptr = line; - copy_token(token, &cptr); - ss_ptr->Set_name(token); - ss_ptr->Set_total_moles(0.0); - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } + if (copy_token(token, &cptr) == EMPTY) { + comp.Set_moles(NAN); + } else { + int j = sscanf(token.c_str(), SCANFORMAT, &dummy); + comp.Set_moles(dummy); + if (j != 1) { + error_msg("Expected moles of solid solution.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + } + comps.push_back(comp); + } break; + case 2: /* parms */ + case 3: /* gugg_nondimensional */ + /* + * Read parameters + */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p()[0] = dummy; + } + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p()[1] = dummy; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_A0_A1); + break; + case 4: /* gugg_kj */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p()[0] = dummy; + } + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p()[1] = dummy; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_DIM_GUGG); + break; + case 5: /* activity coefficients */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + ss_ptr->Get_p().clear(); + for (int i = 0; i < 4; i++) { + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p().push_back(dummy); + } + } + if (ss_ptr->Get_p().size() != 4) { + error_string = + sformatf("Expected 4 parameters to calculate a0 and a1 from two " + "activity coefficients, assemblage %d, solid solution %s", + n_user, ss_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_GAMMAS); + break; + case 6: /* distribution coefficients */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + ss_ptr->Get_p().clear(); + for (int i = 0; i < 4; i++) { + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p().push_back(dummy); + } + } + if (ss_ptr->Get_p().size() != 4) { + error_string = sformatf( + "Expected 4 parameters to calculate a0 and a1 from two " + "distribution coefficients, assemblage %d, solid solution %s", + n_user, ss_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_DIST_COEF); + break; + case 7: /* miscibility_gap */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + ss_ptr->Get_p().clear(); + for (int i = 0; i < 2; i++) { + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p().push_back(dummy); + } + } + if (ss_ptr->Get_p().size() != 2) { + error_string = + sformatf("Expected 2 miscibility gap fractions of component 2 to " + "calculate a0 and a1, assemblage %d, solid solution %s", + n_user, ss_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_MISCIBILITY); + break; + case 8: /* spinodal_gap */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + ss_ptr->Get_p().clear(); + for (int i = 0; i < 2; i++) { + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p().push_back(dummy); + } + } + if (ss_ptr->Get_p().size() != 2) { + error_string = + sformatf("Expected 2 spinodal gap fractions of component 2 to " + "calculate a0 and a1, assemblage %d, solid solution %s", + n_user, ss_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_SPINODAL); + break; + case 9: /* critical point */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + ss_ptr->Get_p().clear(); + for (int i = 0; i < 2; i++) { + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p().push_back(dummy); + } + } + if (ss_ptr->Get_p().size() != 2) { + error_string = sformatf( + "Expected fraction of component 2 and critical temperature to " + "calculate a0 and a1, assemblage %d, solid solution %s", + n_user, ss_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_CRITICAL); + break; + case 10: /* alyotropic point */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + ss_ptr->Get_p().clear(); + for (int i = 0; i < 2; i++) { + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p().push_back(dummy); + } + } + if (ss_ptr->Get_p().size() != 2) { + error_string = sformatf( + "Expected fraction of component 2 and sigma pi at alyotropic point " + "to calculate a0 and a1, assemblage %d, solid solution %s", + n_user, ss_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_ALYOTROPIC); + break; + case 12: /* tempk */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + { + cptr = next_char; + int j = 0; + if (copy_token(token, &cptr) != EMPTY) { + j = sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Set_tk(dummy); + } + if (j != 1) { + error_string = + sformatf("Expected temperature (Kelvin) for parameters, " + "assemblage %d, solid solution %s, using 298.15 K", + n_user, ss_ptr->Get_name().c_str()); + warning_msg(error_string); + ss_ptr->Set_tk(298.15); + } + } + break; + case 11: /* temp */ + case 13: /* tempc */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + { + cptr = next_char; + int j = 0; + if (copy_token(token, &cptr) != EMPTY) { + j = sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Set_tk(dummy + 298.15); + } + if (j != 1) { + error_string = + sformatf("Expected temperature (Celsius) for parameters, " + "assemblage %d, solid solution %s, using 25 C", + n_user, ss_ptr->Get_name().c_str()); + warning_msg(error_string); + ss_ptr->Set_tk(298.15); + } + } + break; + case 14: /* Thompson and Waldbaum */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + ss_ptr->Get_p().clear(); + for (int i = 0; i < 2; i++) { + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p().push_back(dummy); + } + } + if (ss_ptr->Get_p().size() != 2) { + error_string = + sformatf("Expected Wg2 and Wg1 Thompson-Waldbaum parameters to " + "calculate a0 and a1, assemblage %d, solid solution %s", + n_user, ss_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_WALDBAUM); + break; + case 15: /* Margules */ + if (!ss_ptr) { + error_msg("Solid solution name has not been defined", CONTINUE); + break; + } + cptr = next_char; + ss_ptr->Get_p().clear(); + for (int i = 0; i < 2; i++) { + if (copy_token(token, &cptr) != EMPTY) { + (void)sscanf(token.c_str(), SCANFORMAT, &dummy); + ss_ptr->Get_p().push_back(dummy); + } + } + if (ss_ptr->Get_p().size() != 2) { + error_string = + sformatf("Expected alpha2 and alpha3 Margules parameters to " + "calculate a0 and a1, assemblage %d, solid solution %s", + n_user, ss_ptr->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + ss_ptr->Set_input_case(cxxSS::SS_PARM_MARGULES); + break; + case 16: /* comp1 */ - // add last ss and clean up - if (comp1_ptr) - comps.insert(comps.begin(), *comp1_ptr); - if (comp0_ptr) - comps.insert(comps.begin(), *comp0_ptr); - if (ss_ptr != NULL && comps.size() > 0) - { - ss_ptr->Set_ss_comps(comps); - } - if (ss_ptr != NULL && ss_ptr->Get_name().size() > 0) - { - temp_ss_assemblage.Get_SSs()[ss_ptr->Get_name()] = *ss_ptr; - } - delete ss_ptr; - ss_ptr = NULL; - comps.clear(); - delete comp0_ptr; - delete comp1_ptr; - comp0_ptr = comp1_ptr = NULL; + /* + * Read phase name of component + */ + delete comp0_ptr; + comp0_ptr = new cxxSScomp; + cptr = next_char; + copy_token(token, &cptr); + comp0_ptr->Set_name(token); + /* + * Read moles of component + */ + if (copy_token(token, &cptr) == EMPTY) { + comp0_ptr->Set_moles(NAN); + } else { + int j = sscanf(token.c_str(), SCANFORMAT, &dummy); + comp0_ptr->Set_moles(dummy); + if (j != 1) { + error_msg("Expected moles of solid solution.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + } + break; + case 17: /* comp2 */ + delete comp1_ptr; + comp1_ptr = new cxxSScomp; + /* + * Read phase name of component + */ + cptr = next_char; + copy_token(token, &cptr); + comp1_ptr->Set_name(token); + /* + * Read moles of component + */ + if (copy_token(token, &cptr) == EMPTY) { + comp1_ptr->Set_moles(NAN); + } else { + int j = sscanf(token.c_str(), SCANFORMAT, &dummy); + comp1_ptr->Set_moles(dummy); + if (j != 1) { + error_msg("Expected moles of solid solution.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + } + break; + /* + * New solid solution + */ + case OPTION_DEFAULT: + if (ss_ptr) { + if (comp1_ptr) { + comps.insert(comps.begin(), *comp1_ptr); + } + if (comp0_ptr) { + comps.insert(comps.begin(), *comp0_ptr); + } + ss_ptr->Set_ss_comps(comps); + temp_ss_assemblage.Get_SSs()[ss_ptr->Get_name()] = *ss_ptr; + delete ss_ptr; + ss_ptr = NULL; + comps.clear(); + delete comp0_ptr; + delete comp1_ptr; + comp0_ptr = comp1_ptr = NULL; + } + ss_ptr = new cxxSS; + /* + * Read solid solution name + */ + cptr = line; + copy_token(token, &cptr); + ss_ptr->Set_name(token); + ss_ptr->Set_total_moles(0.0); + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } - // check non ideal ss - std::vector ss_v; - for (size_t i = 0; i < ss_v.size(); i++) - { - if (ss_v[i]->Get_p()[0] != 0.0 || - ss_v[i]->Get_p()[1] != 0.0) - { - if (ss_v[i]->Get_ss_comps().size() != 2) - { - error_string = sformatf( - "Solid solution, %s, is nonideal. Must define exactly two components (-comp1 and -comp2).", - ss_v[i]->Get_name().c_str()); - error_msg(error_string, CONTINUE); - input_error++; - } - } - } + // add last ss and clean up + if (comp1_ptr) + comps.insert(comps.begin(), *comp1_ptr); + if (comp0_ptr) + comps.insert(comps.begin(), *comp0_ptr); + if (ss_ptr != NULL && comps.size() > 0) { + ss_ptr->Set_ss_comps(comps); + } + if (ss_ptr != NULL && ss_ptr->Get_name().size() > 0) { + temp_ss_assemblage.Get_SSs()[ss_ptr->Get_name()] = *ss_ptr; + } + delete ss_ptr; + ss_ptr = NULL; + comps.clear(); + delete comp0_ptr; + delete comp1_ptr; + comp0_ptr = comp1_ptr = NULL; - // Add to map - Rxn_ss_assemblage_map[n_user] = temp_ss_assemblage; - Rxn_new_ss_assemblage.insert(n_user); - return (return_value); + // check non ideal ss + std::vector ss_v; + for (size_t i = 0; i < ss_v.size(); i++) { + if (ss_v[i]->Get_p()[0] != 0.0 || ss_v[i]->Get_p()[1] != 0.0) { + if (ss_v[i]->Get_ss_comps().size() != 2) { + error_string = sformatf("Solid solution, %s, is nonideal. Must define " + "exactly two components (-comp1 and -comp2).", + ss_v[i]->Get_name().c_str()); + error_msg(error_string, CONTINUE); + input_error++; + } + } + } + + // Add to map + Rxn_ss_assemblage_map[n_user] = temp_ss_assemblage; + Rxn_new_ss_assemblage.insert(n_user); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_llnl_aqueous_model_parameters(void) +int Phreeqc::read_llnl_aqueous_model_parameters(void) /* ---------------------------------------------------------------------- */ { - /* - * Reads aqueous model parameters - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - int return_value, opt; - const char* next_char; - const char* opt_list[] = { - "temperatures", /* 0 */ - "temperature", /* 1 */ - "temp", /* 2 */ - "adh", /* 3 */ - "debye_huckel_a", /* 4 */ - "dh_a", /* 5 */ - "bdh", /* 6 */ - "debye_huckel_b", /* 7 */ - "dh_b", /* 8 */ - "bdot", /* 9 */ - "b_dot", /* 10 */ - "c_co2", /* 11 */ - "co2_coefs" /* 12 */ - }; - int count_opt_list = 13; - /* - * Initialize - */ - /* - * Read aqueous model parameters - */ - return_value = UNKNOWN; - int opt_save = OPTION_DEFAULT; - opt_save = OPTION_DEFAULT; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_DEFAULT: - case OPTION_ERROR: - input_error++; - error_msg - ("Unknown input in LLNL_AQUEOUS_MODEL_PARAMETERS keyword.", - CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* temperatures */ - case 1: /* temperature */ - case 2: /* temp */ - { - std::istringstream iss(next_char); - while (iss >> dummy) - { - llnl_temp.push_back(dummy); - } - opt_save = 2; - } - break; - case 3: /* adh */ - case 4: /* debye_huckel_a */ - case 5: /* dh_a */ - { - std::istringstream iss(next_char); - while (iss >> dummy) - { - llnl_adh.push_back(dummy); - } - opt_save = 5; - } - break; - case 6: /* bdh */ - case 7: /* debye_huckel_b */ - case 8: /* dh_b */ - { - std::istringstream iss(next_char); - while (iss >> dummy) - { - llnl_bdh.push_back(dummy); - } - opt_save = 8; - } - break; - case 9: /* bdot */ - case 10: /* b_dot */ - { - std::istringstream iss(next_char); - while (iss >> dummy) - { - llnl_bdot.push_back(dummy); - } - opt_save = 10; - } - break; - case 11: /* c_co2 */ - case 12: /* co2_coefs */ - { - std::istringstream iss(next_char); - while (iss >> dummy) - { - llnl_co2_coefs.push_back(dummy); - } - opt_save = 12; - } - break; - } - return_value = check_line_return; - if (return_value == EOF || return_value == KEYWORD) - break; - } - /* check consistency */ - if ((llnl_temp.size() == 0) || - (llnl_temp.size() != llnl_adh.size()) || - (llnl_temp.size() != llnl_bdh.size()) || - (llnl_temp.size() != llnl_bdot.size())) - { - error_msg - ("Must define equal number (>0) of temperatures, dh_a, dh_b, and bdot parameters\nin LLNL_AQUEOUS_MODEL", - CONTINUE); - input_error++; - } - if (llnl_co2_coefs.size() != 5) - { - error_msg - ("Must define 5 CO2 activity coefficient parameters in LLNL_AQUEOUS_MODEL", - CONTINUE); - input_error++; - } - for (size_t i = 1; i < llnl_temp.size(); i++) - { - if (llnl_temp[i - 1] > llnl_temp[i]) - { - error_msg - ("Temperatures must be in ascending order in LLNL_AQUEOUS_MODEL", - CONTINUE); - input_error++; - } - } + /* + * Reads aqueous model parameters + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ + int return_value, opt; + const char *next_char; + const char *opt_list[] = { + "temperatures", /* 0 */ + "temperature", /* 1 */ + "temp", /* 2 */ + "adh", /* 3 */ + "debye_huckel_a", /* 4 */ + "dh_a", /* 5 */ + "bdh", /* 6 */ + "debye_huckel_b", /* 7 */ + "dh_b", /* 8 */ + "bdot", /* 9 */ + "b_dot", /* 10 */ + "c_co2", /* 11 */ + "co2_coefs" /* 12 */ + }; + int count_opt_list = 13; + /* + * Initialize + */ + /* + * Read aqueous model parameters + */ + return_value = UNKNOWN; + int opt_save = OPTION_DEFAULT; + opt_save = OPTION_DEFAULT; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_DEFAULT: + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in LLNL_AQUEOUS_MODEL_PARAMETERS keyword.", + CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* temperatures */ + case 1: /* temperature */ + case 2: /* temp */ + { + std::istringstream iss(next_char); + while (iss >> dummy) { + llnl_temp.push_back(dummy); + } + opt_save = 2; + } break; + case 3: /* adh */ + case 4: /* debye_huckel_a */ + case 5: /* dh_a */ + { + std::istringstream iss(next_char); + while (iss >> dummy) { + llnl_adh.push_back(dummy); + } + opt_save = 5; + } break; + case 6: /* bdh */ + case 7: /* debye_huckel_b */ + case 8: /* dh_b */ + { + std::istringstream iss(next_char); + while (iss >> dummy) { + llnl_bdh.push_back(dummy); + } + opt_save = 8; + } break; + case 9: /* bdot */ + case 10: /* b_dot */ + { + std::istringstream iss(next_char); + while (iss >> dummy) { + llnl_bdot.push_back(dummy); + } + opt_save = 10; + } break; + case 11: /* c_co2 */ + case 12: /* co2_coefs */ + { + std::istringstream iss(next_char); + while (iss >> dummy) { + llnl_co2_coefs.push_back(dummy); + } + opt_save = 12; + } break; + } + return_value = check_line_return; + if (return_value == EOF || return_value == KEYWORD) + break; + } + /* check consistency */ + if ((llnl_temp.size() == 0) || (llnl_temp.size() != llnl_adh.size()) || + (llnl_temp.size() != llnl_bdh.size()) || + (llnl_temp.size() != llnl_bdot.size())) { + error_msg("Must define equal number (>0) of temperatures, dh_a, dh_b, and " + "bdot parameters\nin LLNL_AQUEOUS_MODEL", + CONTINUE); + input_error++; + } + if (llnl_co2_coefs.size() != 5) { + error_msg("Must define 5 CO2 activity coefficient parameters in " + "LLNL_AQUEOUS_MODEL", + CONTINUE); + input_error++; + } + for (size_t i = 1; i < llnl_temp.size(); i++) { + if (llnl_temp[i - 1] > llnl_temp[i]) { + error_msg("Temperatures must be in ascending order in LLNL_AQUEOUS_MODEL", + CONTINUE); + input_error++; + } + } - return (return_value); + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -next_keyword_or_option(const char **opt_list, int count_opt_list) +int Phreeqc::next_keyword_or_option(const char **opt_list, int count_opt_list) /* ---------------------------------------------------------------------- */ { -/* - * Reads to next keyword or option or eof - * - * Returns: - * KEYWORD - * OPTION - * EOF - */ - int opt; - const char* next_char; + /* + * Reads to next keyword or option or eof + * + * Returns: + * KEYWORD + * OPTION + * EOF + */ + int opt; + const char *next_char; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_EOF) - { /* end of file */ - break; - } - else if (opt == OPTION_KEYWORD) - { /* keyword */ - break; - } - else if (opt >= 0 && opt < count_opt_list) - { - break; - } - else - { - error_msg("Expected a keyword or option.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - } - } - return (opt); + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_EOF) { /* end of file */ + break; + } else if (opt == OPTION_KEYWORD) { /* keyword */ + break; + } else if (opt >= 0 && opt < count_opt_list) { + break; + } else { + error_msg("Expected a keyword or option.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + } + } + return (opt); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_named_logk(void) +int Phreeqc::read_named_logk(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads K's that can be used to calculate K's for species - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ + /* + * Reads K's that can be used to calculate K's for species + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance concentrations + * ERROR if error occurred reading data + * + */ - int l; - int i, empty; - class logk *logk_ptr; - char token[MAX_LENGTH]; + int l; + int i, empty; + class logk *logk_ptr; + char token[MAX_LENGTH]; - int return_value, opt, opt_save; - const char* next_char; - const char *opt_list[] = { - "log_k", /* 0 */ - "logk", /* 1 */ - "delta_h", /* 2 */ - "deltah", /* 3 */ - "analytical_expression", /* 4 */ - "a_e", /* 5 */ - "ae", /* 6 */ - "ln_alpha1000", /* 7 */ - "add_logk", /* 8 */ - "add_log_k", /* 9 */ - "vm" /* 10 */ - }; - int count_opt_list = 11; - logk_ptr = NULL; -/* - * Read name followed by options - */ - opt_save = OPTION_DEFAULT; - return_value = UNKNOWN; - for (;;) - { - opt = get_option(opt_list, count_opt_list, &next_char); - if (opt == OPTION_DEFAULT) - { - opt = opt_save; - } - opt_save = OPTION_DEFAULT; - switch (opt) - { - case OPTION_EOF: /* end of file */ - return_value = EOF; - break; - case OPTION_KEYWORD: /* keyword */ - return_value = KEYWORD; - break; - case OPTION_ERROR: - input_error++; - error_msg("Unknown input in SPECIES keyword.", CONTINUE); - error_msg(line_save, CONTINUE); - break; - case 0: /* log_k */ - case 1: /* logk */ - if (logk_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_log_k_only(next_char, &logk_ptr->log_k[0]); - logk_copy2orig(logk_ptr); - opt_save = OPTION_DEFAULT; - break; - case 2: /* delta_h */ - case 3: /* deltah */ - if (logk_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_delta_h_only(next_char, &logk_ptr->log_k[1], - &logk_ptr->original_units); - logk_copy2orig(logk_ptr); - opt_save = OPTION_DEFAULT; - break; - case 4: /* analytical_expression */ - case 5: /* a_e */ - case 6: /* ae */ - if (logk_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_analytical_expression_only(next_char, &(logk_ptr->log_k[T_A1])); - logk_copy2orig(logk_ptr); - opt_save = OPTION_DEFAULT; - break; - case 7: /* ln_alpha1000 */ - if (logk_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - empty = TRUE; - for (i = T_A1; i <= T_A6; i++) - { - if (logk_ptr->log_k[i] != 0.0) - { - empty = FALSE; - logk_ptr->log_k[i] = 0.0; - } - } - if (empty == FALSE) - { - error_string = sformatf( - "Analytical expression previously defined for %s in NAMED_EXPRESSIONS\nAnalytical expression will be overwritten.", - logk_ptr->name); - warning_msg(error_string); - } - read_analytical_expression_only(next_char, &(logk_ptr->log_k[T_A1])); - for (i = T_A1; i < T_A6; i++) - { - logk_ptr->log_k[i] /= 1000. * LOG_10; - } - logk_copy2orig(logk_ptr); - opt_save = OPTION_DEFAULT; - break; - case 8: /* add_logk */ - case 9: /* add_log_k */ - { - if (logk_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - size_t count_add_logk = logk_ptr->add_logk.size(); - logk_ptr->add_logk.resize(count_add_logk + 1); - /* read name */ - if (copy_token(token, &next_char, &i) == EMPTY) - { - input_error++; - error_string = sformatf( - "Expected the name of a NAMED_EXPRESSION."); - error_msg(error_string, CONTINUE); - break; - } - logk_ptr->add_logk[count_add_logk].name = - string_hsave(token); - /* read coef */ - i = sscanf(next_char, SCANFORMAT, - &logk_ptr->add_logk[count_add_logk].coef); - if (i <= 0) - { - logk_ptr->add_logk[count_add_logk].coef = 1; - } - opt_save = OPTION_DEFAULT; - } - break; - case 10: /* vm, molar volume */ - if (logk_ptr == NULL) - { - error_string = sformatf( - "No reaction defined before option, %s.", - opt_list[opt]); - error_msg(error_string, CONTINUE); - input_error++; - break; - } - read_vm_only(next_char, &logk_ptr->log_k[vm0], - &logk_ptr->original_deltav_units); - logk_copy2orig(logk_ptr); - opt_save = OPTION_DEFAULT; - break; - case OPTION_DEFAULT: -/* - * Get space for logk information - */ - logk_ptr = NULL; - copy_token(token, &next_char, &l); + int return_value, opt, opt_save; + const char *next_char; + const char *opt_list[] = { + "log_k", /* 0 */ + "logk", /* 1 */ + "delta_h", /* 2 */ + "deltah", /* 3 */ + "analytical_expression", /* 4 */ + "a_e", /* 5 */ + "ae", /* 6 */ + "ln_alpha1000", /* 7 */ + "add_logk", /* 8 */ + "add_log_k", /* 9 */ + "vm" /* 10 */ + }; + int count_opt_list = 11; + logk_ptr = NULL; + /* + * Read name followed by options + */ + opt_save = OPTION_DEFAULT; + return_value = UNKNOWN; + for (;;) { + opt = get_option(opt_list, count_opt_list, &next_char); + if (opt == OPTION_DEFAULT) { + opt = opt_save; + } + opt_save = OPTION_DEFAULT; + switch (opt) { + case OPTION_EOF: /* end of file */ + return_value = EOF; + break; + case OPTION_KEYWORD: /* keyword */ + return_value = KEYWORD; + break; + case OPTION_ERROR: + input_error++; + error_msg("Unknown input in SPECIES keyword.", CONTINUE); + error_msg(line_save, CONTINUE); + break; + case 0: /* log_k */ + case 1: /* logk */ + if (logk_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_log_k_only(next_char, &logk_ptr->log_k[0]); + logk_copy2orig(logk_ptr); + opt_save = OPTION_DEFAULT; + break; + case 2: /* delta_h */ + case 3: /* deltah */ + if (logk_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_delta_h_only(next_char, &logk_ptr->log_k[1], + &logk_ptr->original_units); + logk_copy2orig(logk_ptr); + opt_save = OPTION_DEFAULT; + break; + case 4: /* analytical_expression */ + case 5: /* a_e */ + case 6: /* ae */ + if (logk_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_analytical_expression_only(next_char, &(logk_ptr->log_k[T_A1])); + logk_copy2orig(logk_ptr); + opt_save = OPTION_DEFAULT; + break; + case 7: /* ln_alpha1000 */ + if (logk_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + empty = TRUE; + for (i = T_A1; i <= T_A6; i++) { + if (logk_ptr->log_k[i] != 0.0) { + empty = FALSE; + logk_ptr->log_k[i] = 0.0; + } + } + if (empty == FALSE) { + error_string = sformatf( + "Analytical expression previously defined for %s in " + "NAMED_EXPRESSIONS\nAnalytical expression will be overwritten.", + logk_ptr->name); + warning_msg(error_string); + } + read_analytical_expression_only(next_char, &(logk_ptr->log_k[T_A1])); + for (i = T_A1; i < T_A6; i++) { + logk_ptr->log_k[i] /= 1000. * LOG_10; + } + logk_copy2orig(logk_ptr); + opt_save = OPTION_DEFAULT; + break; + case 8: /* add_logk */ + case 9: /* add_log_k */ + { + if (logk_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + size_t count_add_logk = logk_ptr->add_logk.size(); + logk_ptr->add_logk.resize(count_add_logk + 1); + /* read name */ + if (copy_token(token, &next_char, &i) == EMPTY) { + input_error++; + error_string = sformatf("Expected the name of a NAMED_EXPRESSION."); + error_msg(error_string, CONTINUE); + break; + } + logk_ptr->add_logk[count_add_logk].name = string_hsave(token); + /* read coef */ + i = sscanf(next_char, SCANFORMAT, + &logk_ptr->add_logk[count_add_logk].coef); + if (i <= 0) { + logk_ptr->add_logk[count_add_logk].coef = 1; + } + opt_save = OPTION_DEFAULT; + } break; + case 10: /* vm, molar volume */ + if (logk_ptr == NULL) { + error_string = + sformatf("No reaction defined before option, %s.", opt_list[opt]); + error_msg(error_string, CONTINUE); + input_error++; + break; + } + read_vm_only(next_char, &logk_ptr->log_k[vm0], + &logk_ptr->original_deltav_units); + logk_copy2orig(logk_ptr); + opt_save = OPTION_DEFAULT; + break; + case OPTION_DEFAULT: + /* + * Get space for logk information + */ + logk_ptr = NULL; + copy_token(token, &next_char, &l); - logk_ptr = logk_store(token, TRUE); -/* - * Get pointer to each species in the reaction, store new species if necessary - */ - opt_save = OPTION_DEFAULT; - break; - } - if (return_value == EOF || return_value == KEYWORD) - break; - } - return (return_value); + logk_ptr = logk_store(token, TRUE); + /* + * Get pointer to each species in the reaction, store new species if + * necessary + */ + opt_save = OPTION_DEFAULT; + break; + } + if (return_value == EOF || return_value == KEYWORD) + break; + } + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_copy(void) +int Phreeqc::read_copy(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads solution, - * equilibrium_phases, - * exchange, - * surface, - * solid_solution, - * gas_phase, - * kinetics, - * mix, - * reaction, - * reaction_temperature - * - */ - int i, l, n, n_user, n_user_start, n_user_end, return_value; - const char* cptr; - char token[MAX_LENGTH], token1[MAX_LENGTH], nonkeyword[MAX_LENGTH]; -/* - * Read "copy" - */ - cptr = line; - copy_token(token, &cptr, &l); -/* - * Read keyword - */ - copy_token(token, &cptr, &l); - check_key(token); + /* + * Reads solution, + * equilibrium_phases, + * exchange, + * surface, + * solid_solution, + * gas_phase, + * kinetics, + * mix, + * reaction, + * reaction_temperature + * + */ + int i, l, n, n_user, n_user_start, n_user_end, return_value; + const char *cptr; + char token[MAX_LENGTH], token1[MAX_LENGTH], nonkeyword[MAX_LENGTH]; + /* + * Read "copy" + */ + cptr = line; + copy_token(token, &cptr, &l); + /* + * Read keyword + */ + copy_token(token, &cptr, &l); + check_key(token); - switch (next_keyword) - { - case Keywords::KEY_NONE: /* Have not read line with keyword */ - Utilities::strcpy_safe(nonkeyword, MAX_LENGTH, token); - break; - case Keywords::KEY_SOLUTION: /* Solution */ - case Keywords::KEY_EQUILIBRIUM_PHASES: /* Pure phases */ - case Keywords::KEY_REACTION: /* Reaction */ - case Keywords::KEY_MIX: /* Mix */ - case Keywords::KEY_EXCHANGE: /* Ex */ - case Keywords::KEY_SURFACE: /* Surface */ - case Keywords::KEY_REACTION_TEMPERATURE: /* Temperature */ - case Keywords::KEY_REACTION_PRESSURE: /* Pressure */ - case Keywords::KEY_GAS_PHASE: /* Gas */ - case Keywords::KEY_KINETICS: /* Kinetics */ - case Keywords::KEY_SOLID_SOLUTIONS: /* solid_solutions */ - break; - default: - input_error++; - error_msg - ("Expecting keyword solution, mix, kinetics, reaction, reaction_pressure, reaction_temperature, equilibrium_phases, exchange, surface, gas_phase, or solid_solutions, or cell.", - CONTINUE); - error_msg(line_save, CONTINUE); - check_line("End of use", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - return (ERROR); - } -/* - * Read source index - */ - Utilities::strcpy_safe(token1, MAX_LENGTH, token); - i = copy_token(token, &cptr, &l); - if (i == DIGIT) - { - (void)sscanf(token, "%d", &n_user); - //if (n_user < 0) - //{ - // error_msg("Source index number must be a positive integer.", - // CONTINUE); - // error_msg(line_save, CONTINUE); - // input_error++; - // return (ERROR); - //} - //if (strstr(token, "-") != NULL) - //{ - // error_msg - // ("COPY does not accept a range of numbers for source index", - // CONTINUE); - // error_msg(line_save, CONTINUE); - // input_error++; - // return (ERROR); - //} - } - else - { - error_msg("Source index number must be an integer.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - return (ERROR); - } -/* - * Read target index or range of indices - */ - i = copy_token(token, &cptr, &l); - if (i == DIGIT) - { - replace("-", " ", &token[1]); - n = sscanf(token, "%d%d", &n_user_start, &n_user_end); - if (n == 1) - { - n_user_end = n_user_start; - } - } - else - { - error_msg("Target index number must be an integer.", - CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - return (ERROR); - } + switch (next_keyword) { + case Keywords::KEY_NONE: /* Have not read line with keyword */ + Utilities::strcpy_safe(nonkeyword, MAX_LENGTH, token); + break; + case Keywords::KEY_SOLUTION: /* Solution */ + case Keywords::KEY_EQUILIBRIUM_PHASES: /* Pure phases */ + case Keywords::KEY_REACTION: /* Reaction */ + case Keywords::KEY_MIX: /* Mix */ + case Keywords::KEY_EXCHANGE: /* Ex */ + case Keywords::KEY_SURFACE: /* Surface */ + case Keywords::KEY_REACTION_TEMPERATURE: /* Temperature */ + case Keywords::KEY_REACTION_PRESSURE: /* Pressure */ + case Keywords::KEY_GAS_PHASE: /* Gas */ + case Keywords::KEY_KINETICS: /* Kinetics */ + case Keywords::KEY_SOLID_SOLUTIONS: /* solid_solutions */ + break; + default: + input_error++; + error_msg("Expecting keyword solution, mix, kinetics, reaction, " + "reaction_pressure, reaction_temperature, equilibrium_phases, " + "exchange, surface, gas_phase, or solid_solutions, or cell.", + CONTINUE); + error_msg(line_save, CONTINUE); + check_line("End of use", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + return (ERROR); + } + /* + * Read source index + */ + Utilities::strcpy_safe(token1, MAX_LENGTH, token); + i = copy_token(token, &cptr, &l); + if (i == DIGIT) { + (void)sscanf(token, "%d", &n_user); + // if (n_user < 0) + //{ + // error_msg("Source index number must be a positive integer.", + // CONTINUE); + // error_msg(line_save, CONTINUE); + // input_error++; + // return (ERROR); + // } + // if (strstr(token, "-") != NULL) + //{ + // error_msg + // ("COPY does not accept a range of numbers for source index", + // CONTINUE); + // error_msg(line_save, CONTINUE); + // input_error++; + // return (ERROR); + // } + } else { + error_msg("Source index number must be an integer.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + return (ERROR); + } + /* + * Read target index or range of indices + */ + i = copy_token(token, &cptr, &l); + if (i == DIGIT) { + replace("-", " ", &token[1]); + n = sscanf(token, "%d%d", &n_user_start, &n_user_end); + if (n == 1) { + n_user_end = n_user_start; + } + } else { + error_msg("Target index number must be an integer.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + return (ERROR); + } - switch (next_keyword) - { - case Keywords::KEY_NONE: - str_tolower(nonkeyword); - if (strstr(nonkeyword, "cell") != nonkeyword) - { - error_msg("Unknown input in COPY data block.", CONTINUE); - error_msg(line_save, CONTINUE); - input_error++; - return (ERROR); - } - copier_add(©_solution, n_user, n_user_start, n_user_end); - copier_add(©_pp_assemblage, n_user, n_user_start, n_user_end); - copier_add(©_reaction, n_user, n_user_start, n_user_end); - copier_add(©_mix, n_user, n_user_start, n_user_end); - copier_add(©_exchange, n_user, n_user_start, n_user_end); - copier_add(©_surface, n_user, n_user_start, n_user_end); - copier_add(©_temperature, n_user, n_user_start, n_user_end); - copier_add(©_pressure, n_user, n_user_start, n_user_end); - copier_add(©_gas_phase, n_user, n_user_start, n_user_end); - copier_add(©_kinetics, n_user, n_user_start, n_user_end); - copier_add(©_ss_assemblage, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_SOLUTION: /* Solution */ - copier_add(©_solution, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_EQUILIBRIUM_PHASES: /* Pure phases */ - copier_add(©_pp_assemblage, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_REACTION: /* Reaction */ - copier_add(©_reaction, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_MIX: /* Mix */ - copier_add(©_mix, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_EXCHANGE: /* Ex */ - copier_add(©_exchange, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_SURFACE: /* Surface */ - copier_add(©_surface, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_REACTION_TEMPERATURE: /* Temperature */ - copier_add(©_temperature, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_REACTION_PRESSURE: /* Pressure */ - copier_add(©_pressure, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_GAS_PHASE: /* Gas */ - copier_add(©_gas_phase, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_KINETICS: /* Kinetics */ - copier_add(©_kinetics, n_user, n_user_start, n_user_end); - break; - case Keywords::KEY_SOLID_SOLUTIONS: /* solid_solutions */ - copier_add(©_ss_assemblage, n_user, n_user_start, n_user_end); - break; - default: - error_msg("Error in switch for READ_COPY.", STOP); - break; - } - return_value = check_line("End of COPY", FALSE, TRUE, TRUE, TRUE); - /* empty, eof, keyword, print */ - return (return_value); + switch (next_keyword) { + case Keywords::KEY_NONE: + str_tolower(nonkeyword); + if (strstr(nonkeyword, "cell") != nonkeyword) { + error_msg("Unknown input in COPY data block.", CONTINUE); + error_msg(line_save, CONTINUE); + input_error++; + return (ERROR); + } + copier_add(©_solution, n_user, n_user_start, n_user_end); + copier_add(©_pp_assemblage, n_user, n_user_start, n_user_end); + copier_add(©_reaction, n_user, n_user_start, n_user_end); + copier_add(©_mix, n_user, n_user_start, n_user_end); + copier_add(©_exchange, n_user, n_user_start, n_user_end); + copier_add(©_surface, n_user, n_user_start, n_user_end); + copier_add(©_temperature, n_user, n_user_start, n_user_end); + copier_add(©_pressure, n_user, n_user_start, n_user_end); + copier_add(©_gas_phase, n_user, n_user_start, n_user_end); + copier_add(©_kinetics, n_user, n_user_start, n_user_end); + copier_add(©_ss_assemblage, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_SOLUTION: /* Solution */ + copier_add(©_solution, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_EQUILIBRIUM_PHASES: /* Pure phases */ + copier_add(©_pp_assemblage, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_REACTION: /* Reaction */ + copier_add(©_reaction, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_MIX: /* Mix */ + copier_add(©_mix, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_EXCHANGE: /* Ex */ + copier_add(©_exchange, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_SURFACE: /* Surface */ + copier_add(©_surface, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_REACTION_TEMPERATURE: /* Temperature */ + copier_add(©_temperature, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_REACTION_PRESSURE: /* Pressure */ + copier_add(©_pressure, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_GAS_PHASE: /* Gas */ + copier_add(©_gas_phase, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_KINETICS: /* Kinetics */ + copier_add(©_kinetics, n_user, n_user_start, n_user_end); + break; + case Keywords::KEY_SOLID_SOLUTIONS: /* solid_solutions */ + copier_add(©_ss_assemblage, n_user, n_user_start, n_user_end); + break; + default: + error_msg("Error in switch for READ_COPY.", STOP); + break; + } + return_value = check_line("End of COPY", FALSE, TRUE, TRUE, TRUE); + /* empty, eof, keyword, print */ + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_reaction_pressure(void) +int Phreeqc::read_reaction_pressure(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads REACTION_PRESSURE data block - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - assert(!reading_database()); + /* + * Reads REACTION_PRESSURE data block + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance + * concentrations ERROR if error occurred reading data + * + */ + assert(!reading_database()); - // Make instance, set n_user, n_user_end, description - cxxPressure atm(this->phrq_io); - const char* cptr = line; + // Make instance, set n_user, n_user_end, description + cxxPressure atm(this->phrq_io); + const char *cptr = line; - atm.read_number_description(cptr); - int n_user = atm.Get_n_user(); - /* - * Make parser - */ - CParser parser(this->phrq_io); - if (pr.echo_input == FALSE) parser.set_echo_file(CParser::EO_NONE); - atm.read(parser); - if (atm.Get_base_error_count() == 0) - { - Rxn_pressure_map[n_user] = atm; - } + atm.read_number_description(cptr); + int n_user = atm.Get_n_user(); + /* + * Make parser + */ + CParser parser(this->phrq_io); + if (pr.echo_input == FALSE) + parser.set_echo_file(CParser::EO_NONE); + atm.read(parser); + if (atm.Get_base_error_count() == 0) { + Rxn_pressure_map[n_user] = atm; + } - if (use.Get_pressure_in() == FALSE) - { - use.Set_pressure_in(true); - use.Set_n_pressure_user(atm.Get_n_user()); - } + if (use.Get_pressure_in() == FALSE) { + use.Set_pressure_in(true); + use.Set_n_pressure_user(atm.Get_n_user()); + } - // Make copies if necessary - if (atm.Get_n_user_end() > n_user) - { - int i; - for (i = n_user + 1; i <= atm.Get_n_user_end(); i++) - { - Utilities::Rxn_copy(Rxn_pressure_map, n_user, i); - } - } + // Make copies if necessary + if (atm.Get_n_user_end() > n_user) { + int i; + for (i = n_user + 1; i <= atm.Get_n_user_end(); i++) { + Utilities::Rxn_copy(Rxn_pressure_map, n_user, i); + } + } - return cleanup_after_parser(parser); + return cleanup_after_parser(parser); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_reaction_pressure_raw(void) +int Phreeqc::read_reaction_pressure_raw(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads REACTION_PRESSURE_RAW data block - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - assert(!reading_database()); + /* + * Reads REACTION_PRESSURE_RAW data block + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance + * concentrations ERROR if error occurred reading data + * + */ + assert(!reading_database()); - cxxPressure atm(this->phrq_io); - /* - * Make parser - */ - CParser parser(this->phrq_io); - if (pr.echo_input == FALSE) parser.set_echo_file(CParser::EO_NONE); - atm.read_raw(parser); + cxxPressure atm(this->phrq_io); + /* + * Make parser + */ + CParser parser(this->phrq_io); + if (pr.echo_input == FALSE) + parser.set_echo_file(CParser::EO_NONE); + atm.read_raw(parser); - // Store - if (atm.Get_base_error_count() == 0) - { - Rxn_pressure_map[atm.Get_n_user()] = atm; - } + // Store + if (atm.Get_base_error_count() == 0) { + Rxn_pressure_map[atm.Get_n_user()] = atm; + } - // Make copies if necessary + // Make copies if necessary - Utilities::Rxn_copies(Rxn_pressure_map, atm.Get_n_user(), atm.Get_n_user_end()); + Utilities::Rxn_copies(Rxn_pressure_map, atm.Get_n_user(), + atm.Get_n_user_end()); - - return cleanup_after_parser(parser); + return cleanup_after_parser(parser); } -int Phreeqc:: -cleanup_after_parser(CParser &parser) -{ - // check_key sets next_keyword - if (parser.get_m_line_type() == PHRQ_io::LT_EOF) - { - Utilities::strcpy_safe(line, max_line, ""); - Utilities::strcpy_safe(line_save, max_line, ""); - next_keyword = Keywords::KEY_END; - return(TRUE); - } - int return_value = check_key(parser.line().c_str()); +int Phreeqc::cleanup_after_parser(CParser &parser) { + // check_key sets next_keyword + if (parser.get_m_line_type() == PHRQ_io::LT_EOF) { + Utilities::strcpy_safe(line, max_line, ""); + Utilities::strcpy_safe(line_save, max_line, ""); + next_keyword = Keywords::KEY_END; + return (TRUE); + } + int return_value = check_key(parser.line().c_str()); - // copy parser line to line and line_save - // make sure there is enough space - size_t l1 = strlen(parser.line().c_str()) + 1; - size_t l2 = strlen(parser.line_save().c_str()) + 1; - size_t l = (l1 > l2) ? l1 : l2; - if (l >= (size_t) max_line) - { - max_line = (int) l * 2; - line_save = (char *) PHRQ_realloc(line_save, - (size_t) max_line * sizeof(char)); - if (line_save == NULL) - malloc_error(); - line = (char *) PHRQ_realloc(line, (size_t) max_line * sizeof(char)); - if (line == NULL) - malloc_error(); - } - Utilities::strcpy_safe(line, max_line, parser.line().c_str()); - Utilities::strcpy_safe(line_save, max_line, parser.line_save().c_str()); - return return_value; + // copy parser line to line and line_save + // make sure there is enough space + size_t l1 = strlen(parser.line().c_str()) + 1; + size_t l2 = strlen(parser.line_save().c_str()) + 1; + size_t l = (l1 > l2) ? l1 : l2; + if (l >= (size_t)max_line) { + max_line = (int)l * 2; + line_save = + (char *)PHRQ_realloc(line_save, (size_t)max_line * sizeof(char)); + if (line_save == NULL) + malloc_error(); + line = (char *)PHRQ_realloc(line, (size_t)max_line * sizeof(char)); + if (line == NULL) + malloc_error(); + } + Utilities::strcpy_safe(line, max_line, parser.line().c_str()); + Utilities::strcpy_safe(line_save, max_line, parser.line_save().c_str()); + return return_value; } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -read_temperature(void) +int Phreeqc::read_temperature(void) /* ---------------------------------------------------------------------- */ { -/* - * Reads REACTION_TEMPERATURE data block - * - * Arguments: - * none - * - * Returns: - * KEYWORD if keyword encountered, input_error may be incremented if - * a keyword is encountered in an unexpected position - * EOF if eof encountered while reading mass balance concentrations - * ERROR if error occurred reading data - * - */ - assert(!reading_database()); + /* + * Reads REACTION_TEMPERATURE data block + * + * Arguments: + * none + * + * Returns: + * KEYWORD if keyword encountered, input_error may be incremented if + * a keyword is encountered in an unexpected position + * EOF if eof encountered while reading mass balance + * concentrations ERROR if error occurred reading data + * + */ + assert(!reading_database()); - // Make instance, set n_user, n_user_end, description - cxxTemperature t_react(this->phrq_io); - const char* cptr = line; - t_react.read_number_description(cptr); - int n_user = t_react.Get_n_user(); - /* - * Make parser - */ - CParser parser(this->phrq_io); - if (pr.echo_input == FALSE) parser.set_echo_file(CParser::EO_NONE); - t_react.read(parser); - if (t_react.Get_base_error_count() == 0) - { - Rxn_temperature_map[n_user] = t_react; - } + // Make instance, set n_user, n_user_end, description + cxxTemperature t_react(this->phrq_io); + const char *cptr = line; + t_react.read_number_description(cptr); + int n_user = t_react.Get_n_user(); + /* + * Make parser + */ + CParser parser(this->phrq_io); + if (pr.echo_input == FALSE) + parser.set_echo_file(CParser::EO_NONE); + t_react.read(parser); + if (t_react.Get_base_error_count() == 0) { + Rxn_temperature_map[n_user] = t_react; + } - if (use.Get_temperature_in() == FALSE) - { - use.Set_temperature_in(true); - use.Set_n_temperature_user(t_react.Get_n_user()); - } + if (use.Get_temperature_in() == FALSE) { + use.Set_temperature_in(true); + use.Set_n_temperature_user(t_react.Get_n_user()); + } - // Make copies if necessary - if (t_react.Get_n_user_end() > n_user) - { - int i; - for (i = n_user + 1; i <= t_react.Get_n_user_end(); i++) - { - Utilities::Rxn_copy(Rxn_temperature_map, n_user, i); - } - } + // Make copies if necessary + if (t_react.Get_n_user_end() > n_user) { + int i; + for (i = n_user + 1; i <= t_react.Get_n_user_end(); i++) { + Utilities::Rxn_copy(Rxn_temperature_map, n_user, i); + } + } - return cleanup_after_parser(parser); + return cleanup_after_parser(parser); } diff --git a/src/phreeqcpp/sit.cpp b/src/phreeqcpp/sit.cpp index 8e9c4e8c..4f3feb53 100644 --- a/src/phreeqcpp/sit.cpp +++ b/src/phreeqcpp/sit.cpp @@ -1586,7 +1586,7 @@ PTEMP_SIT(LDBLE TK) { /* C -C SUBROUTINE TO CALUCLATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER +C SUBROUTINE TO CALCULATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER C */ LDBLE TR = 298.15; diff --git a/src/phreeqcpp/step.cpp b/src/phreeqcpp/step.cpp index be02a1f4..88d04faa 100644 --- a/src/phreeqcpp/step.cpp +++ b/src/phreeqcpp/step.cpp @@ -1,21 +1,19 @@ #include "Phreeqc.h" #include "phqalloc.h" -#include "Utils.h" -#include "StorageBin.h" -#include "Solution.h" -#include "PPassemblage.h" -#include "SSassemblage.h" -#include "SS.h" -#include "NameDouble.h" -#include "Temperature.h" -#include "cxxMix.h" #include "Exchange.h" #include "GasPhase.h" -#include "Reaction.h" +#include "NameDouble.h" #include "PPassemblage.h" +#include "Reaction.h" +#include "SS.h" #include "SSassemblage.h" +#include "Solution.h" +#include "StorageBin.h" +#include "Temperature.h" +#include "Utils.h" #include "cxxKinetics.h" +#include "cxxMix.h" #if defined(PHREEQCI_GUI) #ifdef _DEBUG @@ -26,1462 +24,1306 @@ static char THIS_FILE[] = __FILE__; #endif /* ---------------------------------------------------------------------- */ -int Phreeqc:: -step(LDBLE step_fraction) +int Phreeqc::step(LDBLE step_fraction) /* ---------------------------------------------------------------------- */ { -/* - * zero global solution, add solution or mixture, add exchange, - * add surface, add gas phase, add solid solutions, - * set temperature, and add reaction. - * Ensure all elements - * included in any of these are present in small amounts. - * Save result as n_user -1. - */ - LDBLE difftemp; - int step_number; - cxxPPassemblage *pp_assemblage_save = NULL; - cxxSSassemblage *ss_assemblage_save = NULL; -/* - * Zero out global solution data - */ + /* + * zero global solution, add solution or mixture, add exchange, + * add surface, add gas phase, add solid solutions, + * set temperature, and add reaction. + * Ensure all elements + * included in any of these are present in small amounts. + * Save result as n_user -1. + */ + LDBLE difftemp; + int step_number; + cxxPPassemblage *pp_assemblage_save = NULL; + cxxSSassemblage *ss_assemblage_save = NULL; + /* + * Zero out global solution data + */ - xsolution_zero(); -/* - * Set reaction to zero - */ - step_x = 0.0; - step_number = reaction_step; -/* - * Mixing or solution - */ - if (use.Get_mix_ptr() != NULL) - { - add_mix(use.Get_mix_ptr()); - int n = use.Get_n_mix_user_orig(); - if (n == 0 || n == count_cells + 1) - { - cxxSolution *solution_ptr = Utilities::Rxn_find(Rxn_solution_map, n); - if (solution_ptr != NULL && !solution_ptr->Get_new_def()) - potV_x = solution_ptr->Get_potV(); - } - } - else if (use.Get_solution_ptr() != NULL) - { - add_solution(use.Get_solution_ptr(), 1.0, 1.0); - potV_x = use.Get_solution_ptr()->Get_potV(); - cell_no = use.Get_n_solution_user(); - } - else - { - input_error++; - error_msg("Neither mixing nor an initial solution have " - "been defined in reaction step.", STOP); - } -/* - * Reaction - */ - if (use.Get_reaction_ptr() != NULL) - { - add_reaction( use.Get_reaction_ptr(), step_number, step_fraction); - } -/* - * Kinetics - */ - if (use.Get_kinetics_ptr() != NULL) - { - add_kinetics(use.Get_kinetics_ptr()); - } -/* - * Exchange - */ - if (use.Get_exchange_ptr() != NULL) - { - add_exchange(use.Get_exchange_ptr()); - } -/* - * Surface - */ - if (use.Get_surface_ptr() != NULL) - { - add_surface(use.Get_surface_ptr()); - } -/* - * Gases - */ - if (use.Get_gas_phase_ptr() != NULL) - { - cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr(); - add_gas_phase(gas_phase_ptr); - } -/* - * Temperature - */ - if (use.Get_temperature_ptr() != NULL) - { - cxxTemperature *t_ptr = use.Get_temperature_ptr(); - tc_x = t_ptr->Temperature_for_step(step_number); - } - if ((state == TRANSPORT) && (transport_step != 0) && - (cell > 0) && (cell != count_cells + 1)) // ** needs potV correction - { - difftemp = tc_x - cell_data[cell].temp; - cell_data[cell].temp += difftemp / tempr; - tc_x = cell_data[cell].temp; - } -/* - * Pressure - */ - if (use.Get_pressure_ptr() != NULL) - { - cxxPressure *p_ptr = use.Get_pressure_ptr(); - patm_x = p_ptr->Pressure_for_step(step_number); - } -/* - * Pure phases and solid solutions are added to avoid - * zero or negative concentrations - */ -/* - * Pure phases - */ - if (use.Get_pp_assemblage_ptr() != NULL) - { - cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); - pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr); - add_pp_assemblage(pp_assemblage_ptr); - } -/* - * Solid solutions - */ - if (use.Get_ss_assemblage_ptr() != NULL) - { - ss_assemblage_save = new cxxSSassemblage(*use.Get_ss_assemblage_ptr()); - add_ss_assemblage(use.Get_ss_assemblage_ptr()); - } -/* - * Check that elements are available for gas components, - * pure phases, and solid solutions - */ - if (use.Get_gas_phase_ptr() != NULL) - { - cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr(); - gas_phase_check(gas_phase_ptr); - } - if (use.Get_pp_assemblage_ptr() != NULL) - { - cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); - pp_assemblage_check(pp_assemblage_ptr); - } - if (use.Get_ss_assemblage_ptr() != NULL) - { - ss_assemblage_check(use.Get_ss_assemblage_ptr()); - } -/* - * Check that element moles are >= zero - */ - if (solution_check() == MASS_BALANCE) - { - /* reset moles and deltas */ - if (use.Get_pp_assemblage_ptr() != NULL) - { - Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = *pp_assemblage_save; - use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); - } - if (use.Get_ss_assemblage_ptr() != NULL) - { - Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save; - use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); - } - if (pp_assemblage_save != NULL) - { - delete pp_assemblage_save; - pp_assemblage_save = NULL; - } - if (ss_assemblage_save != NULL) - { - delete ss_assemblage_save; - ss_assemblage_save = NULL; - } - return (MASS_BALANCE); - } -/* - * Copy global into solution n_user = -1 - */ - xsolution_save(-1); - step_save_surf(-1); - step_save_exch(-1); -/* - * Clean up temporary space - */ - if (pp_assemblage_save != NULL) - { - delete pp_assemblage_save; - pp_assemblage_save = NULL; - } - if (ss_assemblage_save != NULL) - { - delete ss_assemblage_save; - ss_assemblage_save = NULL; - } - // - // Solution -1 has sum of solution/mix, exchange, surface, gas_phase - // reaction, kinetics - // - // Determine system totals, calculate maximum mineral precipitation - if (use.Get_pp_assemblage_in() || use.Get_ss_assemblage_in()) - { - cxxStorageBin sys_bin(phrq_io); - cxxSolution *sol = Utilities::Rxn_find(Rxn_solution_map, -1); - cxxSolution soln(*sol); - sys_bin.Set_Solution(-1, soln); - if (use.Get_pp_assemblage_in()) - { - sys_bin.Set_PPassemblage(-1, use.Get_pp_assemblage_ptr()); - } - if (use.Get_ss_assemblage_in()) - { - sys_bin.Set_SSassemblage(-1, *use.Get_ss_assemblage_ptr()); - } - sys_bin.Set_System(-1); - sys_bin.Get_System().totalize(this); - cxxNameDouble sys_tots = sys_bin.Get_System().Get_Totals(); - if (use.Get_pp_assemblage_in()) - { - cxxPPassemblage *pp_assemblage_ptr = sys_bin.Get_PPassemblage(-1); - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - int n; - class phase *p_ptr = phase_bsearch((it->first).c_str(), &n, FALSE); - const class elt_list *e_ptr; - LDBLE min = 1e10; - for (e_ptr = &p_ptr->next_elt[0]; e_ptr->elt != NULL; e_ptr++) - { - std::string e(e_ptr->elt->primary->elt->name); - cxxNameDouble::iterator st = sys_tots.find(e.c_str()); - if (st != sys_tots.end()) - { - LDBLE m1 = st->second / e_ptr->coef; - if (m1 < min) min = m1; - } - } - p_ptr->delta_max = min; - } - } - if (use.Get_ss_assemblage_in()) - { - cxxSSassemblage *ss_assemblage_ptr = sys_bin.Get_SSassemblage(-1); - std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); - for (size_t j = 0; j < ss_ptrs.size(); j++) - { - cxxSS * ss_ptr = ss_ptrs[j]; - for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]); - int n; - class phase *p_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &n, FALSE); + xsolution_zero(); + /* + * Set reaction to zero + */ + step_x = 0.0; + step_number = reaction_step; + /* + * Mixing or solution + */ + if (use.Get_mix_ptr() != NULL) { + add_mix(use.Get_mix_ptr()); + int n = use.Get_n_mix_user_orig(); + if (n == 0 || n == count_cells + 1) { + cxxSolution *solution_ptr = Utilities::Rxn_find(Rxn_solution_map, n); + if (solution_ptr != NULL && !solution_ptr->Get_new_def()) + potV_x = solution_ptr->Get_potV(); + } + } else if (use.Get_solution_ptr() != NULL) { + add_solution(use.Get_solution_ptr(), 1.0, 1.0); + potV_x = use.Get_solution_ptr()->Get_potV(); + cell_no = use.Get_n_solution_user(); + } else { + input_error++; + error_msg("Neither mixing nor an initial solution have " + "been defined in reaction step.", + STOP); + } + /* + * Reaction + */ + if (use.Get_reaction_ptr() != NULL) { + add_reaction(use.Get_reaction_ptr(), step_number, step_fraction); + } + /* + * Kinetics + */ + if (use.Get_kinetics_ptr() != NULL) { + add_kinetics(use.Get_kinetics_ptr()); + } + /* + * Exchange + */ + if (use.Get_exchange_ptr() != NULL) { + add_exchange(use.Get_exchange_ptr()); + } + /* + * Surface + */ + if (use.Get_surface_ptr() != NULL) { + add_surface(use.Get_surface_ptr()); + } + /* + * Gases + */ + if (use.Get_gas_phase_ptr() != NULL) { + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + add_gas_phase(gas_phase_ptr); + } + /* + * Temperature + */ + if (use.Get_temperature_ptr() != NULL) { + cxxTemperature *t_ptr = use.Get_temperature_ptr(); + tc_x = t_ptr->Temperature_for_step(step_number); + } + if ((state == TRANSPORT) && (transport_step != 0) && (cell > 0) && + (cell != count_cells + 1)) // ** needs potV correction + { + difftemp = tc_x - cell_data[cell].temp; + cell_data[cell].temp += difftemp / tempr; + tc_x = cell_data[cell].temp; + } + /* + * Pressure + */ + if (use.Get_pressure_ptr() != NULL) { + cxxPressure *p_ptr = use.Get_pressure_ptr(); + patm_x = p_ptr->Pressure_for_step(step_number); + } + /* + * Pure phases and solid solutions are added to avoid + * zero or negative concentrations + */ + /* + * Pure phases + */ + if (use.Get_pp_assemblage_ptr() != NULL) { + cxxPPassemblage *pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); + pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr); + add_pp_assemblage(pp_assemblage_ptr); + } + /* + * Solid solutions + */ + if (use.Get_ss_assemblage_ptr() != NULL) { + ss_assemblage_save = new cxxSSassemblage(*use.Get_ss_assemblage_ptr()); + add_ss_assemblage(use.Get_ss_assemblage_ptr()); + } + /* + * Check that elements are available for gas components, + * pure phases, and solid solutions + */ + if (use.Get_gas_phase_ptr() != NULL) { + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + gas_phase_check(gas_phase_ptr); + } + if (use.Get_pp_assemblage_ptr() != NULL) { + cxxPPassemblage *pp_assemblage_ptr = use.Get_pp_assemblage_ptr(); + pp_assemblage_check(pp_assemblage_ptr); + } + if (use.Get_ss_assemblage_ptr() != NULL) { + ss_assemblage_check(use.Get_ss_assemblage_ptr()); + } + /* + * Check that element moles are >= zero + */ + if (solution_check() == MASS_BALANCE) { + /* reset moles and deltas */ + if (use.Get_pp_assemblage_ptr() != NULL) { + Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = + *pp_assemblage_save; + use.Set_pp_assemblage_ptr(Utilities::Rxn_find( + Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user())); + } + if (use.Get_ss_assemblage_ptr() != NULL) { + Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = + *ss_assemblage_save; + use.Set_ss_assemblage_ptr(Utilities::Rxn_find( + Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user())); + } + if (pp_assemblage_save != NULL) { + delete pp_assemblage_save; + pp_assemblage_save = NULL; + } + if (ss_assemblage_save != NULL) { + delete ss_assemblage_save; + ss_assemblage_save = NULL; + } + return (MASS_BALANCE); + } + /* + * Copy global into solution n_user = -1 + */ + xsolution_save(-1); + step_save_surf(-1); + step_save_exch(-1); + /* + * Clean up temporary space + */ + if (pp_assemblage_save != NULL) { + delete pp_assemblage_save; + pp_assemblage_save = NULL; + } + if (ss_assemblage_save != NULL) { + delete ss_assemblage_save; + ss_assemblage_save = NULL; + } + // + // Solution -1 has sum of solution/mix, exchange, surface, gas_phase + // reaction, kinetics + // + // Determine system totals, calculate maximum mineral precipitation + if (use.Get_pp_assemblage_in() || use.Get_ss_assemblage_in()) { + cxxStorageBin sys_bin(phrq_io); + cxxSolution *sol = Utilities::Rxn_find(Rxn_solution_map, -1); + cxxSolution soln(*sol); + sys_bin.Set_Solution(-1, soln); + if (use.Get_pp_assemblage_in()) { + sys_bin.Set_PPassemblage(-1, use.Get_pp_assemblage_ptr()); + } + if (use.Get_ss_assemblage_in()) { + sys_bin.Set_SSassemblage(-1, *use.Get_ss_assemblage_ptr()); + } + sys_bin.Set_System(-1); + sys_bin.Get_System().totalize(this); + cxxNameDouble sys_tots = sys_bin.Get_System().Get_Totals(); + if (use.Get_pp_assemblage_in()) { + cxxPPassemblage *pp_assemblage_ptr = sys_bin.Get_PPassemblage(-1); + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + int n; + class phase *p_ptr = phase_bsearch((it->first).c_str(), &n, FALSE); + const class elt_list *e_ptr; + LDBLE min = 1e10; + for (e_ptr = &p_ptr->next_elt[0]; e_ptr->elt != NULL; e_ptr++) { + std::string e(e_ptr->elt->primary->elt->name); + cxxNameDouble::iterator st = sys_tots.find(e.c_str()); + if (st != sys_tots.end()) { + LDBLE m1 = st->second / e_ptr->coef; + if (m1 < min) + min = m1; + } + } + p_ptr->delta_max = min; + } + } + if (use.Get_ss_assemblage_in()) { + cxxSSassemblage *ss_assemblage_ptr = sys_bin.Get_SSassemblage(-1); + std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); + for (size_t j = 0; j < ss_ptrs.size(); j++) { + cxxSS *ss_ptr = ss_ptrs[j]; + for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]); + int n; + class phase *p_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &n, FALSE); - const class elt_list *e_ptr; - LDBLE min = 1e10; - for (e_ptr = &p_ptr->next_elt[0]; e_ptr->elt != NULL; e_ptr++) - { - std::string e(e_ptr->elt->primary->elt->name); - cxxNameDouble::iterator st = sys_tots.find(e.c_str()); - if (st != sys_tots.end()) - { - LDBLE m1 = st->second / e_ptr->coef; - if (m1 < min) - { - min = m1; - } - } - } - p_ptr->delta_max = min; - } - } - } - } + const class elt_list *e_ptr; + LDBLE min = 1e10; + for (e_ptr = &p_ptr->next_elt[0]; e_ptr->elt != NULL; e_ptr++) { + std::string e(e_ptr->elt->primary->elt->name); + cxxNameDouble::iterator st = sys_tots.find(e.c_str()); + if (st != sys_tots.end()) { + LDBLE m1 = st->second / e_ptr->coef; + if (m1 < min) { + min = m1; + } + } + } + p_ptr->delta_max = min; + } + } + } + } - return (OK); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -xsolution_zero(void) +int Phreeqc::xsolution_zero(void) /* ---------------------------------------------------------------------- */ { -/* - * Zero out _x variables, master->totals, and species->la - */ - int i; -/* - * Zero totals in master structures - */ - new_x = FALSE; + /* + * Zero out _x variables, master->totals, and species->la + */ + int i; + /* + * Zero totals in master structures + */ + new_x = FALSE; - tc_x = 0.0; - patm_x = 0; - potV_x = 0; - ph_x = 0.0; - solution_pe_x = 0.0; - mu_x = 0.0; - ah2o_x = 0.0; - viscos = 0.0; - density_x = 0.0; - total_h_x = 0.0; - total_o_x = 0.0; - cb_x = 0.0; - mass_water_aq_x = 0.0; - units_x = moles_per_kilogram_string; + tc_x = 0.0; + patm_x = 0; + potV_x = 0; + ph_x = 0.0; + solution_pe_x = 0.0; + mu_x = 0.0; + ah2o_x = 0.0; + viscos = 0.0; + viscos_0 = 0.0; + density_x = 0.0; + total_h_x = 0.0; + total_o_x = 0.0; + cb_x = 0.0; + mass_water_aq_x = 0.0; + units_x = moles_per_kilogram_string; - for (i = 0; i < (int)master.size(); i++) - { - master[i]->total = 0.0; - master[i]->total_primary = 0.0; - master[i]->s->la = 0.0; - } - if (pitzer_model == TRUE || sit_model == TRUE) - { - for (i = 0; i < (int)s.size(); i++) - { - s[i]->lg = 0.0; - } - } -/* - * Copy pe data (not sure this will be used - */ -/* - pe_data_free (pe_x); - pe_x = pe_data_alloc(); - */ - return (OK); + for (i = 0; i < (int)master.size(); i++) { + master[i]->total = 0.0; + master[i]->total_primary = 0.0; + master[i]->s->la = 0.0; + } + if (pitzer_model == TRUE || sit_model == TRUE) { + for (i = 0; i < (int)s.size(); i++) { + s[i]->lg = 0.0; + } + } + /* + * Copy pe data (not sure this will be used + */ + /* + pe_data_free (pe_x); + pe_x = pe_data_alloc(); + */ + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_solution(cxxSolution *solution_ptr, LDBLE extensive, LDBLE intensive) +int Phreeqc::add_solution(cxxSolution *solution_ptr, LDBLE extensive, + LDBLE intensive) /* ---------------------------------------------------------------------- */ { -/* - * Accumulate solution data in master->totals and _x variables. - * - * extensive is multiplication factor for solution - * intensive is fraction of all multiplication factors for all solutions - */ - class master *master_ptr; - class species *species_ptr; -/* - * Add solution to global variables - */ - tc_x += solution_ptr->Get_tc() * intensive; - ph_x += solution_ptr->Get_ph() * intensive; - patm_x += solution_ptr->Get_patm() * intensive; - //potV_x += solution_ptr->Get_potV() * intensive; - solution_pe_x += solution_ptr->Get_pe() * intensive; - mu_x += solution_ptr->Get_mu() * intensive; - ah2o_x += solution_ptr->Get_ah2o() * intensive; - viscos += solution_ptr->Get_viscosity() * intensive; - density_x += solution_ptr->Get_density() * intensive; + /* + * Accumulate solution data in master->totals and _x variables. + * + * extensive is multiplication factor for solution + * intensive is fraction of all multiplication factors for all solutions + */ + class master *master_ptr; + class species *species_ptr; + /* + * Add solution to global variables + */ + tc_x += solution_ptr->Get_tc() * intensive; + ph_x += solution_ptr->Get_ph() * intensive; + patm_x += solution_ptr->Get_patm() * intensive; + // potV_x += solution_ptr->Get_potV() * intensive; + solution_pe_x += solution_ptr->Get_pe() * intensive; + mu_x += solution_ptr->Get_mu() * intensive; + ah2o_x += solution_ptr->Get_ah2o() * intensive; + viscos += solution_ptr->Get_viscosity() * intensive; + viscos_0 += solution_ptr->Get_viscos_0() * intensive; + density_x += solution_ptr->Get_density() * intensive; - total_h_x += solution_ptr->Get_total_h() * extensive; - total_o_x += solution_ptr->Get_total_o() * extensive; - cb_x += solution_ptr->Get_cb() * extensive; - mass_water_aq_x += solution_ptr->Get_mass_water() * extensive; -/* - * Copy totals data into primary master species - */ - cxxNameDouble::iterator jit = solution_ptr->Get_totals().begin(); - for ( ; jit != solution_ptr->Get_totals().end(); jit++) - { - master_ptr = master_bsearch_primary(jit->first.c_str()); - if (master_ptr != NULL) - { - master_ptr->total += jit->second * extensive; - } - else - { - input_error++; - error_msg(sformatf("Undefined element in solution, %s\n", jit->first.c_str()), CONTINUE); - } - } -/* - * Accumulate initial guesses for activities - */ - jit = solution_ptr->Get_master_activity().begin(); - for ( ; jit != solution_ptr->Get_master_activity().end(); jit++) - { - { - master_ptr = master_bsearch(jit->first.c_str()); - if (master_ptr != NULL) - { - master_ptr->s->la += jit->second * intensive; - } - } - } -/* - * Accumulate initial guesses for log gamma - */ - if (pitzer_model == TRUE || sit_model == TRUE) - { - jit = solution_ptr->Get_species_gamma().begin(); - for ( ; jit != solution_ptr->Get_species_gamma().end(); jit++) - { - species_ptr = s_search(jit->first.c_str()); - if (species_ptr != NULL) - { - species_ptr->lg += jit->second * intensive; - } - } - } - return (OK); + total_h_x += solution_ptr->Get_total_h() * extensive; + total_o_x += solution_ptr->Get_total_o() * extensive; + cb_x += solution_ptr->Get_cb() * extensive; + mass_water_aq_x += solution_ptr->Get_mass_water() * extensive; + /* + * Copy totals data into primary master species + */ + cxxNameDouble::iterator jit = solution_ptr->Get_totals().begin(); + for (; jit != solution_ptr->Get_totals().end(); jit++) { + master_ptr = master_bsearch_primary(jit->first.c_str()); + if (master_ptr != NULL) { + master_ptr->total += jit->second * extensive; + } else { + input_error++; + error_msg( + sformatf("Undefined element in solution, %s\n", jit->first.c_str()), + CONTINUE); + } + } + /* + * Accumulate initial guesses for activities + */ + jit = solution_ptr->Get_master_activity().begin(); + for (; jit != solution_ptr->Get_master_activity().end(); jit++) { + { + master_ptr = master_bsearch(jit->first.c_str()); + if (master_ptr != NULL) { + master_ptr->s->la += jit->second * intensive; + } + } + } + /* + * Accumulate initial guesses for log gamma + */ + if (pitzer_model == TRUE || sit_model == TRUE) { + jit = solution_ptr->Get_species_gamma().begin(); + for (; jit != solution_ptr->Get_species_gamma().end(); jit++) { + species_ptr = s_search(jit->first.c_str()); + if (species_ptr != NULL) { + species_ptr->lg += jit->second * intensive; + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_exchange(cxxExchange *exchange_ptr) +int Phreeqc::add_exchange(cxxExchange *exchange_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Accumulate exchange data in master->totals and _x variables. - */ - class master *master_ptr; + /* + * Accumulate exchange data in master->totals and _x variables. + */ + class master *master_ptr; - if (exchange_ptr == NULL) - return (OK); -/* - * Add element concentrations on exchanger to master species totals - */ - for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++) - { - cxxExchComp comp_ref = exchange_ptr->Get_exchange_comps()[i]; - cxxNameDouble nd(comp_ref.Get_totals()); - cxxNameDouble::iterator it = nd.begin(); - for ( ; it != nd.end(); it++) - { - class element *elt_ptr = element_store(it->first.c_str()); - LDBLE coef = it->second; - assert(elt_ptr != NULL && elt_ptr->primary != NULL); - master_ptr = elt_ptr->primary; - if (master_ptr->s == s_hplus) - { - total_h_x += coef; - } - else if (master_ptr->s == s_h2o) - { - total_o_x += coef; - } - else - { - master_ptr->total += coef; - } - } - } - if (exchange_ptr->Get_new_def()) - { - for (int i = 0; i < (int)master.size(); i++) - { - if (master[i]->type == EX && master[i]->total > 0) - { - master[i]->s->la = log10(0.1 * master[i]->total); - } - } - } - else - { - for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++) - { - cxxExchComp &comp_ref = exchange_ptr->Get_exchange_comps()[i]; - cxxNameDouble nd(comp_ref.Get_totals()); - cxxNameDouble::iterator it = nd.begin(); - for ( ; it != nd.end(); it++) - { - class element *elt_ptr = element_store(it->first.c_str()); - assert(elt_ptr->master); - if (elt_ptr->master->type == EX) - { - elt_ptr->master->s->la = comp_ref.Get_la(); - } - } - cb_x += comp_ref.Get_charge_balance(); - } - } - return (OK); + if (exchange_ptr == NULL) + return (OK); + /* + * Add element concentrations on exchanger to master species totals + */ + for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++) { + cxxExchComp comp_ref = exchange_ptr->Get_exchange_comps()[i]; + cxxNameDouble nd(comp_ref.Get_totals()); + cxxNameDouble::iterator it = nd.begin(); + for (; it != nd.end(); it++) { + class element *elt_ptr = element_store(it->first.c_str()); + LDBLE coef = it->second; + assert(elt_ptr != NULL && elt_ptr->primary != NULL); + master_ptr = elt_ptr->primary; + if (master_ptr->s == s_hplus) { + total_h_x += coef; + } else if (master_ptr->s == s_h2o) { + total_o_x += coef; + } else { + master_ptr->total += coef; + } + } + } + if (exchange_ptr->Get_new_def()) { + for (int i = 0; i < (int)master.size(); i++) { + if (master[i]->type == EX && master[i]->total > 0) { + master[i]->s->la = log10(0.1 * master[i]->total); + } + } + } else { + for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++) { + cxxExchComp &comp_ref = exchange_ptr->Get_exchange_comps()[i]; + cxxNameDouble nd(comp_ref.Get_totals()); + cxxNameDouble::iterator it = nd.begin(); + for (; it != nd.end(); it++) { + class element *elt_ptr = element_store(it->first.c_str()); + assert(elt_ptr->master); + if (elt_ptr->master->type == EX) { + elt_ptr->master->s->la = comp_ref.Get_la(); + } + } + cb_x += comp_ref.Get_charge_balance(); + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_surface(cxxSurface *surface_ptr) +int Phreeqc::add_surface(cxxSurface *surface_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Accumulate surface data in master->totals and _x variables. - */ - if (surface_ptr == NULL) - return (OK); -/* - * Add element concentrations on surface to master species totals - */ - dl_type_x = surface_ptr->Get_dl_type(); - for (size_t i = 0; i < surface_ptr->Get_surface_comps().size(); i++) - { - cxxSurfaceComp *comp_ptr = &(surface_ptr->Get_surface_comps()[i]); - class element *elt_ptr = element_store(comp_ptr->Get_master_element().c_str()); - if (elt_ptr->master == NULL) - { - error_msg(sformatf("Data not defined for master in SURFACE, %s\n", comp_ptr->Get_formula().c_str()), STOP); - } - class master *master_i_ptr = elt_ptr->master; + /* + * Accumulate surface data in master->totals and _x variables. + */ + if (surface_ptr == NULL) + return (OK); + /* + * Add element concentrations on surface to master species totals + */ + dl_type_x = surface_ptr->Get_dl_type(); + for (size_t i = 0; i < surface_ptr->Get_surface_comps().size(); i++) { + cxxSurfaceComp *comp_ptr = &(surface_ptr->Get_surface_comps()[i]); + class element *elt_ptr = + element_store(comp_ptr->Get_master_element().c_str()); + if (elt_ptr->master == NULL) { + error_msg(sformatf("Data not defined for master in SURFACE, %s\n", + comp_ptr->Get_formula().c_str()), + STOP); + } + class master *master_i_ptr = elt_ptr->master; - if (surface_ptr->Get_type() == cxxSurface::NO_EDL) - { - cb_x += comp_ptr->Get_charge_balance(); - } - if (!surface_ptr->Get_new_def()) - { - master_i_ptr->s->la = comp_ptr->Get_la(); - } -/* - * Add surface and specifically sorbed elements - */ - cxxNameDouble::iterator jit; - for (jit = comp_ptr->Get_totals().begin(); jit != comp_ptr->Get_totals().end(); jit++) - { - LDBLE coef = jit->second; - class element *elt_j_ptr = element_store(jit->first.c_str()); - class master *master_j_ptr = elt_j_ptr->primary; - if (master_j_ptr == NULL) - { - input_error++; - error_string = sformatf( "Element not defined in database, %s.", - elt_j_ptr->name); - error_msg(error_string, STOP); - } - if (master_j_ptr->s == s_hplus) - { - total_h_x += coef; - } - else if (master_j_ptr->s == s_h2o) - { - total_o_x += coef; - } - else - { - master_j_ptr->total += coef; - } - } - } - if (surface_ptr->Get_type() != cxxSurface::DDL && surface_ptr->Get_type() != cxxSurface::CCM && surface_ptr->Get_type() != cxxSurface::CD_MUSIC) - return (OK); - for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++) - { - cxxSurfaceCharge *charge_ptr = &(surface_ptr->Get_surface_charges()[i]); - if (surface_ptr->Get_type() == cxxSurface::DDL || surface_ptr->Get_type() == cxxSurface::CCM || surface_ptr->Get_type() == cxxSurface::CD_MUSIC) - { - cb_x += charge_ptr->Get_charge_balance(); - } - if (!surface_ptr->Get_new_def()) - { - class master *master_ptr = surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI); - master_ptr->s->la = charge_ptr->Get_la_psi(); - } -/* - * Add diffuse layer elements (including water in Debye layer) - */ - if (surface_ptr->Get_dl_type() != cxxSurface::NO_DL && !surface_ptr->Get_new_def()) - { - cxxNameDouble::const_iterator jit; - for (jit = charge_ptr->Get_diffuse_layer_totals().begin(); jit != charge_ptr->Get_diffuse_layer_totals().end(); jit++) - { - LDBLE coef = jit->second; - class element *elt_j_ptr = element_store(jit->first.c_str()); - class master * master_j_ptr = elt_j_ptr->master; - if (master_j_ptr->s == s_hplus) - { - total_h_x += coef; - } - else if (master_j_ptr->s == s_h2o) - { - total_o_x += coef; - } - else - { - master_j_ptr->total += coef; - } - } - } - } - return (OK); + if (surface_ptr->Get_type() == cxxSurface::NO_EDL) { + cb_x += comp_ptr->Get_charge_balance(); + } + if (!surface_ptr->Get_new_def()) { + master_i_ptr->s->la = comp_ptr->Get_la(); + } + /* + * Add surface and specifically sorbed elements + */ + cxxNameDouble::iterator jit; + for (jit = comp_ptr->Get_totals().begin(); + jit != comp_ptr->Get_totals().end(); jit++) { + LDBLE coef = jit->second; + class element *elt_j_ptr = element_store(jit->first.c_str()); + class master *master_j_ptr = elt_j_ptr->primary; + if (master_j_ptr == NULL) { + input_error++; + error_string = + sformatf("Element not defined in database, %s.", elt_j_ptr->name); + error_msg(error_string, STOP); + } + if (master_j_ptr->s == s_hplus) { + total_h_x += coef; + } else if (master_j_ptr->s == s_h2o) { + total_o_x += coef; + } else { + master_j_ptr->total += coef; + } + } + } + if (surface_ptr->Get_type() != cxxSurface::DDL && + surface_ptr->Get_type() != cxxSurface::CCM && + surface_ptr->Get_type() != cxxSurface::CD_MUSIC) + return (OK); + for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++) { + cxxSurfaceCharge *charge_ptr = &(surface_ptr->Get_surface_charges()[i]); + if (surface_ptr->Get_type() == cxxSurface::DDL || + surface_ptr->Get_type() == cxxSurface::CCM || + surface_ptr->Get_type() == cxxSurface::CD_MUSIC) { + cb_x += charge_ptr->Get_charge_balance(); + } + if (!surface_ptr->Get_new_def()) { + class master *master_ptr = + surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI); + master_ptr->s->la = charge_ptr->Get_la_psi(); + } + /* + * Add diffuse layer elements (including water in Debye layer) + */ + if (surface_ptr->Get_dl_type() != cxxSurface::NO_DL && + !surface_ptr->Get_new_def()) { + cxxNameDouble::const_iterator jit; + for (jit = charge_ptr->Get_diffuse_layer_totals().begin(); + jit != charge_ptr->Get_diffuse_layer_totals().end(); jit++) { + LDBLE coef = jit->second; + class element *elt_j_ptr = element_store(jit->first.c_str()); + class master *master_j_ptr = elt_j_ptr->master; + if (master_j_ptr->s == s_hplus) { + total_h_x += coef; + } else if (master_j_ptr->s == s_h2o) { + total_o_x += coef; + } else { + master_j_ptr->total += coef; + } + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_mix(cxxMix *mix_ptr) +int Phreeqc::add_mix(cxxMix *mix_ptr) /* ---------------------------------------------------------------------- */ { -/* - * calls add_solution to accumulate all data in master->totals - * and other variables. - */ - LDBLE sum_fractions, intensive, extensive; - cxxSolution *solution_ptr; - int count_positive; - LDBLE sum_positive; + /* + * calls add_solution to accumulate all data in master->totals + * and other variables. + */ + LDBLE sum_fractions, intensive, extensive; + LDBLE sum_fractions_water = 0, sum_positive_water = 0, intensive_water = 0, + extensive_water = 0; + cxxSolution *solution_ptr; + int count_positive; + LDBLE sum_positive; - if (mix_ptr == NULL) - return (OK); - if (mix_ptr->Get_mixComps().size() == 0) - return (OK); - sum_fractions = 0.0; - sum_positive = 0.0; - count_positive = 0; - std::map::const_iterator it; - for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++) - { - sum_fractions += it->second; - if (it->second > 0) - { - sum_positive += it->second; - count_positive++; - } - } - for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++) - { - solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); - if (solution_ptr == NULL) - { - error_string = sformatf( "Mix solution not found, %d.", - it->first); - error_msg(error_string, CONTINUE); - input_error++; - continue; - } - extensive = it->second; - intensive = extensive / sum_fractions; - if (count_positive < (int) mix_ptr->Get_mixComps().size()) - { - if (it->second > 0) - { - intensive = extensive / sum_positive; - } - else - { - intensive = 0; - } - } - add_solution(solution_ptr, extensive, intensive); - } - return (OK); + if (mix_ptr == NULL) + return (OK); + if (mix_ptr->Get_mixComps().size() == 0) + return (OK); + sum_fractions = 0.0; + sum_positive = 0.0; + count_positive = 0; + std::map::const_iterator it; + for (it = mix_ptr->Get_mixComps().begin(); + it != mix_ptr->Get_mixComps().end(); it++) { + solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); + if (solution_ptr == NULL) { + error_string = sformatf("Mix solution not found, %d.", it->first); + error_msg(error_string, CONTINUE); + input_error++; + continue; + } + sum_fractions += it->second; + sum_fractions_water += it->second * solution_ptr->Get_mass_water(); + if (it->second > 0) { + sum_positive += it->second; + sum_positive_water += it->second * solution_ptr->Get_mass_water(); + count_positive++; + } + } + for (it = mix_ptr->Get_mixComps().begin(); + it != mix_ptr->Get_mixComps().end(); it++) { + solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); + if (solution_ptr == NULL) { + error_string = sformatf("Mix solution not found, %d.", it->first); + error_msg(error_string, CONTINUE); + input_error++; + continue; + } + extensive = it->second; + extensive_water = it->second * solution_ptr->Get_mass_water(); + intensive = extensive / sum_fractions; + intensive_water = extensive_water / sum_fractions_water; + + if (count_positive < (int)mix_ptr->Get_mixComps().size()) { + if (it->second > 0) { + intensive = extensive / sum_positive; + intensive_water = extensive_water / sum_positive_water; + } else { + intensive = 0; + } + } + add_solution(solution_ptr, extensive, intensive_water); + } + return (OK); } +#ifdef SKIP_ERROR /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr) +int Phreeqc::add_mix(cxxMix *mix_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Add a small amount of each phase if necessary to insure - * all elements exist in solution. - */ - int i; - LDBLE amount_to_add, total; - char token[MAX_LENGTH]; - const char* cptr; - class master *master_ptr; + /* + * calls add_solution to accumulate all data in master->totals + * and other variables. + */ + LDBLE sum_fractions, intensive, extensive; + cxxSolution *solution_ptr; + int count_positive; + LDBLE sum_positive; - if (check_pp_assemblage(pp_assemblage_ptr) == OK) - return (OK); -/* - * Go through list and generate list of elements and - * coefficient of elements in reaction - */ - count_elts = 0; - paren_count = 0; -/* - * Check that all elements are in solution for phases with greater than zero mass - */ - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - cxxPPassemblageComp * comp_ptr = &(it->second); - if (comp_ptr->Get_precipitate_only()) continue; - int l; - class phase * phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE); - count_elts = 0; - paren_count = 0; - amount_to_add = 0.0; - comp_ptr->Set_delta(0.0); - if (comp_ptr->Get_add_formula().size() > 0) - { - Utilities::strcpy_safe(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str()); - cptr = &(token[0]); - get_elts_in_species(&cptr, 1.0); - } - else - { - Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula); - add_elt_list(phase_ptr->next_elt, 1.0); - } - if (comp_ptr->Get_moles() > 0.0) - { - for (i = 0; i < count_elts; i++) - { - master_ptr = elt_list[i].elt->primary; - if (master_ptr->s == s_hplus) - { - continue; - } - else if (master_ptr->s == s_h2o) - { - continue; - } - else if (master_ptr->total > MIN_TOTAL) - { - continue; - } - else - { - total = (-master_ptr->total + 1e-10) / elt_list[i].coef; - if (amount_to_add < total) - { - amount_to_add = total; - } - } - } - if (comp_ptr->Get_moles() < amount_to_add) - { - amount_to_add =comp_ptr->Get_moles(); - } - } - if (amount_to_add > 0.0) - { - comp_ptr->Set_moles(comp_ptr->Get_moles() - amount_to_add); - comp_ptr->Set_delta(amount_to_add); -/* - * Add reaction to totals - */ - for (i = 0; i < count_elts; i++) - { - master_ptr = elt_list[i].elt->primary; - if (master_ptr->s == s_hplus) - { - total_h_x += elt_list[i].coef * amount_to_add; - } - else if (master_ptr->s == s_h2o) - { - total_o_x += elt_list[i].coef * amount_to_add; - } - else - { - master_ptr->total += elt_list[i].coef * amount_to_add; - } - } - } - } - return (OK); + if (mix_ptr == NULL) + return (OK); + if (mix_ptr->Get_mixComps().size() == 0) + return (OK); + sum_fractions = 0.0; + sum_positive = 0.0; + count_positive = 0; + std::map::const_iterator it; + for (it = mix_ptr->Get_mixComps().begin(); + it != mix_ptr->Get_mixComps().end(); it++) { + sum_fractions += it->second; + if (it->second > 0) { + sum_positive += it->second; + count_positive++; + } + } + for (it = mix_ptr->Get_mixComps().begin(); + it != mix_ptr->Get_mixComps().end(); it++) { + solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); + if (solution_ptr == NULL) { + error_string = sformatf("Mix solution not found, %d.", it->first); + error_msg(error_string, CONTINUE); + input_error++; + continue; + } + extensive = it->second; + intensive = extensive / sum_fractions; + if (count_positive < (int)mix_ptr->Get_mixComps().size()) { + if (it->second > 0) { + intensive = extensive / sum_positive; + } else { + intensive = 0; + } + } + add_solution(solution_ptr, extensive, intensive); + } + return (OK); } +#endif /* ---------------------------------------------------------------------- */ - int Phreeqc:: -check_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr) +int Phreeqc::add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Check list of all elements in pure_phase assemblage to see - * if all are in model. Return true if all are present, - * Return false if one or more is missing. - */ - class master *master_ptr; + /* + * Add a small amount of each phase if necessary to insure + * all elements exist in solution. + */ + int i; + LDBLE amount_to_add, total; + char token[MAX_LENGTH]; + const char *cptr; + class master *master_ptr; - cxxNameDouble nd = pp_assemblage_ptr->Get_eltList(); - cxxNameDouble::iterator it; - for (it = nd.begin(); it != nd.end(); it++) - { - class element *elt_ptr = element_store(it->first.c_str()); - if (elt_ptr == NULL || elt_ptr->primary == NULL) - { - return FALSE; - } - - master_ptr = elt_ptr->primary; - if (master_ptr->s == s_h2o || master_ptr->s == s_hplus) - continue; - if (master_ptr->total > MIN_TOTAL) - continue; - return (FALSE); - } - return (TRUE); + if (check_pp_assemblage(pp_assemblage_ptr) == OK) + return (OK); + /* + * Go through list and generate list of elements and + * coefficient of elements in reaction + */ + count_elts = 0; + paren_count = 0; + /* + * Check that all elements are in solution for phases with greater than zero + * mass + */ + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + cxxPPassemblageComp *comp_ptr = &(it->second); + if (comp_ptr->Get_precipitate_only()) + continue; + int l; + class phase *phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE); + count_elts = 0; + paren_count = 0; + amount_to_add = 0.0; + comp_ptr->Set_delta(0.0); + if (comp_ptr->Get_add_formula().size() > 0) { + Utilities::strcpy_safe(token, MAX_LENGTH, + comp_ptr->Get_add_formula().c_str()); + cptr = &(token[0]); + get_elts_in_species(&cptr, 1.0); + } else { + Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula); + add_elt_list(phase_ptr->next_elt, 1.0); + } + if (comp_ptr->Get_moles() > 0.0) { + for (i = 0; i < count_elts; i++) { + master_ptr = elt_list[i].elt->primary; + if (master_ptr->s == s_hplus) { + continue; + } else if (master_ptr->s == s_h2o) { + continue; + } else if (master_ptr->total > MIN_TOTAL) { + continue; + } else { + total = (-master_ptr->total + 1e-10) / elt_list[i].coef; + if (amount_to_add < total) { + amount_to_add = total; + } + } + } + if (comp_ptr->Get_moles() < amount_to_add) { + amount_to_add = comp_ptr->Get_moles(); + } + } + if (amount_to_add > 0.0) { + comp_ptr->Set_moles(comp_ptr->Get_moles() - amount_to_add); + comp_ptr->Set_delta(amount_to_add); + /* + * Add reaction to totals + */ + for (i = 0; i < count_elts; i++) { + master_ptr = elt_list[i].elt->primary; + if (master_ptr->s == s_hplus) { + total_h_x += elt_list[i].coef * amount_to_add; + } else if (master_ptr->s == s_h2o) { + total_o_x += elt_list[i].coef * amount_to_add; + } else { + master_ptr->total += elt_list[i].coef * amount_to_add; + } + } + } + } + return (OK); } - /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_reaction(cxxReaction *reaction_ptr, int step_number, LDBLE step_fraction) +/* ---------------------------------------------------------------------- */ +int Phreeqc::check_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Add irreversible reaction - */ - char c; - class master *master_ptr; -/* - * Calculate and save reaction - */ -/* !!!!! with kinetics reaction, coeff's may change - * and reaction_calc must be called .... - */ - if (reaction_ptr == NULL) - return OK; + /* + * Check list of all elements in pure_phase assemblage to see + * if all are in model. Return true if all are present, + * Return false if one or more is missing. + */ + class master *master_ptr; - reaction_calc(reaction_ptr); + cxxNameDouble nd = pp_assemblage_ptr->Get_eltList(); + cxxNameDouble::iterator it; + for (it = nd.begin(); it != nd.end(); it++) { + class element *elt_ptr = element_store(it->first.c_str()); + if (elt_ptr == NULL || elt_ptr->primary == NULL) { + return FALSE; + } -/* - * Step size - */ - if (incremental_reactions == FALSE) - { - if (!reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0 ) - { - if (step_number > (int) reaction_ptr->Get_steps().size()) - { - step_x = reaction_ptr->Get_steps()[reaction_ptr->Get_steps().size() - 1]; - } - else - { - step_x = reaction_ptr->Get_steps()[(size_t)step_number - 1]; - } - } - else if (reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0) - { - if (step_number > (int) reaction_ptr->Get_reaction_steps()) - { - step_x = reaction_ptr->Get_steps()[0]; - } - else - { - step_x = reaction_ptr->Get_steps()[0] * - ((LDBLE) step_number) / - ((LDBLE) (reaction_ptr->Get_reaction_steps())); - } - } - else - { - step_x = 0.0; - } - } - else - { - /* Incremental reactions */ - if (!reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0) - { - if (step_number > (int) reaction_ptr->Get_reaction_steps()) - { - step_x = reaction_ptr->Get_steps()[(size_t)reaction_ptr->Get_reaction_steps() - 1]; - } - else - { - step_x = reaction_ptr->Get_steps()[(size_t)step_number - 1]; - } - } - else if (reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0) - { - if (step_number > (int) reaction_ptr->Get_reaction_steps()) - { - step_x = 0; - } - else - { - step_x = reaction_ptr->Get_steps()[0] / ((LDBLE) (reaction_ptr->Get_reaction_steps())); - } - } - else - { - step_x = 0.0; - } - } -/* - * Convert units - */ - c = reaction_ptr->Get_units().c_str()[0]; - if (c == 'm') - { - step_x *= 1e-3; - } - else if (c == 'u') - { - step_x *= 1e-6; - } - else if (c == 'n') - { - step_x *= 1e-9; - } -/* - * Add reaction to totals - */ - cxxNameDouble::const_iterator it = reaction_ptr->Get_elementList().begin(); - for ( ; it != reaction_ptr->Get_elementList().end(); it++) - { - class element * elt_ptr = element_store(it->first.c_str()); - LDBLE coef = it->second; - if (elt_ptr == NULL) - { - assert (false); - } - else - { - master_ptr = elt_ptr->primary; - if (master_ptr == NULL) - { - // error msg has been called in reaction_calc - continue; - } - if (master_ptr->s == s_hplus) - { - total_h_x += coef * step_x * step_fraction; - } - else if (master_ptr->s == s_h2o) - { - total_o_x += coef * step_x * step_fraction; - } - else - { - master_ptr->total += coef * step_x * step_fraction; - } - } - } - return (OK); + master_ptr = elt_ptr->primary; + if (master_ptr->s == s_h2o || master_ptr->s == s_hplus) + continue; + if (master_ptr->total > MIN_TOTAL) + continue; + return (FALSE); + } + return (TRUE); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -reaction_calc(cxxReaction *reaction_ptr) +int Phreeqc::add_reaction(cxxReaction *reaction_ptr, int step_number, + LDBLE step_fraction) /* ---------------------------------------------------------------------- */ { -/* - * Go through irreversible reaction initially to - * determine a list of elements and amounts in - * the reaction. - */ - int return_value; - LDBLE coef; - const char* cptr; - class phase *phase_ptr; -/* - * Go through list and generate list of elements and - * coefficient of elements in reaction - */ - return_value = OK; - count_elts = 0; - paren_count = 0; + /* + * Add irreversible reaction + */ + char c; + class master *master_ptr; + /* + * Calculate and save reaction + */ + /* !!!!! with kinetics reaction, coeff's may change + * and reaction_calc must be called .... + */ + if (reaction_ptr == NULL) + return OK; - cxxNameDouble nd(reaction_ptr->Get_reactantList()); - cxxNameDouble::iterator it; - for (it = nd.begin(); it != nd.end(); it++) - { - coef = it->second; - int j; - phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE); -/* - * Reactant is a pure phase, copy formula into token - */ - if (phase_ptr != NULL) - { - add_elt_list(phase_ptr->next_elt, coef); - } - else - { - cptr = it->first.c_str(); - get_elts_in_species(&cptr, coef); - } - } -/* - * Check that all elements are in database - */ - for (int i = 0; i < count_elts; i++) - { - if (elt_list[i].elt->master == NULL) - { - error_string = sformatf( - "Element or phase not defined in database, %s.", - elt_list[i].elt->name); - error_msg(error_string, CONTINUE); - input_error++; - return_value = ERROR; - } - } - reaction_ptr->Set_elementList(elt_list_NameDouble()); + reaction_calc(reaction_ptr); - return (return_value); + /* + * Step size + */ + if (incremental_reactions == FALSE) { + if (!reaction_ptr->Get_equalIncrements() && + reaction_ptr->Get_steps().size() > 0) { + if (step_number > (int)reaction_ptr->Get_steps().size()) { + step_x = + reaction_ptr->Get_steps()[reaction_ptr->Get_steps().size() - 1]; + } else { + step_x = reaction_ptr->Get_steps()[(size_t)step_number - 1]; + } + } else if (reaction_ptr->Get_equalIncrements() && + reaction_ptr->Get_steps().size() > 0) { + if (step_number > (int)reaction_ptr->Get_reaction_steps()) { + step_x = reaction_ptr->Get_steps()[0]; + } else { + step_x = reaction_ptr->Get_steps()[0] * ((LDBLE)step_number) / + ((LDBLE)(reaction_ptr->Get_reaction_steps())); + } + } else { + step_x = 0.0; + } + } else { + /* Incremental reactions */ + if (!reaction_ptr->Get_equalIncrements() && + reaction_ptr->Get_steps().size() > 0) { + if (step_number > (int)reaction_ptr->Get_reaction_steps()) { + step_x = + reaction_ptr + ->Get_steps()[(size_t)reaction_ptr->Get_reaction_steps() - 1]; + } else { + step_x = reaction_ptr->Get_steps()[(size_t)step_number - 1]; + } + } else if (reaction_ptr->Get_equalIncrements() && + reaction_ptr->Get_steps().size() > 0) { + if (step_number > (int)reaction_ptr->Get_reaction_steps()) { + step_x = 0; + } else { + step_x = reaction_ptr->Get_steps()[0] / + ((LDBLE)(reaction_ptr->Get_reaction_steps())); + } + } else { + step_x = 0.0; + } + } + /* + * Convert units + */ + c = reaction_ptr->Get_units().c_str()[0]; + if (c == 'm') { + step_x *= 1e-3; + } else if (c == 'u') { + step_x *= 1e-6; + } else if (c == 'n') { + step_x *= 1e-9; + } + /* + * Add reaction to totals + */ + cxxNameDouble::const_iterator it = reaction_ptr->Get_elementList().begin(); + for (; it != reaction_ptr->Get_elementList().end(); it++) { + class element *elt_ptr = element_store(it->first.c_str()); + LDBLE coef = it->second; + if (elt_ptr == NULL) { + assert(false); + } else { + master_ptr = elt_ptr->primary; + if (master_ptr == NULL) { + // error msg has been called in reaction_calc + continue; + } + if (master_ptr->s == s_hplus) { + total_h_x += coef * step_x * step_fraction; + } else if (master_ptr->s == s_h2o) { + total_o_x += coef * step_x * step_fraction; + } else { + master_ptr->total += coef * step_x * step_fraction; + } + } + } + return (OK); } - /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_gas_phase(cxxGasPhase *gas_phase_ptr) +/* ---------------------------------------------------------------------- */ +int Phreeqc::reaction_calc(cxxReaction *reaction_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Accumulate gas data in master->totals and _x variables. - */ - int i; - class master *master_ptr; + /* + * Go through irreversible reaction initially to + * determine a list of elements and amounts in + * the reaction. + */ + int return_value; + LDBLE coef; + const char *cptr; + class phase *phase_ptr; + /* + * Go through list and generate list of elements and + * coefficient of elements in reaction + */ + return_value = OK; + count_elts = 0; + paren_count = 0; - if (gas_phase_ptr == NULL) - return (OK); -/* - * calculate reaction - */ - count_elts = 0; - paren_count = 0; - for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) - { - cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); - int k; - class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE); - if (phase_ptr == NULL) - { - input_error++; - error_msg(sformatf("PHASE not found in database, %s\n", gc_ptr->Get_phase_name().c_str()), CONTINUE); - } - //assert(phase_ptr); - else - { - add_elt_list(phase_ptr->next_elt, gc_ptr->Get_moles()); - } - } -/* - * Sort elements in reaction and combine - */ - elt_list_combine(); -/* - * Add gas elements to totals - */ - for (i = 0; i < count_elts; i++) - { - master_ptr = elt_list[i].elt->primary; - if (master_ptr->s == s_hplus) - { - total_h_x += elt_list[i].coef; - } - else if (master_ptr->s == s_h2o) - { - total_o_x += elt_list[i].coef; - } - else - { - master_ptr->total += elt_list[i].coef; - } - } - if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE && fabs(gas_phase_ptr->Get_total_p() - patm_x) > 0.01) - { - patm_x = gas_phase_ptr->Get_total_p(); - k_temp(tc_x, patm_x); - } - return (OK); + cxxNameDouble nd(reaction_ptr->Get_reactantList()); + cxxNameDouble::iterator it; + for (it = nd.begin(); it != nd.end(); it++) { + coef = it->second; + int j; + phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE); + /* + * Reactant is a pure phase, copy formula into token + */ + if (phase_ptr != NULL) { + add_elt_list(phase_ptr->next_elt, coef); + } else { + cptr = it->first.c_str(); + get_elts_in_species(&cptr, coef); + } + } + /* + * Check that all elements are in database + */ + for (int i = 0; i < count_elts; i++) { + if (elt_list[i].elt->master == NULL) { + error_string = sformatf("Element or phase not defined in database, %s.", + elt_list[i].elt->name); + error_msg(error_string, CONTINUE); + input_error++; + return_value = ERROR; + } + } + reaction_ptr->Set_elementList(elt_list_NameDouble()); + + return (return_value); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_ss_assemblage(cxxSSassemblage *ss_assemblage_ptr) +int Phreeqc::add_gas_phase(cxxGasPhase *gas_phase_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Accumulate solid_solution data in master->totals and _x variables. - */ - int i, j, k; - LDBLE amount_to_add, total; - class master *master_ptr; - const char* cptr; + /* + * Accumulate gas data in master->totals and _x variables. + */ + int i; + class master *master_ptr; - if (ss_assemblage_ptr == NULL) - return (OK); - count_elts = 0; - paren_count = 0; -/* - * Check that all elements are in solution for phases with greater than zero mass - */ - std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); - for (i = 0; i < (int) ss_ptrs.size(); i++) - { - cxxSS * ss_ptr = ss_ptrs[i]; - count_elts = 0; - paren_count = 0; - for (j = 0; j < (int) ss_ptr->Get_ss_comps().size(); j++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); - int l; - class phase * phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - - amount_to_add = 0.0; - comp_ptr->Set_delta(0.0); - if (comp_ptr->Get_moles() > 0.0) - { - cptr = phase_ptr->formula; - count_elts = 0; // appt - get_elts_in_species(&cptr, 1.0); - for (k = 0; k < count_elts; k++) - { - master_ptr = elt_list[k].elt->primary; - if (master_ptr->s == s_hplus) - { - continue; - } - else if (master_ptr->s == s_h2o) - { - continue; - } - else if (master_ptr->total > MIN_TOTAL_SS) - { - continue; - } - else - { - total = - (-master_ptr->total + 1e-10) / elt_list[k].coef; - if (amount_to_add < total) - { - amount_to_add = total; - } - } - } - } - if (comp_ptr->Get_moles() < amount_to_add) - { - amount_to_add = comp_ptr->Get_moles(); - } - if (amount_to_add > 0.0) - { - comp_ptr->Set_moles(comp_ptr->Get_moles() - amount_to_add); - comp_ptr->Set_delta(amount_to_add); -/* - * Add reaction to totals - */ - for (k = 0; k < count_elts; k++) - { - master_ptr = elt_list[k].elt->primary; - if (master_ptr->s == s_hplus) - { - total_h_x += elt_list[k].coef * amount_to_add; - } - else if (master_ptr->s == s_h2o) - { - total_o_x += elt_list[k].coef * amount_to_add; - } - else - { - master_ptr->total += elt_list[k].coef * amount_to_add; - } - } - } - } - } - return (OK); + if (gas_phase_ptr == NULL) + return (OK); + /* + * calculate reaction + */ + count_elts = 0; + paren_count = 0; + for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) { + cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); + int k; + class phase *phase_ptr = + phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE); + if (phase_ptr == NULL) { + input_error++; + error_msg(sformatf("PHASE not found in database, %s\n", + gc_ptr->Get_phase_name().c_str()), + CONTINUE); + } + // assert(phase_ptr); + else { + add_elt_list(phase_ptr->next_elt, gc_ptr->Get_moles()); + } + } + /* + * Sort elements in reaction and combine + */ + elt_list_combine(); + /* + * Add gas elements to totals + */ + for (i = 0; i < count_elts; i++) { + master_ptr = elt_list[i].elt->primary; + if (master_ptr->s == s_hplus) { + total_h_x += elt_list[i].coef; + } else if (master_ptr->s == s_h2o) { + total_o_x += elt_list[i].coef; + } else { + master_ptr->total += elt_list[i].coef; + } + } + if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE && + fabs(gas_phase_ptr->Get_total_p() - patm_x) > 0.01) { + patm_x = gas_phase_ptr->Get_total_p(); + k_temp(tc_x, patm_x); + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -add_kinetics(cxxKinetics *kinetics_ptr) +int Phreeqc::add_ss_assemblage(cxxSSassemblage *ss_assemblage_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Add kinetic reaction - */ - class master *master_ptr = NULL; -/* - * Add reaction to totals - */ - if (kinetics_ptr->Get_totals().size() == 0) - return (OK); - cxxNameDouble::iterator it = kinetics_ptr->Get_totals().begin(); - for (; it != kinetics_ptr->Get_totals().end(); it++) - { - LDBLE coef = it->second; - class element *elt_ptr = element_store(it->first.c_str()); - if (elt_ptr == NULL || (master_ptr = elt_ptr->primary) == NULL) - { - input_error++; - error_string = sformatf( - "Element %s in kinetic reaction not found in database.", - it->first.c_str()); - error_msg(error_string, STOP); - } - else - { - if (master_ptr->s == s_hplus) - { - total_h_x += coef; - } - else if (master_ptr->s == s_h2o) - { - total_o_x += coef; - } - else - { - master_ptr->total += coef; - } - } - } - return (OK); + /* + * Accumulate solid_solution data in master->totals and _x variables. + */ + int i, j, k; + LDBLE amount_to_add, total; + class master *master_ptr; + const char *cptr; + + if (ss_assemblage_ptr == NULL) + return (OK); + count_elts = 0; + paren_count = 0; + /* + * Check that all elements are in solution for phases with greater than zero + * mass + */ + std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); + for (i = 0; i < (int)ss_ptrs.size(); i++) { + cxxSS *ss_ptr = ss_ptrs[i]; + count_elts = 0; + paren_count = 0; + for (j = 0; j < (int)ss_ptr->Get_ss_comps().size(); j++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); + int l; + class phase *phase_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + + amount_to_add = 0.0; + comp_ptr->Set_delta(0.0); + if (comp_ptr->Get_moles() > 0.0) { + cptr = phase_ptr->formula; + count_elts = 0; // appt + get_elts_in_species(&cptr, 1.0); + for (k = 0; k < count_elts; k++) { + master_ptr = elt_list[k].elt->primary; + if (master_ptr->s == s_hplus) { + continue; + } else if (master_ptr->s == s_h2o) { + continue; + } else if (master_ptr->total > MIN_TOTAL_SS) { + continue; + } else { + total = (-master_ptr->total + 1e-10) / elt_list[k].coef; + if (amount_to_add < total) { + amount_to_add = total; + } + } + } + } + if (comp_ptr->Get_moles() < amount_to_add) { + amount_to_add = comp_ptr->Get_moles(); + } + if (amount_to_add > 0.0) { + comp_ptr->Set_moles(comp_ptr->Get_moles() - amount_to_add); + comp_ptr->Set_delta(amount_to_add); + /* + * Add reaction to totals + */ + for (k = 0; k < count_elts; k++) { + master_ptr = elt_list[k].elt->primary; + if (master_ptr->s == s_hplus) { + total_h_x += elt_list[k].coef * amount_to_add; + } else if (master_ptr->s == s_h2o) { + total_o_x += elt_list[k].coef * amount_to_add; + } else { + master_ptr->total += elt_list[k].coef * amount_to_add; + } + } + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -gas_phase_check(cxxGasPhase *gas_phase_ptr) +int Phreeqc::add_kinetics(cxxKinetics *kinetics_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Check for missing elements - */ - class master *master_ptr; - - if (gas_phase_ptr == NULL) - return (OK); -// set gas pressure to reaction_pressure... - if (use.Get_pressure_ptr() != NULL && gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE) - { - gas_phase_ptr->Set_total_p(patm_x); - k_temp(tc_x, patm_x); - } - -/* - * Check that all elements are in solution for phases with zero mass - */ - for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) - { - cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); - int k; - class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE); - count_elts = 0; - paren_count = 0; - if (gc_ptr->Get_moles() <= 0.0) - { - add_elt_list(phase_ptr->next_elt, 1.0); - for (int j = 0; j < count_elts; j++) - { - master_ptr = elt_list[j].elt->primary; - if (master_ptr->s == s_hplus) - { - continue; - } - else if (master_ptr->s == s_h2o) - { - continue; - } - else if (master_ptr->total > MIN_TOTAL) - { - continue; - } - else - { - if (state != ADVECTION && state != TRANSPORT - && state != PHAST) - { - error_string = sformatf( - "Element %s is contained in gas %s (which has 0.0 mass),\nbut is not in solution or other phases.", - elt_list[j].elt->name, - phase_ptr->name); - warning_msg(error_string); - } - } - } - } - } - return (OK); + /* + * Add kinetic reaction + */ + class master *master_ptr = NULL; + /* + * Add reaction to totals + */ + if (kinetics_ptr->Get_totals().size() == 0) + return (OK); + cxxNameDouble::iterator it = kinetics_ptr->Get_totals().begin(); + for (; it != kinetics_ptr->Get_totals().end(); it++) { + LDBLE coef = it->second; + class element *elt_ptr = element_store(it->first.c_str()); + if (elt_ptr == NULL || (master_ptr = elt_ptr->primary) == NULL) { + input_error++; + error_string = + sformatf("Element %s in kinetic reaction not found in database.", + it->first.c_str()); + error_msg(error_string, STOP); + } else { + if (master_ptr->s == s_hplus) { + total_h_x += coef; + } else if (master_ptr->s == s_h2o) { + total_o_x += coef; + } else { + master_ptr->total += coef; + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr) +int Phreeqc::gas_phase_check(cxxGasPhase *gas_phase_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Check for missing elements - */ - std::string token; - const char* cptr; - class master *master_ptr; + /* + * Check for missing elements + */ + class master *master_ptr; - if (check_pp_assemblage(pp_assemblage_ptr) == OK) - return (OK); -/* - * Check that all elements are in solution for phases with zero mass - */ - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - cxxPPassemblageComp * comp_ptr = &(it->second); - int l; - class phase * phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE); - count_elts = 0; - paren_count = 0; - if (comp_ptr->Get_moles() <= 0.0) - { - comp_ptr->Set_delta(0.0); - if (comp_ptr->Get_add_formula().size() > 0) - { - token = comp_ptr->Get_add_formula(); - cptr = &(token[0]); - get_elts_in_species(&cptr, 1.0); - } - else - { - token = phase_ptr->formula; - add_elt_list(phase_ptr->next_elt, 1.0); - } - for (int i = 0; i < count_elts; i++) - { - master_ptr = elt_list[i].elt->primary; - if (master_ptr->s == s_hplus) - { - continue; - } - else if (master_ptr->s == s_h2o) - { - continue; - } - else if (master_ptr->total > MIN_TOTAL) - { - continue; - } - else - { - if (state != ADVECTION && state != TRANSPORT - && state != PHAST) - { - error_string = sformatf( - "Element %s is contained in %s (which has 0.0 mass)," - "\t\nbut is not in solution or other phases.", - elt_list[i].elt->name, - phase_ptr->name); - warning_msg(error_string); - } -/* - * Make la's of all master species for the element small, so SI will be small - * and no mass transfer will be calculated - */ - for (int k = 0; k < (int)master.size(); k++) - { - if (master[k]->elt->primary == master_ptr) - { - master[k]->s->la = -9999.999; - } - } - } - } - } - } - return (OK); + if (gas_phase_ptr == NULL) + return (OK); + // set gas pressure to reaction_pressure... + if (use.Get_pressure_ptr() != NULL && + gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE) { + gas_phase_ptr->Set_total_p(patm_x); + k_temp(tc_x, patm_x); + } + + /* + * Check that all elements are in solution for phases with zero mass + */ + for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) { + cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]); + int k; + class phase *phase_ptr = + phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE); + count_elts = 0; + paren_count = 0; + if (gc_ptr->Get_moles() <= 0.0) { + add_elt_list(phase_ptr->next_elt, 1.0); + for (int j = 0; j < count_elts; j++) { + master_ptr = elt_list[j].elt->primary; + if (master_ptr->s == s_hplus) { + continue; + } else if (master_ptr->s == s_h2o) { + continue; + } else if (master_ptr->total > MIN_TOTAL) { + continue; + } else { + if (state != ADVECTION && state != TRANSPORT && state != PHAST) { + error_string = + sformatf("Element %s is contained in gas %s (which has 0.0 " + "mass),\nbut is not in solution or other phases.", + elt_list[j].elt->name, phase_ptr->name); + warning_msg(error_string); + } + } + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -ss_assemblage_check(cxxSSassemblage *ss_assemblage_ptr) +int Phreeqc::pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Check for missing elements - */ - int j, k; - class master *master_ptr; + /* + * Check for missing elements + */ + std::string token; + const char *cptr; + class master *master_ptr; - if (ss_assemblage_ptr == NULL) - return (OK); -/* - * Check that all elements are in solution for phases with zero mass - */ - std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); - for (j = 0; j < (int) ss_ptrs.size(); j++) - { - cxxSS * ss_ptr = ss_ptrs[j]; - for (k = 0; k < (int) ss_ptr->Get_ss_comps().size(); k++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]); - int l; - class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - count_elts = 0; - paren_count = 0; - if (comp_ptr->Get_moles() <= 0.0) - { - add_elt_list(phase_ptr->next_elt, 1.0); - for (l = 0; l < count_elts; l++) - { - master_ptr = elt_list[l].elt->primary; - if (master_ptr->s == s_hplus) - { - continue; - } - else if (master_ptr->s == s_h2o) - { - continue; - } - else if (master_ptr->total > MIN_TOTAL_SS) - { - continue; - } - else - { - if (state != ADVECTION && state != TRANSPORT - && state != PHAST) - { - error_string = sformatf( - "Element %s is contained in solid solution %s (which has 0.0 mass),\nbut is not in solution or other phases.", - elt_list[l].elt->name, - phase_ptr->name); - warning_msg(error_string); - } - } - /* - * Make la's of all master species for the element small, - * so SI will be small - * and no mass transfer will be calculated - */ - for (k = 0; k < (int)master.size(); k++) - { - if (master[k]->elt->primary == master_ptr) - { - master[k]->s->la = -9999.999; - } - } - } - } - } - } - return (OK); + if (check_pp_assemblage(pp_assemblage_ptr) == OK) + return (OK); + /* + * Check that all elements are in solution for phases with zero mass + */ + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + cxxPPassemblageComp *comp_ptr = &(it->second); + int l; + class phase *phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE); + count_elts = 0; + paren_count = 0; + if (comp_ptr->Get_moles() <= 0.0) { + comp_ptr->Set_delta(0.0); + if (comp_ptr->Get_add_formula().size() > 0) { + token = comp_ptr->Get_add_formula(); + cptr = &(token[0]); + get_elts_in_species(&cptr, 1.0); + } else { + token = phase_ptr->formula; + add_elt_list(phase_ptr->next_elt, 1.0); + } + for (int i = 0; i < count_elts; i++) { + master_ptr = elt_list[i].elt->primary; + if (master_ptr->s == s_hplus) { + continue; + } else if (master_ptr->s == s_h2o) { + continue; + } else if (master_ptr->total > MIN_TOTAL) { + continue; + } else { + if (state != ADVECTION && state != TRANSPORT && state != PHAST) { + error_string = + sformatf("Element %s is contained in %s (which has 0.0 mass)," + "\t\nbut is not in solution or other phases.", + elt_list[i].elt->name, phase_ptr->name); + warning_msg(error_string); + } + /* + * Make la's of all master species for the element small, so SI will + * be small and no mass transfer will be calculated + */ + for (int k = 0; k < (int)master.size(); k++) { + if (master[k]->elt->primary == master_ptr) { + master[k]->s->la = -9999.999; + } + } + } + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -solution_check(void) +int Phreeqc::ss_assemblage_check(cxxSSassemblage *ss_assemblage_ptr) /* ---------------------------------------------------------------------- */ { -/* - * Check for missing elements - */ - int i; - class master *master_ptr; + /* + * Check for missing elements + */ + int j, k; + class master *master_ptr; -/* - * Check that all elements are in solution for phases with zero mass - */ - for (i = 0; i < (int)master.size(); i++) - { - master_ptr = master[i]; - if (master_ptr->total <= MIN_TOTAL && master_ptr->total >= -MIN_TOTAL) - { - master_ptr->total = 0; - continue; - } - if (master_ptr->total >= 0.0) - continue; - //if (master_ptr->total > -MIN_TOTAL) - //{ - // master_ptr->total = 0; - // continue; - //} - if (master_ptr->s == s_eminus || master_ptr->s == s_h2o - || master_ptr->s == s_hplus || master_ptr->s == s_h3oplus) - { - master_ptr->total = 0; - continue; - } - /* - sprintf (error_string, - "Element %s has negative moles in solution, %e. \n\tErroneous mole balance occurs as moles are added to produce zero moles.\n\tUsually caused by KINETICS, REACTION, or diffuse layer calculation.\n\tMay be due to large time steps in early part of KINETICS simulation or negative concentrations in the diffuse layer.", - master_ptr->elt->name, (LDBLE) master_ptr->total); - */ - if (state != TRANSPORT) - { - error_string = sformatf( - "Negative moles in solution %d for %s, %e. Recovering...", - cell_no, master_ptr->elt->name, (double)master_ptr->total); - warning_msg(error_string); - } - return (MASS_BALANCE); - } - return (OK); + if (ss_assemblage_ptr == NULL) + return (OK); + /* + * Check that all elements are in solution for phases with zero mass + */ + std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); + for (j = 0; j < (int)ss_ptrs.size(); j++) { + cxxSS *ss_ptr = ss_ptrs[j]; + for (k = 0; k < (int)ss_ptr->Get_ss_comps().size(); k++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]); + int l; + class phase *phase_ptr = + phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + count_elts = 0; + paren_count = 0; + if (comp_ptr->Get_moles() <= 0.0) { + add_elt_list(phase_ptr->next_elt, 1.0); + for (l = 0; l < count_elts; l++) { + master_ptr = elt_list[l].elt->primary; + if (master_ptr->s == s_hplus) { + continue; + } else if (master_ptr->s == s_h2o) { + continue; + } else if (master_ptr->total > MIN_TOTAL_SS) { + continue; + } else { + if (state != ADVECTION && state != TRANSPORT && state != PHAST) { + error_string = sformatf( + "Element %s is contained in solid solution %s (which has 0.0 " + "mass),\nbut is not in solution or other phases.", + elt_list[l].elt->name, phase_ptr->name); + warning_msg(error_string); + } + } + /* + * Make la's of all master species for the element small, + * so SI will be small + * and no mass transfer will be calculated + */ + for (k = 0; k < (int)master.size(); k++) { + if (master[k]->elt->primary == master_ptr) { + master[k]->s->la = -9999.999; + } + } + } + } + } + } + return (OK); +} +/* ---------------------------------------------------------------------- */ +int Phreeqc::solution_check(void) +/* ---------------------------------------------------------------------- */ +{ + /* + * Check for missing elements + */ + int i; + class master *master_ptr; + + /* + * Check that all elements are in solution for phases with zero mass + */ + for (i = 0; i < (int)master.size(); i++) { + master_ptr = master[i]; + if (master_ptr->total <= MIN_TOTAL && master_ptr->total >= -MIN_TOTAL) { + master_ptr->total = 0; + continue; + } + if (master_ptr->total >= 0.0) + continue; + // if (master_ptr->total > -MIN_TOTAL) + //{ + // master_ptr->total = 0; + // continue; + // } + if (master_ptr->s == s_eminus || master_ptr->s == s_h2o || + master_ptr->s == s_hplus || master_ptr->s == s_h3oplus) { + master_ptr->total = 0; + continue; + } + /* + sprintf (error_string, + "Element %s has negative moles in solution, %e. \n\tErroneous mole + balance occurs as moles are added to produce zero moles.\n\tUsually + caused by KINETICS, REACTION, or diffuse layer calculation.\n\tMay be due + to large time steps in early part of KINETICS simulation or negative + concentrations in the diffuse layer.", master_ptr->elt->name, (LDBLE) + master_ptr->total); + */ + if (state != TRANSPORT) { + error_string = + sformatf("Negative moles in solution %d for %s, %e. Recovering...", + cell_no, master_ptr->elt->name, (double)master_ptr->total); + warning_msg(error_string); + } + return (MASS_BALANCE); + } + return (OK); } diff --git a/src/phreeqcpp/structures.cpp b/src/phreeqcpp/structures.cpp index c6b83ec9..1d5851a5 100644 --- a/src/phreeqcpp/structures.cpp +++ b/src/phreeqcpp/structures.cpp @@ -2488,7 +2488,7 @@ unknown_delete(int i) /* ---------------------------------------------------------------------- */ { /* - * Delete unknow from list x + * Delete unknown from list x */ unknown_free(x[i]); x.erase(x.begin() + (size_t)i); @@ -2636,7 +2636,7 @@ logk_init(class logk *logk_ptr) */ logk_ptr->name = NULL; /* - * set varibles = 0 + * set variables = 0 */ logk_ptr->lk = 0.0; for (i = 0; i < MAX_LOG_K_INDICES; i++) diff --git a/src/phreeqcpp/tally.cpp b/src/phreeqcpp/tally.cpp index 5f703e93..0102a604 100644 --- a/src/phreeqcpp/tally.cpp +++ b/src/phreeqcpp/tally.cpp @@ -31,7 +31,7 @@ get_tally_table_rows_columns(int *rows, int *columns) returns number of rows and columns in table get_tally_table_row_heading(int row, char *string) row is C row number - returns row descripter for row + returns row descriptor for row get_tally_table_column_heading(int column, int *type, char *string) column is C column number returns column heading for column @@ -803,7 +803,7 @@ build_tally_table(void) char token[MAX_LENGTH]; const char* cptr; /* - * make list of all elements in all entitites + * make list of all elements in all entities * defines the number of rows in the table */ get_all_components(); @@ -811,7 +811,7 @@ build_tally_table(void) save_print_use = pr.use; pr.use = FALSE; /* - * find nuber of columns + * find number of columns */ count_tally_table_columns = 0; /* diff --git a/src/phreeqcpp/tidy.cpp b/src/phreeqcpp/tidy.cpp index 35ddce08..9449e350 100644 --- a/src/phreeqcpp/tidy.cpp +++ b/src/phreeqcpp/tidy.cpp @@ -4661,7 +4661,7 @@ ss_prep(LDBLE t, cxxSS *ss_ptr, int print) { if (print == TRUE) output_msg(sformatf( - "\nLocal minimum in the solidus curve coresponding to a maximum\nin the minimum stoichiometric saturation curve.\n\n")); + "\nLocal minimum in the solidus curve corresponding to a maximum\nin the minimum stoichiometric saturation curve.\n\n")); } else { diff --git a/src/phreeqcpp/transport.cpp b/src/phreeqcpp/transport.cpp index 6e69e8df..f27cffd2 100644 --- a/src/phreeqcpp/transport.cpp +++ b/src/phreeqcpp/transport.cpp @@ -1,67 +1,71 @@ -#include "Utils.h" -#include "Phreeqc.h" -#include "phqalloc.h" #include "Exchange.h" #include "GasPhase.h" #include "PPassemblage.h" +#include "Phreeqc.h" #include "SSassemblage.h" -#include "cxxKinetics.h" #include "Solution.h" +#include "Utils.h" +#include "cxxKinetics.h" +#include "phqalloc.h" #include LDBLE F_Re3 = F_C_MOL / (R_KJ_DEG_MOL * 1e3); -LDBLE tk_x2; // average tk_x of icell and jcell +LDBLE tk_x2; // average tk_x of icell and jcell LDBLE dV_dcell; // difference in Volt among icell and jcell int find_current; char token[MAX_LENGTH]; // implicit... -std::set dif_spec_names; -std::set dif_els_names; -std::map > neg_moles; +std::set dif_spec_names; +std::set dif_els_names; +std::map> neg_moles; std::map els; double *Ct2, *l_tk_x2, **A, **LU, **mixf, **mixf_stag; int mixf_comp_size = 0; -struct CURRENT_CELLS -{ - LDBLE dif, ele, R; // diffusive and electric components, relative cell resistance +struct CURRENT_CELLS { + LDBLE dif, ele, + R; // diffusive and electric components, relative cell resistance } *current_cells; -LDBLE sum_R, sum_Rd; // sum of R, sum of (current_cells[0].dif - current_cells[i].dif) * R -struct V_M // For calculating Vinograd and McBain's zero-charge, diffusive tranfer of individual solutes +LDBLE sum_R, sum_Rd; // sum of R, sum of (current_cells[0].dif - + // current_cells[i].dif) * R +struct V_M // For calculating Vinograd and McBain's zero-charge, diffusive + // transfer of individual solutes { - LDBLE grad, D, z, c, zc, Dz, Dzc; - LDBLE b_ij; // harmonic mean of cell properties, with EDL enrichment + LDBLE grad, D, z, c, zc, Dz, Dzc; + LDBLE b_ij; // harmonic mean of cell properties, with EDL enrichment }; -struct CT /* summed parts of V_M and mcd transfer in a timestep for all cells, for free + DL water */ +struct CT /* summed parts of V_M and mcd transfer in a timestep for all cells, + for free + DL water */ { - LDBLE kgw, dl_s, Dz2c, Dz2c_stag, visc1, visc2, J_ij_sum; - LDBLE A_ij_il, Dz2c_il, mixf_il; - int J_ij_count_spec, J_ij_il_count_spec; - struct V_M *v_m, *v_m_il; - class J_ij *J_ij, *J_ij_il; - int count_m_s; - class M_S *m_s; - int v_m_size, J_ij_size, m_s_size; + LDBLE kgw, dl_s, Dz2c, Dz2c_stag, visc1, visc2, J_ij_sum; + LDBLE A_ij_il, Dz2c_il, mixf_il; + int J_ij_count_spec, J_ij_il_count_spec; + struct V_M *v_m, *v_m_il; + class J_ij *J_ij, *J_ij_il; + int count_m_s; + class M_S *m_s; + int v_m_size, J_ij_size, m_s_size; } *ct = NULL; -std::map > cell_J_ij; +std::map> cell_J_ij; struct MOLES_ADDED /* total moles added to balance negative conc's */ { - char *name; - LDBLE moles; + char *name; + LDBLE moles; } *moles_added; int count_moles_added; +#if !defined(NPP) #if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005 -# define nullptr NULL +#define nullptr NULL #endif #if __cplusplus < 201103L // Check if C++ standard is pre-C++11 -# ifndef nullptr -# define nullptr NULL -# endif +#ifndef nullptr +#define nullptr NULL +#endif +#endif #endif - #if defined(PHREEQCI_GUI) #ifdef _DEBUG #define new DEBUG_NEW @@ -71,6334 +75,5897 @@ static char THIS_FILE[] = __FILE__; #endif /* ---------------------------------------------------------------------- */ -int Phreeqc:: -transport(void) +int Phreeqc::transport(void) /* ---------------------------------------------------------------------- */ { - int i, j, k, n; - int j_imm; - LDBLE b, f, mix_f_m, mix_f_imm; - LDBLE water_m, water_imm; - int first_c, last_c, b_c; - int max_iter; - char token[MAX_LENGTH]; - LDBLE kin_time, stagkin_time, kin_time_save; + int i, j, k, n; + int j_imm; + LDBLE b, f, mix_f_m, mix_f_imm; + LDBLE water_m, water_imm; + int first_c, last_c, b_c; + int max_iter; + char token[MAX_LENGTH]; + LDBLE kin_time, stagkin_time, kin_time_save; - int punch_boolean = 0; - LDBLE step_fraction; + int punch_boolean = 0; + LDBLE step_fraction; - state = TRANSPORT; - diffc_tr = diffc; - diffc_max = 0.0; - transp_surf = warn_fixed_Surf = warn_MCD_X = 0; - dV_dcell = current_A = 0.0; - current_cells = NULL; + state = TRANSPORT; + diffc_tr = diffc; + diffc_max = 0.0; + transp_surf = warn_fixed_Surf = warn_MCD_X = 0; + dV_dcell = current_A = 0.0; + current_cells = NULL; - /* mass_water_switch = TRUE; */ - /* - * Check existence of solutions - */ - j = -1; - /* check column solutions */ - for (i = 1; i <= count_cells; i++) - { - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); - if (use.Get_solution_ptr() == NULL) - { - input_error++; - error_string = sformatf( - "Solution %d is needed for transport, but is not defined.", i); - error_msg(error_string, CONTINUE); - } - else - cell_data[i].temp = use.Get_solution_ptr()->Get_tc(); - } + /* mass_water_switch = TRUE; */ + /* + * Check existence of solutions + */ + j = -1; + /* check column solutions */ + for (i = 1; i <= count_cells; i++) { + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); + if (use.Get_solution_ptr() == NULL) { + input_error++; + error_string = sformatf( + "Solution %d is needed for transport, but is not defined.", i); + error_msg(error_string, CONTINUE); + } else + cell_data[i].temp = use.Get_solution_ptr()->Get_tc(); + } - if (multi_Dflag) - { - sol_D = (class sol_D *) PHRQ_malloc((size_t) (all_cells)* sizeof(class sol_D)); - if (sol_D == NULL) - malloc_error(); - for (i = 0; i < all_cells; i++) - { - sol_D[i].count_spec = 0; - sol_D[i].count_exch_spec = 0; - sol_D[i].exch_total = 0; - sol_D[i].x_max = 0; - sol_D[i].viscos_f0 = 1.0; - sol_D[i].viscos_f = 1.0; - sol_D[i].tk_x = 298.15; - sol_D[i].spec = NULL; - sol_D[i].spec_size = 0; - } - //sol_D_dbg = sol_D; + if (multi_Dflag) { + sol_D = + (class sol_D *)PHRQ_malloc((size_t)(all_cells) * sizeof(class sol_D)); + if (sol_D == NULL) + malloc_error(); + for (i = 0; i < all_cells; i++) { + sol_D[i].count_spec = 0; + sol_D[i].count_exch_spec = 0; + sol_D[i].exch_total = 0; + sol_D[i].x_max = 0; + sol_D[i].viscos_0 = viscos_0_25; + sol_D[i].viscos = viscos_0_25; + sol_D[i].tk_x = 298.15; + sol_D[i].spec = NULL; + sol_D[i].spec_size = 0; + } + // sol_D_dbg = sol_D; - ct = (struct CT *) PHRQ_malloc((size_t) (all_cells)* sizeof(struct CT)); - if (ct == NULL) - malloc_error(); - for (i = 0; i < all_cells; i++) - { - ct[i].kgw = 1.0; - ct[i].dl_s = 0.0; - ct[i].Dz2c = ct[i].Dz2c_stag = 0.0; - ct[i].visc1 = ct[i].visc2 = 0.0; - ct[i].J_ij_sum = 0.0; - ct[i].A_ij_il = 0.0; - ct[i].Dz2c_il = 0.0; - ct[i].mixf_il = 0.0; - ct[i].J_ij_count_spec = 0; - ct[i].J_ij_il_count_spec = 0; - ct[i].v_m = NULL; - ct[i].v_m_il = NULL; - ct[i].J_ij = NULL; - ct[i].J_ij_il = NULL; - ct[i].m_s = NULL; - ct[i].v_m_size = ct[i].J_ij_size = ct[i].m_s_size = 0; - } - count_moles_added = (int)elements.size(); - moles_added = (struct MOLES_ADDED *) PHRQ_malloc((size_t) (count_moles_added)* sizeof(struct MOLES_ADDED)); - if (moles_added == NULL) - malloc_error(); + ct = (struct CT *)PHRQ_malloc((size_t)(all_cells) * sizeof(struct CT)); + if (ct == NULL) + malloc_error(); + for (i = 0; i < all_cells; i++) { + ct[i].kgw = 1.0; + ct[i].dl_s = 0.0; + ct[i].Dz2c = ct[i].Dz2c_stag = 0.0; + ct[i].visc1 = ct[i].visc2 = 0.0; + ct[i].J_ij_sum = 0.0; + ct[i].A_ij_il = 0.0; + ct[i].Dz2c_il = 0.0; + ct[i].mixf_il = 0.0; + ct[i].J_ij_count_spec = 0; + ct[i].J_ij_il_count_spec = 0; + ct[i].v_m = NULL; + ct[i].v_m_il = NULL; + ct[i].J_ij = NULL; + ct[i].J_ij_il = NULL; + ct[i].m_s = NULL; + ct[i].v_m_size = ct[i].J_ij_size = ct[i].m_s_size = 0; + } + count_moles_added = (int)elements.size(); + moles_added = (struct MOLES_ADDED *)PHRQ_malloc( + (size_t)(count_moles_added) * sizeof(struct MOLES_ADDED)); + if (moles_added == NULL) + malloc_error(); - for (i = 0; i < count_moles_added; i++) - { - moles_added[i].name = NULL; - moles_added[i].moles = 0; - } - } - try - { - /* check solution 0 */ - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, 0)); - if (!use.Get_solution_ptr()) - { - if (ishift == 1) - { - input_error++; - error_string = sformatf( - "Solution 0 is needed for transport, but is not defined."); - error_msg(error_string, CONTINUE); - } - else - Utilities::Rxn_copy(Rxn_solution_map, 1, 0); - } - else - { - if ((cell_data[0].potV = use.Get_solution_ptr()->Get_potV())) - dV_dcell = 1; - } + for (i = 0; i < count_moles_added; i++) { + moles_added[i].name = NULL; + moles_added[i].moles = 0; + } + } + try { + /* check solution 0 */ + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, 0)); + if (!use.Get_solution_ptr()) { + if (ishift == 1) { + input_error++; + error_string = + sformatf("Solution 0 is needed for transport, but is not defined."); + error_msg(error_string, CONTINUE); + } else + Utilities::Rxn_copy(Rxn_solution_map, 1, 0); + } else { + if ((cell_data[0].potV = use.Get_solution_ptr()->Get_potV())) + dV_dcell = 1; + } - /* check solution count_cells */ - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, count_cells + 1)); - if (!use.Get_solution_ptr()) - { - if (ishift == -1) - { - input_error++; - error_string = sformatf( - "Solution %d is needed for transport, but is not defined.", - count_cells + 1); - error_msg(error_string, CONTINUE); - } - else - Utilities::Rxn_copy(Rxn_solution_map, count_cells, count_cells + 1); - } - else - { - if ((cell_data[count_cells + 1].potV = use.Get_solution_ptr()->Get_potV())) - dV_dcell = 1; - } - /* - * Initialize temperature in stagnant cells ... - */ - for (n = 1; n <= stag_data.count_stag; n++) - { - for (i = 1; i <= count_cells; i++) - { - k = i + 1 + n * count_cells; - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, k)); - if (use.Get_solution_ptr() != NULL) - cell_data[k].temp = use.Get_solution_ptr()->Get_tc(); - if (n == 1 && implicit && use.Get_solution_ptr() == NULL) + /* check solution count_cells */ + use.Set_solution_ptr( + Utilities::Rxn_find(Rxn_solution_map, count_cells + 1)); + if (!use.Get_solution_ptr()) { + if (ishift == -1) { + input_error++; + error_string = + sformatf("Solution %d is needed for transport, but is not defined.", + count_cells + 1); + error_msg(error_string, CONTINUE); + } else + Utilities::Rxn_copy(Rxn_solution_map, count_cells, count_cells + 1); + } else { + if ((cell_data[count_cells + 1].potV = + use.Get_solution_ptr()->Get_potV())) + dV_dcell = 1; + } + /* + * Initialize temperature in stagnant cells ... + */ + for (n = 1; n <= stag_data.count_stag; n++) { + for (i = 1; i <= count_cells; i++) { + k = i + 1 + n * count_cells; + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, k)); + if (use.Get_solution_ptr() != NULL) + cell_data[k].temp = use.Get_solution_ptr()->Get_tc(); + if (n == 1 && implicit && use.Get_solution_ptr() == NULL) { + input_error++; + error_string = sformatf("Stagnant solution %d not found for implicit " + "diffusion with 1 stagnant layer.\n " + "Please define it, or set -implicit false.", + k); + error_msg(error_string, CONTINUE); + } + } + } + + if (fix_current && !dV_dcell && !implicit) { + warning_msg( + "fix_current (A) was defined, but potential in a boundary cell was " + "not.\n\tUsing 1e-8 V in cell 0 for calculating the potentials."); + cell_data[0].potV = 1e-8; + dV_dcell = 1; + } + if (dV_dcell) { + if (ishift) { + input_error++; + error_string = sformatf( + "Electro-diffusion cannot be combined with advective transport."); + error_msg(error_string, CONTINUE); + } + if (!multi_Dflag) { + input_error++; + error_string = sformatf( + "Electrical Field (potential) was defined, but needs -multi_D."); + error_msg(error_string, CONTINUE); + } else { + if (bcon_first != 1) { + bcon_first = 1; + error_string = + sformatf("Electrical Field (potential) was defined, assuming " + "constant boundary condition for first cell."); + warning_msg(error_string); + } + if (bcon_last != 1) { + bcon_last = 1; + error_string = + sformatf("Electrical Field (potential) was defined, assuming " + "constant boundary condition for last cell."); + warning_msg(error_string); + } + current_cells = (struct CURRENT_CELLS *)PHRQ_malloc( + (count_cells + 1) * sizeof(struct CURRENT_CELLS)); + if (current_cells == NULL) + malloc_error(); + for (int i = 0; i < count_cells + 1; i++) { + current_cells[i].dif = 0.0; + current_cells[i].ele = 0.0; + current_cells[i].R = 0.0; + } + } + } + if (implicit && interlayer_Dflag) { + input_error++; + error_string = sformatf("Interlayer diffusion cannot be calculated " + "implicitly. Please remove -implicit true."); + error_msg(error_string, CONTINUE); + } + if (implicit && !multi_Dflag) { + input_error++; + error_string = + sformatf("Implicit diffusion needs diffusion coefficients for " + "individual species. Please add -multi_d true."); + error_msg(error_string, CONTINUE); + } + if (implicit && !timest) { + error_string = sformatf( + "Time step not defined for diffusion, using -time_step 1 # seconds"); + warning_msg(error_string); + timest = 1; + } + // if (implicit && stag_data.count_stag > 1) + //{ + // error_string = sformatf( + // "Sorry, implicit diffusion can handle only 1 stagnant layer for + //now. Please remove -implicit true, or set -stagnant 1."); + // //error_msg(error_string, CONTINUE); + // } + if (implicit && current_cells == NULL) { + current_cells = (struct CURRENT_CELLS *)PHRQ_malloc( + (count_cells + 1) * sizeof(struct CURRENT_CELLS)); + if (current_cells == NULL) + malloc_error(); + for (int i = 0; i < count_cells + 1; i++) { + current_cells[i].dif = 0.0; + current_cells[i].ele = 0.0; + current_cells[i].R = 0.0; + } + } + + /* + * First equilibrate solutions + */ + dup_print("Equilibrating initial solutions", TRUE); + transport_step = 0; + for (i = 0; i <= count_cells + 1; i++) { + if (!implicit && ((bcon_first == 2 && i == 0) || + (bcon_last == 2 && i == count_cells + 1))) + continue; + set_initial_moles(i); + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (use.Get_surface_ptr() != NULL && + use.Get_surface_ptr()->Get_transport()) + transp_surf = TRUE; + if (transp_surf && !multi_Dflag) { + error_string = + sformatf("-multi_d must be defined for surface transport"); + error_msg(error_string, CONTINUE); + } + if (multi_Dflag == TRUE) { + fill_spec(cell_no, 0); + } + print_punch(i, true); + + /* if (i > 0 && i <= count_cells)*/ + saver(); + } + /* + * Also stagnant cells + */ + for (n = 1; n <= stag_data.count_stag; n++) { + for (i = 1; i <= count_cells; i++) { + k = i + 1 + n * count_cells; + cell_no = k; + if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) { + set_initial_moles(k); + set_and_run_wrapper(k, NOMIX, FALSE, k, 0.0); + if (multi_Dflag == TRUE) { + fill_spec(cell_no, i); + } + print_punch(k, true); + saver(); + } + } + } + /* + * Initialize mixing factors, define kinetics times + * for multicomponent diffusion, limit mixing by diffc_max (usually from + * H+) + */ + if (multi_Dflag) + diffc_tr = diffc_max; + if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1)) { + /* multi_D calc's are OK if all cells have the same amount of water */ + if (multi_Dflag == TRUE) { + snprintf(token, sizeof(token), + "multi_D calc's and stagnant: define MIXing factors " + "explicitly, or \n\t give in -multi_D the Dw used for " + "calculating the mobile-immobile exchange factor."); + warning_msg(token); + } + + Rxn_mix_map.clear(); + } + /* + * mix[] is extended in init_mix(), to accommodate column mix factors + */ + nmix = init_mix(); + heat_nmix = init_heat_mix(nmix); + if (nmix < 2) + stagkin_time = timest; + else + stagkin_time = timest / (double)nmix; + if (ishift != 0) + kin_time = timest / (1 + (double)nmix); + else + kin_time = stagkin_time; + kin_time_save = kin_time; + + /* Reaction defined for a shift... */ + if (!ishift) { + if (nmix < 2) + step_fraction = 1.0; + else + step_fraction = 1.0 / nmix; + } else + step_fraction = 1.0 / (1.0 + nmix); + /* + * Set boundary conditions, transport direction + */ + last_model.force_prep = true; + if ((ishift == 0) || (bcon_first == 1) || (bcon_last == 1)) + b_c = 1; + else + b_c = 0; + if (ishift >= 0) { + last_c = count_cells; + first_c = 1; + } else { + last_c = 1; + first_c = count_cells; + } + /* + * Define stagnant/mobile mix structure, if not read explicitly. + * + * With count_stag = 1, mix factors are calculated from exchange factor + * alpha + * (= exch_f), mobile th_m and immobile th_im porosity. + * These variables are read under keyword TRANSPORT, after stagnant, in + * structure stag_data. + * MIX 'cell_no' in input file can be an alternative for the calculation + * here. + */ + if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1)) { + b = stag_data.th_m / (stag_data.th_m + stag_data.th_im); + f = exp(-stag_data.exch_f * stagkin_time / (b * stag_data.th_im)); + mix_f_imm = b - b * f; + mix_f_m = mix_f_imm * stag_data.th_im / stag_data.th_m; + for (j = 1; j <= count_cells; j++) { + j_imm = j + (1 + count_cells); + if (Utilities::Rxn_find(Rxn_solution_map, j) == NULL) + error_msg("Could not find mobile cell solution in TRANSPORT.", STOP); + if (Utilities::Rxn_find(Rxn_solution_map, j_imm) == NULL) + // error_msg + //("Could not find immobile cell solution in TRANSPORT.", + // STOP); + continue; + water_m = Utilities::Rxn_find(Rxn_solution_map, j)->Get_mass_water(); + water_imm = + Utilities::Rxn_find(Rxn_solution_map, j_imm)->Get_mass_water(); + /* + * Define C_m = (1 - mix_f_m) * C_m0 + mix_f_m) * C_im0 + */ + { + cxxMix temp_mix; + temp_mix.Set_n_user(j); + temp_mix.Set_n_user_end(j); + temp_mix.Add(j, 1 - mix_f_m); + temp_mix.Add(j_imm, mix_f_m * water_m / water_imm); + Rxn_mix_map[j] = temp_mix; + } + /* + * Define C_im = mix_f_imm * C_m0 + (1 - mix_f_imm) * C_im0, or... + */ + { + cxxMix temp_mix; + temp_mix.Set_n_user(j_imm); + temp_mix.Set_n_user_end(j_imm); + temp_mix.Add(j_imm, 1 - mix_f_imm); + temp_mix.Add(j, mix_f_imm * water_imm / water_m); + Rxn_mix_map[j_imm] = temp_mix; + } + } + + if (heat_nmix > 0) { + /* + * Assumption: D_e used for calculating exch_f in input file equals + * diffc + */ + f = stag_data.exch_f * (heat_diffc - diffc) / diffc / tempr; + f = exp(-f * stagkin_time / (b * stag_data.th_im)); + heat_mix_f_imm = b - b * f; + heat_mix_f_m = heat_mix_f_imm * stag_data.th_im / stag_data.th_m; + } + } + /* + * Stop if error + */ + if (get_input_errors() > 0) { + error_msg("Program terminating due to input errors.", STOP); + } + /* + * Now transport + */ + if (implicit) + snprintf(token, sizeof(token), + "\nCalculating implicit transport: %d (mobile) cells, %d " + "shifts, %d mixruns, max. mixf = %g.\n\n", + count_cells, count_shifts - transport_start + 1, nmix, max_mixf); + else + snprintf(token, sizeof(token), + "\nCalculating transport: %d (mobile) cells, %d shifts, %d " + "mixruns...\n\n", + count_cells, count_shifts - transport_start + 1, nmix); + warning_msg(token); + max_iter = 0; + for (transport_step = transport_start; transport_step <= count_shifts; + transport_step++) { + /* + * Set initial moles of phases + */ + for (i = 0; i <= count_cells + 1; i++) { + if (!dV_dcell && !implicit && (i == 0 || i == count_cells + 1)) + continue; + set_initial_moles(i); + } + /* + * Also stagnant cells + */ + for (n = 1; n <= stag_data.count_stag; n++) { + for (i = 1; i <= count_cells; i++) { + k = i + 1 + n * count_cells; + cell_no = k; + if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) + set_initial_moles(k); + } + } + /* + * Start diffusing if boundary cond = 1, (fixed c, or closed) + */ + if (b_c == 1) { + /* For half of mixing steps */ + for (j = 1; j <= floor((LDBLE)nmix / 2); j++) { + rate_sim_time_start = ((double)transport_step - 1) * timest + + ((double)j - 1) * kin_time; + rate_sim_time = rate_sim_time_start + kin_time; + + mixrun = j; + if (multi_Dflag && j == floor((LDBLE)nmix / 2)) { + // snprintf(token, sizeof(token), + // "Transport step %3d. Multicomponent diffusion run %3d.", + // transport_step, j); + // dup_print(token, FALSE); + } else if (!multi_Dflag) { + snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.", + transport_step, j); + dup_print(token, FALSE); + } + + if (heat_nmix > 0 && !implicit) { + heat_mix(heat_nmix); + /* equilibrate again ... */ + for (i = 1; i <= count_cells; i++) { + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (multi_Dflag) + fill_spec(i, i - 1); + saver(); + } + } + /* Go through cells */ + if (transp_surf) { + if (disp_surf(stagkin_time) == ERROR) + error_msg("Error in surface transport, stopping.", STOP); + } + if (implicit) + diffuse_implicit(stagkin_time, stag_data.count_stag); + else if (multi_Dflag) + multi_D(stagkin_time, 1, FALSE); + + for (i = 0; i <= count_cells + 1; i++) { + if (!dV_dcell && (i == 0 || i == count_cells + 1) && !implicit) { + if (j == nmix && stag_data.count_stag == 0 && + (cell_data[0].print || cell_data[0].punch || + cell_data[count_cells + 1].print || + cell_data[count_cells + 1].punch)) + print_punch(i, false); + continue; + } + if (overall_iterations > max_iter) + max_iter = overall_iterations; + cell_no = i; + if (multi_Dflag) + snprintf( + token, sizeof(token), + "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, j, i, max_iter); + else + snprintf( + token, sizeof(token), + "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, j, i, max_iter); + status(0, token); + + if (i == 0 || i == count_cells + 1) { + if (dV_dcell) + run_reactions(i, kin_time, MIX_BS, step_fraction); // nsaver = i + else + run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i + } else { + run_reactions(i, kin_time, DISP, step_fraction); // n_saver = -2 + } + if (multi_Dflag) + fill_spec(i, 0); + + /* punch and output file */ + if (ishift == 0 && j == nmix && + (stag_data.count_stag == 0 || + (implicit && stag_data.count_stag == 1))) + print_punch(i, true); + if (i > 1) + Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1); + saver(); + } + + if (!dV_dcell) + Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells); + /* Stagnant zone mixing after completion of each + diffusive/dispersive step ... */ + rate_sim_time_start = ((double)transport_step - 1) * timest + + ((double)j - 1) * stagkin_time; + rate_sim_time = rate_sim_time_start + stagkin_time; + + if (stag_data.count_stag > 0) { + if (ishift == 0 && j == nmix) + punch_boolean = TRUE; + else + punch_boolean = FALSE; + for (i = 0; i <= count_cells + 1; + i++) // allow for stagnant cell mixing with boundary cells + { + mix_stag(i, stagkin_time, punch_boolean, step_fraction); + } + } + if (ishift == 0 && j == nmix && stag_data.count_stag > 0) { + for (n = 1; n <= stag_data.count_stag; n++) { + for (i = 1; i <= count_cells; i++) { + k = i + 1 + n * count_cells; + if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) + continue; + print_punch(k, false); + } + } + } + } + } + /* + * Advective transport + */ + if (ishift != 0) { + snprintf(token, sizeof(token), "Transport step %3d.", transport_step); + dup_print(token, FALSE); + if (b_c == 1) + rate_sim_time_start = ((double)transport_step - 1) * timest + + ((double)j - 1) * kin_time; + else + rate_sim_time_start = ((double)transport_step - 1) * timest; + rate_sim_time = rate_sim_time_start + kin_time; + + /* halftime kinetics for resident water in first cell ... */ + if (Utilities::Rxn_find(Rxn_kinetics_map, first_c) != NULL && + count_cells > 1) { + cell_no = first_c; + kin_time = kin_time_save / 2; + run_reactions(first_c, kin_time, NOMIX, 0.0); + saver(); + kin_time = kin_time_save; + } + + /* for each cell in column */ + for (i = last_c; i != (first_c - ishift); i -= ishift) + Utilities::Rxn_copy(Rxn_solution_map, i - ishift, i); + + /* if boundary_solutions must be flushed by the flux from the column... + if (ishift == 1 && bcon_last == 3) + solution_duplicate (last_c, last_c + 1); + else if (ishift == -1 && bcon_first == 3) + solution_duplicate (last_c, last_c - 1); + */ + if (transp_surf) { + for (i = last_c + ishift; i != (first_c - ishift); i -= ishift) { + if ((ishift == 1 && i == last_c + 1 && bcon_last != 3) || + (ishift == -1 && i == last_c - 1 && bcon_first != 3)) + continue; + cxxSurface *surface_ptr = + Utilities::Rxn_find(Rxn_surface_map, i - ishift); + if (surface_ptr == NULL) { + if ((Utilities::Rxn_find(Rxn_surface_map, i) != NULL) && + ((i == 0 && bcon_first == 3) || + (i == count_cells + 1 && bcon_last == 3))) { + Rxn_surface_map.erase(i); + } + continue; + } + if (surface_ptr->Get_transport()) { + cxxSurface *surface_ptr1 = + Utilities::Rxn_find(Rxn_surface_map, i); + if (surface_ptr1 == NULL) { + cxxSurface surf; + surf.Set_n_user(i); + surf.Set_n_user_end(i); + Rxn_surface_map[i] = surf; + } + if (i == first_c) { + Rxn_surface_map[i] = mobile_surface_copy(surface_ptr, i, false); + } else { + Rxn_surface_map[i] = mobile_surface_copy(surface_ptr, i, true); + } + } + } + } + + /* + * thermal diffusion when nmix = 0... + */ + if (nmix == 0 && heat_nmix > 0 && !implicit) { + heat_mix(heat_nmix); + /* equilibrate again ... */ + for (i = 1; i <= count_cells; i++) { + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (multi_Dflag) + fill_spec(i, i - 1); + saver(); + } + } + + for (i = 1; i <= count_cells; i++) { + if (i == first_c && count_cells > 1) + kin_time /= 2; + cell_no = i; + if (multi_Dflag) + snprintf( + token, sizeof(token), + "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, 0, i, max_iter); + else + snprintf( + token, sizeof(token), + "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, 0, i, max_iter); + status(0, token); + run_reactions(i, kin_time, NOMIX, step_fraction); + if (multi_Dflag == TRUE) + fill_spec(i, i - 1); + if (overall_iterations > max_iter) + max_iter = overall_iterations; + if (nmix == 0 && stag_data.count_stag == 0) + print_punch(i, true); + if (i == first_c && count_cells > 1) + kin_time = kin_time_save; + saver(); + + /* If nmix is zero, stagnant zone mixing after advective step ... */ + if ((nmix == 0) && (stag_data.count_stag > 0)) { + mix_stag(i, stagkin_time, TRUE, step_fraction); + } + } + if (nmix == 0 && stag_data.count_stag > 0) { + for (n = 1; n <= stag_data.count_stag; n++) { + for (i = 1; i <= count_cells; i++) { + k = i + 1 + n * count_cells; + if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) + continue; + print_punch(k, false); + } + } + } + } + /* + * Further dispersive and diffusive transport + */ + if (b_c != 1) + j = 1; + for (; j <= nmix; j++) // loop on j + { + mixrun = j; + if (multi_Dflag && j == nmix && (transport_step % print_modulus == 0)) { + snprintf(token, sizeof(token), + "Transport step %3d. Multicomponent diffusion run %3d.", + transport_step, j); + dup_print(token, FALSE); + } else if (!multi_Dflag) { + snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.", + transport_step, j); + dup_print(token, FALSE); + } + rate_sim_time_start = + ((double)transport_step - 1) * timest + ((double)j - 1) * kin_time; + if (ishift != 0) + rate_sim_time_start += kin_time; + rate_sim_time = rate_sim_time_start + kin_time; + + if (heat_nmix > 0 && !implicit) { + heat_mix(heat_nmix); + /* equilibrate again ... */ + for (i = 1; i <= count_cells; i++) { + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (multi_Dflag) + fill_spec(i, i - 1); + saver(); + } + } + if (transp_surf) { + if (disp_surf(stagkin_time) == ERROR) + error_msg("Error in surface transport, stopping.", STOP); + } + if (implicit) + diffuse_implicit(stagkin_time, stag_data.count_stag); + else if (multi_Dflag) + multi_D(stagkin_time, 1, FALSE); + + /* for each cell in column */ + for (i = 0; i <= count_cells + 1; i++) { + if (!dV_dcell && (i == 0 || i == count_cells + 1) && !implicit) { + if (j == nmix && stag_data.count_stag == 0 && + (cell_data[0].print || cell_data[0].punch || + cell_data[count_cells + 1].print || + cell_data[count_cells + 1].punch)) + print_punch(i, false); + continue; + } + if (overall_iterations > max_iter) + max_iter = overall_iterations; + cell_no = i; + if (multi_Dflag) + snprintf( + token, sizeof(token), + "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, j, i, max_iter); + else + snprintf( + token, sizeof(token), + "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, j, i, max_iter); + status(0, token); + + if (i == 0 || i == count_cells + 1) { + if (dV_dcell) + run_reactions(i, kin_time, MIX_BS, step_fraction); // nsaver = i + else + run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i + } else { + run_reactions(i, kin_time, DISP, step_fraction); + } + if (multi_Dflag == TRUE) + fill_spec(i, 0); + if (j == nmix && (stag_data.count_stag == 0 || + (implicit && stag_data.count_stag == 1))) + print_punch(i, true); + if (i > 1) + Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1); + saver(); + } + if (!dV_dcell) + Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells); + /* Stagnant zone mixing after completion of each diffusive/dispersive + * step ... */ + rate_sim_time_start = ((double)transport_step - 1) * timest + + ((double)j - 1) * stagkin_time; + rate_sim_time = rate_sim_time_start + stagkin_time; + + if (stag_data.count_stag > 0) { + if (j == nmix) + punch_boolean = TRUE; + else + punch_boolean = FALSE; + for (i = 0; i <= count_cells + 1; + i++) // allow for stagnant cell mixing with boundary cells + { + mix_stag(i, stagkin_time, punch_boolean, step_fraction); + } + } + if (j == nmix && ((stag_data.count_stag > 0/* && !implicit) || (implicit && stag_data.count_stag == 1*/))) { - input_error++; - error_string = sformatf( - "Stagnant solution %d not found for implicit diffusion with 1 stagnant layer.\n Please define it, or set -implicit false.", k); - error_msg(error_string, CONTINUE); - } - } - } + for (n = 1; n <= stag_data.count_stag; n++) { + for (i = 1; i <= count_cells; i++) { + k = i + 1 + n * count_cells; + if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) + continue; + cell_no = k; + print_punch(k, false); + } + } + } + } + if (dump_modulus != 0 && (transport_step % dump_modulus) == 0) + dump(); + } + screen_msg("\n"); - if (fix_current && !dV_dcell && !implicit) - { - warning_msg("fix_current (A) was defined, but potential in a boundary cell was not.\n\tUsing 1e-8 V in cell 0 for calculating the potentials."); - cell_data[0].potV = 1e-8; - dV_dcell = 1; - } - if (dV_dcell) - { - if (ishift) - { - input_error++; - error_string = sformatf( - "Electro-diffusion cannot be combined with advective transport."); - error_msg(error_string, CONTINUE); - } - if (!multi_Dflag) - { - input_error++; - error_string = sformatf( - "Electrical Field (potential) was defined, but needs -multi_D."); - error_msg(error_string, CONTINUE); - } - else - { - if (bcon_first != 1) - { - bcon_first = 1; - error_string = sformatf( - "Electrical Field (potential) was defined, assuming constant boundary condition for first cell."); - warning_msg(error_string); - } - if (bcon_last != 1) - { - bcon_last = 1; - error_string = sformatf( - "Electrical Field (potential) was defined, assuming constant boundary condition for last cell."); - warning_msg(error_string); - } - current_cells = (struct CURRENT_CELLS *) PHRQ_malloc( - (count_cells + 1) * sizeof(struct CURRENT_CELLS)); - if (current_cells == NULL) - malloc_error(); - for (int i = 0; i < count_cells + 1; i++) - { - current_cells[i].dif = 0.0; - current_cells[i].ele = 0.0; - current_cells[i].R = 0.0; - } - } - } - if (implicit && interlayer_Dflag) - { - input_error++; - error_string = sformatf( - "Interlayer diffusion cannot be calculated implicitly. Please remove -implicit true."); - error_msg(error_string, CONTINUE); - } - if (implicit && !multi_Dflag) - { - input_error++; - error_string = sformatf( - "Implicit diffusion needs diffusion coefficients for individual species. Please add -multi_d true."); - error_msg(error_string, CONTINUE); - } - if (implicit && !timest) - { - error_string = sformatf( - "Time step not defined for diffusion, using -time_step 1 # seconds"); - warning_msg(error_string); - timest = 1; - } - //if (implicit && stag_data.count_stag > 1) - //{ - // error_string = sformatf( - // "Sorry, implicit diffusion can handle only 1 stagnant layer for now. Please remove -implicit true, or set -stagnant 1."); - // //error_msg(error_string, CONTINUE); - //} - if (implicit && current_cells == NULL) - { - current_cells = (struct CURRENT_CELLS *) PHRQ_malloc( - (count_cells + 1) * sizeof(struct CURRENT_CELLS)); - if (current_cells == NULL) - malloc_error(); - for (int i = 0; i < count_cells + 1; i++) - { - current_cells[i].dif = 0.0; - current_cells[i].ele = 0.0; - current_cells[i].R = 0.0; - } - } + if (implicit && neg_moles.size()) { + std::map>::iterator it1; + std::map::iterator it2; + for (i = 0; i <= all_cells; i++) { + if ((it1 = neg_moles.find(i)) != neg_moles.end() && + (els = it1->second).size()) { + for (it2 = els.begin(); it2 != els.end(); it2++) { + for (int i1 = 0; i1 < count_moles_added; i1++) { + if (moles_added[i1].name && + !strcmp(moles_added[i1].name, it2->first.c_str())) { + moles_added[i1].moles -= it2->second; + break; + } else if (!moles_added[i1].moles) { + moles_added[i1].name = string_duplicate(it2->first.c_str()); + moles_added[i1].moles -= it2->second; + break; + } + } + } + } + } + } - /* - * First equilibrate solutions - */ - dup_print("Equilibrating initial solutions", TRUE); - transport_step = 0; - for (i = 0; i <= count_cells + 1; i++) - { - if (!implicit && ((bcon_first == 2 && i == 0) || - (bcon_last == 2 && i == count_cells + 1))) - continue; - set_initial_moles(i); - cell_no = i; - set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); - if (use.Get_surface_ptr() != NULL && use.Get_surface_ptr()->Get_transport()) - transp_surf = TRUE; - if (transp_surf && !multi_Dflag) - { - error_string = sformatf( - "-multi_d must be defined for surface transport"); - error_msg(error_string, CONTINUE); - } - if (multi_Dflag == TRUE) - { - fill_spec(cell_no, 0); - } - print_punch(i, true); - - /* if (i > 0 && i <= count_cells)*/ - saver(); - } - /* - * Also stagnant cells - */ - for (n = 1; n <= stag_data.count_stag; n++) - { - for (i = 1; i <= count_cells; i++) - { - k = i + 1 + n * count_cells; - cell_no = k; - if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) - { - set_initial_moles(k); - set_and_run_wrapper(k, NOMIX, FALSE, k, 0.0); - if (multi_Dflag == TRUE) - { - fill_spec(cell_no, i); - } - print_punch(k, true); - saver(); - } - } - } - /* - * Initialize mixing factors, define kinetics times - * for multicomponent diffusion, limit mixing by diffc_max (usually from H+) - */ - if (multi_Dflag) - diffc_tr = diffc_max; - if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1)) - { - /* multi_D calc's are OK if all cells have the same amount of water */ - if (multi_Dflag == TRUE) - { - snprintf(token, sizeof(token), "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor."); - warning_msg(token); - } - - Rxn_mix_map.clear(); - } - /* - * mix[] is extended in init_mix(), to accommodate column mix factors - */ - nmix = init_mix(); - heat_nmix = init_heat_mix(nmix); - if (nmix < 2) - stagkin_time = timest; - else - stagkin_time = timest / (double)nmix; - if (ishift != 0) - kin_time = timest / (1 + (double)nmix); - else - kin_time = stagkin_time; - kin_time_save = kin_time; - - /* Reaction defined for a shift... */ - if (!ishift) - { - if (nmix < 2) - step_fraction = 1.0; - else - step_fraction = 1.0 / nmix; - } - else - step_fraction = 1.0 / (1.0 + nmix); - /* - * Set boundary conditions, transport direction - */ - last_model.force_prep = true; - if ((ishift == 0) || (bcon_first == 1) || (bcon_last == 1)) - b_c = 1; - else - b_c = 0; - if (ishift >= 0) - { - last_c = count_cells; - first_c = 1; - } - else - { - last_c = 1; - first_c = count_cells; - } - /* - * Define stagnant/mobile mix structure, if not read explicitly. - * - * With count_stag = 1, mix factors are calculated from exchange factor alpha - * (= exch_f), mobile th_m and immobile th_im porosity. - * These variables are read under keyword TRANSPORT, after stagnant, in - * structure stag_data. - * MIX 'cell_no' in input file can be an alternative for the calculation here. - */ - if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1)) - { - b = stag_data.th_m / (stag_data.th_m + stag_data.th_im); - f = exp(-stag_data.exch_f * stagkin_time / (b * stag_data.th_im)); - mix_f_imm = b - b * f; - mix_f_m = mix_f_imm * stag_data.th_im / stag_data.th_m; - for (j = 1; j <= count_cells; j++) - { - j_imm = j + (1 + count_cells); - if (Utilities::Rxn_find(Rxn_solution_map, j) == NULL) - error_msg - ("Could not find mobile cell solution in TRANSPORT.", - STOP); - if (Utilities::Rxn_find(Rxn_solution_map, j_imm) == NULL) - //error_msg - //("Could not find immobile cell solution in TRANSPORT.", - //STOP); - continue; - water_m = Utilities::Rxn_find(Rxn_solution_map, j)->Get_mass_water(); - water_imm = Utilities::Rxn_find(Rxn_solution_map, j_imm)->Get_mass_water(); - /* - * Define C_m = (1 - mix_f_m) * C_m0 + mix_f_m) * C_im0 - */ - { - cxxMix temp_mix; - temp_mix.Set_n_user(j); - temp_mix.Set_n_user_end(j); - temp_mix.Add(j, 1 - mix_f_m); - temp_mix.Add(j_imm, mix_f_m * water_m / water_imm); - Rxn_mix_map[j] = temp_mix; - } - /* - * Define C_im = mix_f_imm * C_m0 + (1 - mix_f_imm) * C_im0, or... - */ - { - cxxMix temp_mix; - temp_mix.Set_n_user(j_imm); - temp_mix.Set_n_user_end(j_imm); - temp_mix.Add(j_imm, 1 - mix_f_imm); - temp_mix.Add(j, mix_f_imm * water_imm / water_m); - Rxn_mix_map[j_imm] = temp_mix; - } - } - - if (heat_nmix > 0) - { - /* - * Assumption: D_e used for calculating exch_f in input file equals diffc - */ - f = stag_data.exch_f * (heat_diffc - diffc) / diffc / tempr; - f = exp(-f * stagkin_time / (b * stag_data.th_im)); - heat_mix_f_imm = b - b * f; - heat_mix_f_m = - heat_mix_f_imm * stag_data.th_im / stag_data.th_m; - } - } - /* - * Stop if error - */ - if (get_input_errors() > 0) - { - error_msg("Program terminating due to input errors.", STOP); - } - /* - * Now transport - */ - if (implicit) - snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n", - count_cells, count_shifts - transport_start + 1, nmix, max_mixf); - else - snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n", - count_cells, count_shifts - transport_start + 1, nmix); - warning_msg(token); - max_iter = 0; - for (transport_step = transport_start; transport_step <= count_shifts; - transport_step++) - { - /* - * Set initial moles of phases - */ - for (i = 0; i <= count_cells + 1; i++) - { - if (!dV_dcell && !implicit && (i == 0 || i == count_cells + 1)) - continue; - set_initial_moles(i); - } - /* - * Also stagnant cells - */ - for (n = 1; n <= stag_data.count_stag; n++) - { - for (i = 1; i <= count_cells; i++) - { - k = i + 1 + n * count_cells; - cell_no = k; - if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) - set_initial_moles(k); - } - } - /* - * Start diffusing if boundary cond = 1, (fixed c, or closed) - */ - if (b_c == 1) - { - /* For half of mixing steps */ - for (j = 1; j <= floor((LDBLE)nmix / 2); j++) - { - rate_sim_time_start = ((double)transport_step - 1) * - timest + ((double)j - 1) * kin_time; - rate_sim_time = rate_sim_time_start + kin_time; - - mixrun = j; - if (multi_Dflag && j == floor((LDBLE)nmix / 2)) - { - //snprintf(token, sizeof(token), - // "Transport step %3d. Multicomponent diffusion run %3d.", - // transport_step, j); - //dup_print(token, FALSE); - } - else if (!multi_Dflag) - { - snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.", - transport_step, j); - dup_print(token, FALSE); - } - - if (heat_nmix > 0 && !implicit) - { - heat_mix(heat_nmix); - /* equilibrate again ... */ - for (i = 1; i <= count_cells; i++) - { - cell_no = i; - set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); - if (multi_Dflag) - fill_spec(i, i - 1); - saver(); - } - } - /* Go through cells */ - if (transp_surf) - { - if (disp_surf(stagkin_time) == ERROR) - error_msg("Error in surface transport, stopping.", - STOP); - } - if (implicit) - diffuse_implicit(stagkin_time, stag_data.count_stag); - else if (multi_Dflag) - multi_D(stagkin_time, 1, FALSE); - - for (i = 0; i <= count_cells + 1; i++) - { - if (!dV_dcell && (i == 0 || i == count_cells + 1) && !implicit) - { - if (j == nmix && stag_data.count_stag == 0 && - (cell_data[0].print || cell_data[0].punch || - cell_data[count_cells + 1].print || cell_data[count_cells + 1].punch)) - print_punch(i, false); - continue; - } - if (overall_iterations > max_iter) - max_iter = overall_iterations; - cell_no = i; - if (multi_Dflag) - snprintf(token, sizeof(token), - "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", - transport_step, j, i, max_iter); - else - snprintf(token, sizeof(token), - "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", - transport_step, j, i, max_iter); - status(0, token); - - if (i == 0 || i == count_cells + 1) - { - if (dV_dcell) - run_reactions(i, kin_time, MIX_BS, step_fraction); // nsaver = i - else - run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i - } - else - { - run_reactions(i, kin_time, DISP, step_fraction); // n_saver = -2 - } - if (multi_Dflag) - fill_spec(i, 0); - - /* punch and output file */ - if (ishift == 0 && j == nmix && (stag_data.count_stag == 0 || (implicit && stag_data.count_stag == 1))) - print_punch(i, true); - if (i > 1) - Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1); - saver(); - } - - if (!dV_dcell) - Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells); - /* Stagnant zone mixing after completion of each - diffusive/dispersive step ... */ - rate_sim_time_start = ((double)transport_step - 1) * - timest + ((double)j - 1) * stagkin_time; - rate_sim_time = rate_sim_time_start + stagkin_time; - - if (stag_data.count_stag > 0) - { - if (ishift == 0 && j == nmix) - punch_boolean = TRUE; - else - punch_boolean = FALSE; - for (i = 0; i <= count_cells + 1; i++) // allow for stagnant cell mixing with boundary cells - { - mix_stag(i, stagkin_time, punch_boolean, step_fraction); - } - } - if (ishift == 0 && j == nmix && stag_data.count_stag > 0) - { - for (n = 1; n <= stag_data.count_stag; n++) - { - for (i = 1; i <= count_cells; i++) - { - k = i + 1 + n * count_cells; - if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) - continue; - print_punch(k, false); - } - } - } - } - } - /* - * Advective transport - */ - if (ishift != 0) - { - snprintf(token, sizeof(token), "Transport step %3d.", transport_step); - dup_print(token, FALSE); - if (b_c == 1) - rate_sim_time_start = ((double)transport_step - 1) * - timest + ((double)j - 1) * kin_time; - else - rate_sim_time_start = ((double)transport_step - 1) * timest; - rate_sim_time = rate_sim_time_start + kin_time; - - /* halftime kinetics for resident water in first cell ... */ - if (Utilities::Rxn_find(Rxn_kinetics_map, first_c) != NULL && count_cells > 1) - { - cell_no = first_c; - kin_time = kin_time_save / 2; - run_reactions(first_c, kin_time, NOMIX, 0.0); - saver(); - kin_time = kin_time_save; - } - - /* for each cell in column */ - for (i = last_c; i != (first_c - ishift); i -= ishift) - Utilities::Rxn_copy(Rxn_solution_map, i - ishift, i); - - /* if boundary_solutions must be flushed by the flux from the column... - if (ishift == 1 && bcon_last == 3) - solution_duplicate (last_c, last_c + 1); - else if (ishift == -1 && bcon_first == 3) - solution_duplicate (last_c, last_c - 1); - */ - if (transp_surf) - { - for (i = last_c + ishift; i != (first_c - ishift); - i -= ishift) - { - if ((ishift == 1 && i == last_c + 1 && bcon_last != 3) || - (ishift == -1 && i == last_c - 1 && bcon_first != 3)) - continue; - cxxSurface * surface_ptr = Utilities::Rxn_find(Rxn_surface_map, i - ishift); - if (surface_ptr == NULL) - { - if ((Utilities::Rxn_find(Rxn_surface_map, i) != NULL) && - ((i == 0 && bcon_first == 3) - || (i == count_cells + 1 && bcon_last == 3))) - { - Rxn_surface_map.erase(i); - } - continue; - } - if (surface_ptr->Get_transport()) - { - cxxSurface * surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i); - if (surface_ptr1 == NULL) - { - cxxSurface surf; - surf.Set_n_user(i); - surf.Set_n_user_end(i); - Rxn_surface_map[i] = surf; - } - if (i == first_c) - { - Rxn_surface_map[i] = mobile_surface_copy(surface_ptr, i, false); - } - else - { - Rxn_surface_map[i] = mobile_surface_copy(surface_ptr, i, true); - } - } - } - } - - /* - * thermal diffusion when nmix = 0... - */ - if (nmix == 0 && heat_nmix > 0 && !implicit) - { - heat_mix(heat_nmix); - /* equilibrate again ... */ - for (i = 1; i <= count_cells; i++) - { - cell_no = i; - set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); - if (multi_Dflag) - fill_spec(i, i - 1); - saver(); - } - } - - for (i = 1; i <= count_cells; i++) - { - if (i == first_c && count_cells > 1) - kin_time /= 2; - cell_no = i; - if (multi_Dflag) - snprintf(token, sizeof(token), - "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", - transport_step, 0, i, max_iter); - else - snprintf(token, sizeof(token), - "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", - transport_step, 0, i, max_iter); - status(0, token); - run_reactions(i, kin_time, NOMIX, step_fraction); - if (multi_Dflag == TRUE) - fill_spec(i, i - 1); - if (overall_iterations > max_iter) - max_iter = overall_iterations; - if (nmix == 0 && stag_data.count_stag == 0) - print_punch(i, true); - if (i == first_c && count_cells > 1) - kin_time = kin_time_save; - saver(); - - /* If nmix is zero, stagnant zone mixing after advective step ... */ - if ((nmix == 0) && (stag_data.count_stag > 0)) - { - mix_stag(i, stagkin_time, TRUE, step_fraction); - } - } - if (nmix == 0 && stag_data.count_stag > 0) - { - for (n = 1; n <= stag_data.count_stag; n++) - { - for (i = 1; i <= count_cells; i++) - { - k = i + 1 + n * count_cells; - if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) - continue; - print_punch(k, false); - } - } - } - } - /* - * Further dispersive and diffusive transport - */ - if (b_c != 1) - j = 1; - for (; j <= nmix; j++) // loop on j - { - mixrun = j; - if (multi_Dflag && j == nmix && (transport_step % print_modulus == 0)) - { - snprintf(token, sizeof(token), - "Transport step %3d. Multicomponent diffusion run %3d.", - transport_step, j); - dup_print(token, FALSE); - } - else if (!multi_Dflag) - { - snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.", - transport_step, j); - dup_print(token, FALSE); - } - rate_sim_time_start = ((double)transport_step - 1) * - timest + ((double)j - 1) * kin_time; - if (ishift != 0) - rate_sim_time_start += kin_time; - rate_sim_time = rate_sim_time_start + kin_time; - - if (heat_nmix > 0 && !implicit) - { - heat_mix(heat_nmix); - /* equilibrate again ... */ - for (i = 1; i <= count_cells; i++) - { - cell_no = i; - set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); - if (multi_Dflag) - fill_spec(i, i - 1); - saver(); - } - } - if (transp_surf) - { - if (disp_surf(stagkin_time) == ERROR) - error_msg("Error in surface transport, stopping.", STOP); - } - if (implicit) - diffuse_implicit(stagkin_time, stag_data.count_stag); - else if (multi_Dflag) - multi_D(stagkin_time, 1, FALSE); - - /* for each cell in column */ - for (i = 0; i <= count_cells + 1; i++) - { - if (!dV_dcell && (i == 0 || i == count_cells + 1) && !implicit) - { - if (j == nmix && stag_data.count_stag == 0 && - (cell_data[0].print || cell_data[0].punch || - cell_data[count_cells + 1].print || cell_data[count_cells + 1].punch)) - print_punch(i, false); - continue; - } - if (overall_iterations > max_iter) - max_iter = overall_iterations; - cell_no = i; - if (multi_Dflag) - snprintf(token, sizeof(token), - "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", - transport_step, j, i, max_iter); - else - snprintf(token, sizeof(token), - "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", - transport_step, j, i, max_iter); - status(0, token); - - if (i == 0 || i == count_cells + 1) - { - if (dV_dcell) - run_reactions(i, kin_time, MIX_BS, step_fraction); // nsaver = i - else - run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i - } - else - { - run_reactions(i, kin_time, DISP, step_fraction); - } - if (multi_Dflag == TRUE) - fill_spec(i, 0); - if (j == nmix && (stag_data.count_stag == 0 || (implicit && stag_data.count_stag == 1))) - print_punch(i, true); - if (i > 1) - Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1); - saver(); - } - if (!dV_dcell) - Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells); - /* Stagnant zone mixing after completion of each diffusive/dispersive step ... */ - rate_sim_time_start = ((double)transport_step - 1) * - timest + ((double)j - 1) * stagkin_time; - rate_sim_time = rate_sim_time_start + stagkin_time; - - if (stag_data.count_stag > 0) - { - if (j == nmix) - punch_boolean = TRUE; - else - punch_boolean = FALSE; - for (i = 0; i <= count_cells + 1; i++) // allow for stagnant cell mixing with boundary cells - { - mix_stag(i, stagkin_time, punch_boolean, step_fraction); - } - } - if (j == nmix && ((stag_data.count_stag > 0/* && !implicit) || (implicit && stag_data.count_stag == 1*/))) - { - for (n = 1; n <= stag_data.count_stag; n++) - { - for (i = 1; i <= count_cells; i++) - { - k = i + 1 + n * count_cells; - if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) - continue; - cell_no = k; - print_punch(k, false); - } - } - } - } - if (dump_modulus != 0 && (transport_step % dump_modulus) == 0) - dump(); - } - screen_msg("\n"); - - if (implicit && neg_moles.size()) - { - std::map > ::iterator it1; - std::map ::iterator it2; - for (i = 0; i <= all_cells; i++) - { - if ((it1 = neg_moles.find(i)) != neg_moles.end() && (els = it1->second).size()) - { - for (it2 = els.begin(); it2 != els.end(); it2++) - { - for (int i1 = 0; i1 < count_moles_added; i1++) - { - if (moles_added[i1].name && !strcmp(moles_added[i1].name, it2->first.c_str())) - { - moles_added[i1].moles -= it2->second; - break; - } - else if (!moles_added[i1].moles) - { - moles_added[i1].name = string_duplicate(it2->first.c_str()); - moles_added[i1].moles -= it2->second; - break; - } - } - } - } - } - } - - if (multi_Dflag && moles_added[0].moles > 0) - { - snprintf(token, sizeof(token), - "\nFor balancing negative concentrations in MCD, added in total to the system:"); - count_warnings = pr.warnings - 1; - warning_msg(token); - for (i = 0; i < count_moles_added; i++) - { - if (!moles_added[i].moles) - break; - snprintf(token, sizeof(token), - "\t %.4e moles %s.", - (double)moles_added[i].moles, moles_added[i].name); - count_warnings = pr.warnings - 1; - warning_msg(token); - } - } - } - catch (...) - { - transport_cleanup(); - throw; - } - transport_cleanup(); - initial_total_time += rate_sim_time; - rate_sim_time = 0; - mass_water_switch = FALSE; - return (OK); + if (multi_Dflag && moles_added[0].moles > 0) { + snprintf(token, sizeof(token), + "\nFor balancing negative concentrations in MCD, added in total " + "to the system:"); + count_warnings = pr.warnings - 1; + warning_msg(token); + for (i = 0; i < count_moles_added; i++) { + if (!moles_added[i].moles) + break; + snprintf(token, sizeof(token), "\t %.4e moles %s.", + (double)moles_added[i].moles, moles_added[i].name); + count_warnings = pr.warnings - 1; + warning_msg(token); + } + } + } catch (...) { + transport_cleanup(); + throw; + } + transport_cleanup(); + initial_total_time += rate_sim_time; + rate_sim_time = 0; + mass_water_switch = FALSE; + return (OK); } /* ---------------------------------------------------------------------- */ -void Phreeqc:: -transport_cleanup(void) +void Phreeqc::transport_cleanup(void) /* ---------------------------------------------------------------------- */ { - int i; - /* - * free mix structures - */ - Dispersion_mix_map.clear(); - if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1)) - { - Rxn_mix_map.clear(); - } + int i; + /* + * free mix structures + */ + Dispersion_mix_map.clear(); + if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1)) { + Rxn_mix_map.clear(); + } - if (heat_nmix > 0) - { - heat_mix_array = (LDBLE *)free_check_null(heat_mix_array); - temp1 = (LDBLE *)free_check_null(temp1); - temp2 = (LDBLE *)free_check_null(temp2); - } - if (multi_Dflag) - { - for (i = 0; i < all_cells; i++) - { - sol_D[i].spec = (class spec *) free_check_null(sol_D[i].spec); - } - sol_D = (class sol_D *) free_check_null(sol_D); - for (int i = 0; i < all_cells; i++) - { - ct[i].v_m = (struct V_M *) free_check_null(ct[i].v_m); - ct[i].v_m_il = (struct V_M *) free_check_null(ct[i].v_m_il); - ct[i].J_ij = (class J_ij *) free_check_null(ct[i].J_ij); - ct[i].J_ij_il = (class J_ij *) free_check_null(ct[i].J_ij_il); - ct[i].m_s = (class M_S *) free_check_null(ct[i].m_s); - } - ct = (struct CT *) free_check_null(ct); - for (int i = 0; i < count_moles_added; i++) - { - moles_added[i].name = (char *)free_check_null(moles_added[i].name); - } - moles_added = (struct MOLES_ADDED *) free_check_null(moles_added); - } - if (implicit) - { - int l_stag = (stag_data.count_stag < 2 ? stag_data.count_stag : 0); - Ct2 = (LDBLE *)free_check_null(Ct2); - l_tk_x2 = (LDBLE *)free_check_null(l_tk_x2); - if (A) - { - for (i = 0; i < count_cells + 2 + l_stag * count_cells; i++) - { - A[i] = (LDBLE *)free_check_null(A[i]); - LU[i] = (LDBLE *)free_check_null(LU[i]); - } - } - if (mixf) - { - for (i = 0; i < count_cells + 2; i++) - { - mixf[i] = (LDBLE *)free_check_null(mixf[i]); - if (l_stag) - mixf_stag[i] = (LDBLE *)free_check_null(mixf_stag[i]); - if (!dV_dcell && !fix_current) - { - cell_data[i].potV = 0.0; - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); - use.Get_solution_ptr()->Set_potV(0); - } - } - } - A = (LDBLE **)free_check_null(A); - LU = (LDBLE **)free_check_null(LU); - mixf = (LDBLE **)free_check_null(mixf); - mixf_stag = (LDBLE **)free_check_null(mixf_stag); - dif_spec_names.clear(); - mixf_comp_size = 0; - } - current_cells = (struct CURRENT_CELLS *) free_check_null(current_cells); + if (heat_nmix > 0) { + heat_mix_array = (LDBLE *)free_check_null(heat_mix_array); + temp1 = (LDBLE *)free_check_null(temp1); + temp2 = (LDBLE *)free_check_null(temp2); + } + if (multi_Dflag) { + for (i = 0; i < all_cells; i++) { + sol_D[i].spec = (class spec *)free_check_null(sol_D[i].spec); + } + sol_D = (class sol_D *)free_check_null(sol_D); + for (int i = 0; i < all_cells; i++) { + ct[i].v_m = (struct V_M *)free_check_null(ct[i].v_m); + ct[i].v_m_il = (struct V_M *)free_check_null(ct[i].v_m_il); + ct[i].J_ij = (class J_ij *)free_check_null(ct[i].J_ij); + ct[i].J_ij_il = (class J_ij *)free_check_null(ct[i].J_ij_il); + ct[i].m_s = (class M_S *)free_check_null(ct[i].m_s); + } + ct = (struct CT *)free_check_null(ct); + for (int i = 0; i < count_moles_added; i++) { + moles_added[i].name = (char *)free_check_null(moles_added[i].name); + } + moles_added = (struct MOLES_ADDED *)free_check_null(moles_added); + } + if (implicit) { + int l_stag = (stag_data.count_stag < 2 ? stag_data.count_stag : 0); + Ct2 = (LDBLE *)free_check_null(Ct2); + l_tk_x2 = (LDBLE *)free_check_null(l_tk_x2); + if (A) { + for (i = 0; i < count_cells + 2 + l_stag * count_cells; i++) { + A[i] = (LDBLE *)free_check_null(A[i]); + LU[i] = (LDBLE *)free_check_null(LU[i]); + } + } + if (mixf) { + for (i = 0; i < count_cells + 2; i++) { + mixf[i] = (LDBLE *)free_check_null(mixf[i]); + if (l_stag) + mixf_stag[i] = (LDBLE *)free_check_null(mixf_stag[i]); + if (!dV_dcell && !fix_current) { + cell_data[i].potV = 0.0; + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); + use.Get_solution_ptr()->Set_potV(0); + } + } + } + A = (LDBLE **)free_check_null(A); + LU = (LDBLE **)free_check_null(LU); + mixf = (LDBLE **)free_check_null(mixf); + mixf_stag = (LDBLE **)free_check_null(mixf_stag); + dif_spec_names.clear(); + mixf_comp_size = 0; + } + current_cells = (struct CURRENT_CELLS *)free_check_null(current_cells); } /* ---------------------------------------------------------------------- */ -void Phreeqc:: -print_punch(int i, boolean active) +void Phreeqc::print_punch(int i, boolean active) /* ---------------------------------------------------------------------- */ { - if ((!(cell_data[i].punch && (transport_step % punch_modulus == 0)) && - !(cell_data[i].print && (transport_step % print_modulus == 0))) || - (bcon_first == 2 && i == 0) || - (bcon_last == 2 && i == count_cells + 1)) - return; - if (!active) - run_reactions(i, 0, NOMIX, 0); - cell_no = i; - if (dV_dcell || fix_current) - { - use.Set_n_solution_user(i); - use.Get_solution_ptr()->Set_potV(cell_data[i].potV); - potV_x = cell_data[i].potV; - } - use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i)); - if (use.Get_kinetics_ptr() != NULL) - { - use.Set_n_kinetics_user(i); - use.Set_kinetics_in(true); - } - if (cell_data[i].punch && (transport_step % punch_modulus == 0)) - punch_all(); - if (cell_data[i].print && (transport_step % print_modulus == 0)) - print_all(); + if ((!(cell_data[i].punch && (transport_step % punch_modulus == 0)) && + !(cell_data[i].print && (transport_step % print_modulus == 0))) || + (bcon_first == 2 && i == 0) || (bcon_last == 2 && i == count_cells + 1)) + return; + if (!active) + run_reactions(i, 0, NOMIX, 0); + cell_no = i; + if (dV_dcell || fix_current) { + use.Set_n_solution_user(i); + use.Get_solution_ptr()->Set_potV(cell_data[i].potV); + potV_x = cell_data[i].potV; + } + use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, i)); + if (use.Get_kinetics_ptr() != NULL) { + use.Set_n_kinetics_user(i); + use.Set_kinetics_in(true); + } + if (cell_data[i].punch && (transport_step % punch_modulus == 0)) + punch_all(); + if (cell_data[i].print && (transport_step % print_modulus == 0)) + print_all(); - /* maybe sorb a surface component... */ - if (change_surf_count > 0) - { - for (int k = 0; k < change_surf_count; k++) - { - if (change_surf[k].cell_no != i) - break; - reformat_surf(change_surf[k].comp_name, - change_surf[k].fraction, - change_surf[k].new_comp_name, - change_surf[k].new_Dw, - change_surf[k].cell_no); - change_surf[k].cell_no = -99; - } - change_surf_count = 0; - save.n_surface_user = save.n_solution_user; - save.n_surface_user_end = save.n_solution_user_end; - } + /* maybe sorb a surface component... */ + if (change_surf_count > 0) { + for (int k = 0; k < change_surf_count; k++) { + if (change_surf[k].cell_no != i) + break; + reformat_surf(change_surf[k].comp_name, change_surf[k].fraction, + change_surf[k].new_comp_name, change_surf[k].new_Dw, + change_surf[k].cell_no); + change_surf[k].cell_no = -99; + } + change_surf_count = 0; + save.n_surface_user = save.n_solution_user; + save.n_surface_user_end = save.n_solution_user_end; + } } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -init_mix(void) +int Phreeqc::init_mix(void) /* ---------------------------------------------------------------------- */ { - LDBLE lav, dav = 0.0, mf12, maxmix, corr_disp, diffc_here, mD; - bool warning = false; - int i, l_nmix; - LDBLE *m, *m1; - m = (LDBLE *)PHRQ_malloc((count_cells + 1) * sizeof(LDBLE)); - if (m == NULL) - malloc_error(); - m1 = (LDBLE *)PHRQ_malloc((count_cells + 1) * sizeof(LDBLE)); - if (m1 == NULL) - malloc_error(); - for (i = 0; i < count_cells + 1; i++) - { - m[i] = 0; - m1[i] = 0; - } - corr_disp = 1.; - if (correct_disp == TRUE && ishift != 0) - { - if (bcon_first == 3) - corr_disp += 1. / count_cells; - if (bcon_last == 3) - corr_disp += 1. / count_cells; - } - maxmix = 0.0; - if (multi_Dflag) - { - if (dV_dcell) - dV_dcell = (cell_data[count_cells + 1].potV - cell_data[0].potV) / count_cells; - for (i = 1; i <= count_cells; i++) - { - // estimate the number of mixes - if (i < count_cells) - { - lav = (cell_data[i + 1].length + cell_data[i].length) / 2; - mD = diffc_max * timest / (lav * lav); - if (mD > maxmix) - maxmix = mD; - } - if (ishift != 0) - { - /* define dispersive mixing (diffusion is done in multi_D), - with harmonic mean of cell properties (manual eqn 49): - M1 = -a1 * (v1 * timest / 2) * A1 * (c12 - c1) / (h1 / 2) - a1 is dispersivity in cell 1, A1 = V1 / h1, v1 * timest / 2 = h1 / 2. - All cells have equal V in advective transport, delta(c) = M1 / V1. - */ - if (i < count_cells) - { - if (cell_data[i].disp) - dav = cell_data[i].length / cell_data[i].disp; - if (cell_data[i + 1].disp) - dav += cell_data[i + 1].length / cell_data[i + 1].disp; - if (dav) - m1[i] = 2 * corr_disp / dav; /* m1[i] has mixf with higher cell */ - } - if (i > 1) - { - if (cell_data[i].disp) - dav = cell_data[i].length / cell_data[i].disp; - if (cell_data[i - 1].disp) - dav += cell_data[i - 1].length / cell_data[i - 1].disp; - if (dav) - m[i] = 2 * corr_disp / dav; /* m[i] has mixf with lower cell */ - } - mf12 = m[i] + m1[i]; - if (mf12 > maxmix) - maxmix = mf12; - } - } - /* - * Also for boundary cells - */ - if (bcon_first == 1) - { - mD = 2 * diffc_max * timest / (cell_data[1].length * cell_data[1].length); - if (mD > maxmix) - maxmix = mD; - if (ishift != 0) - { - m[1] = 2 * cell_data[1].disp / cell_data[1].length * corr_disp; - mf12 = m[1] + m1[1]; - if (mf12 > maxmix) - maxmix = mf12; - } - } - if (bcon_last == 1) - { - mD = 2 * diffc_max * timest / (cell_data[count_cells].length * cell_data[count_cells].length); - if (mD > maxmix) - maxmix = mD; - if (ishift != 0) - { - m1[count_cells] = 2 * cell_data[count_cells].disp / cell_data[count_cells].length * corr_disp; - mf12 = m[count_cells] + m1[count_cells]; - if (mf12 > maxmix) - maxmix = mf12; - } - } - /* - * Find number of mixes - */ - if (maxmix == 0) - { - l_nmix = 0; - if (mcd_substeps > 1 && stag_data.count_stag > 0) - l_nmix = (int) ceil(mcd_substeps); - } - else if (implicit) - { - l_nmix = 1; - if (maxmix > max_mixf) - l_nmix = 1 + (int)floor(maxmix / max_mixf); - if (ishift != 0 && (bcon_first == 1 || bcon_last == 1)) - { - if (l_nmix < 2) - l_nmix = 2; - } - if (mcd_substeps > 1) - l_nmix = (int)ceil(l_nmix * mcd_substeps); - } - else - { - if (2.25 * maxmix + 1.0 > (double)INT_MAX) - { - m = (LDBLE *)free_check_null(m); - m1 = (LDBLE *)free_check_null(m1); - char token[MAX_LENGTH]; - snprintf(token, sizeof(token), "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 2.25 * maxmix); - error_msg(token, STOP); - } - if (bcon_first == 1 || bcon_last == 1) - l_nmix = 1 + (int)floor(2.25 * maxmix); - else - l_nmix = 1 + (int)floor(1.5 * maxmix); + LDBLE lav, dav = 0.0, mf12, maxmix, corr_disp, diffc_here, mD; + bool warning = false; + int i, l_nmix; + LDBLE *m, *m1; + m = (LDBLE *)PHRQ_malloc((count_cells + 1) * sizeof(LDBLE)); + if (m == NULL) + malloc_error(); + m1 = (LDBLE *)PHRQ_malloc((count_cells + 1) * sizeof(LDBLE)); + if (m1 == NULL) + malloc_error(); + for (i = 0; i < count_cells + 1; i++) { + m[i] = 0; + m1[i] = 0; + } + corr_disp = 1.; + if (correct_disp == TRUE && ishift != 0) { + if (bcon_first == 3) + corr_disp += 1. / count_cells; + if (bcon_last == 3) + corr_disp += 1. / count_cells; + } + maxmix = 0.0; + if (multi_Dflag) { + if (dV_dcell) + dV_dcell = + (cell_data[count_cells + 1].potV - cell_data[0].potV) / count_cells; + for (i = 1; i <= count_cells; i++) { + // estimate the number of mixes + if (i < count_cells) { + lav = (cell_data[i + 1].length + cell_data[i].length) / 2; + mD = diffc_max * timest / (lav * lav); + if (mD > maxmix) + maxmix = mD; + } + if (ishift != 0) { + /* define dispersive mixing (diffusion is done in multi_D), + with harmonic mean of cell properties (manual eqn 49): + M1 = -a1 * (v1 * timest / 2) * A1 * (c12 - c1) / (h1 / 2) + a1 is dispersivity in cell 1, A1 = V1 / h1, v1 * timest / 2 = h1 / 2. + All cells have equal V in advective transport, delta(c) = M1 / V1. + */ + if (i < count_cells) { + if (cell_data[i].disp) + dav = cell_data[i].length / cell_data[i].disp; + if (cell_data[i + 1].disp) + dav += cell_data[i + 1].length / cell_data[i + 1].disp; + if (dav) + m1[i] = 2 * corr_disp / dav; /* m1[i] has mixf with higher cell */ + } + if (i > 1) { + if (cell_data[i].disp) + dav = cell_data[i].length / cell_data[i].disp; + if (cell_data[i - 1].disp) + dav += cell_data[i - 1].length / cell_data[i - 1].disp; + if (dav) + m[i] = 2 * corr_disp / dav; /* m[i] has mixf with lower cell */ + } + mf12 = m[i] + m1[i]; + if (mf12 > maxmix) + maxmix = mf12; + } + } + /* + * Also for boundary cells + */ + if (bcon_first == 1) { + mD = 2 * diffc_max * timest / (cell_data[1].length * cell_data[1].length); + if (mD > maxmix) + maxmix = mD; + if (ishift != 0) { + m[1] = 2 * cell_data[1].disp / cell_data[1].length * corr_disp; + mf12 = m[1] + m1[1]; + if (mf12 > maxmix) + maxmix = mf12; + } + } + if (bcon_last == 1) { + mD = 2 * diffc_max * timest / + (cell_data[count_cells].length * cell_data[count_cells].length); + if (mD > maxmix) + maxmix = mD; + if (ishift != 0) { + m1[count_cells] = 2 * cell_data[count_cells].disp / + cell_data[count_cells].length * corr_disp; + mf12 = m[count_cells] + m1[count_cells]; + if (mf12 > maxmix) + maxmix = mf12; + } + } + /* + * Find number of mixes + */ + if (maxmix == 0) { + l_nmix = 0; + if (mcd_substeps > 1 && stag_data.count_stag > 0) + l_nmix = (int)ceil(mcd_substeps); + } else if (implicit) { + l_nmix = 1; + if (maxmix > max_mixf) + l_nmix = 1 + (int)floor(maxmix / max_mixf); + if (ishift != 0 && (bcon_first == 1 || bcon_last == 1)) { + if (l_nmix < 2) + l_nmix = 2; + } + if (mcd_substeps > 1) + l_nmix = (int)ceil(l_nmix * mcd_substeps); + } else { + if (2.25 * maxmix + 1.0 > (double)INT_MAX) { + m = (LDBLE *)free_check_null(m); + m1 = (LDBLE *)free_check_null(m1); + char token[MAX_LENGTH]; + snprintf(token, sizeof(token), + "Calculated number of mixes %g, is beyond program " + "limit,\nERROR: please set implicit true, or decrease " + "time_step, or increase cell-lengths.", + 2.25 * maxmix); + error_msg(token, STOP); + } + if (bcon_first == 1 || bcon_last == 1) + l_nmix = 1 + (int)floor(2.25 * maxmix); + else + l_nmix = 1 + (int)floor(1.5 * maxmix); - if (ishift != 0 && (bcon_first == 1 || bcon_last == 1)) - { - if (l_nmix < 2) - l_nmix = 2; - } - if (mcd_substeps > 1) - l_nmix = (int)ceil(l_nmix * mcd_substeps); - } + if (ishift != 0 && (bcon_first == 1 || bcon_last == 1)) { + if (l_nmix < 2) + l_nmix = 2; + } + if (mcd_substeps > 1) + l_nmix = (int)ceil(l_nmix * mcd_substeps); + } - for (i = 1; i <= count_cells; i++) - { - m[i] /= l_nmix; - m1[i] /= l_nmix; - /* - * Fill mix structure - */ - cxxMix temp_mix; - temp_mix.Set_n_user(i); - temp_mix.Set_n_user_end(i); + for (i = 1; i <= count_cells; i++) { + m[i] /= l_nmix; + m1[i] /= l_nmix; + /* + * Fill mix structure + */ + cxxMix temp_mix; + temp_mix.Set_n_user(i); + temp_mix.Set_n_user_end(i); - temp_mix.Add(i - 1, m[i]); - temp_mix.Add(i + 1, m1[i]); - temp_mix.Add(i, 1.0 - m[i] - m1[i]); - Dispersion_mix_map[i] = temp_mix; - } - m = (LDBLE *)free_check_null(m); - m1 = (LDBLE *)free_check_null(m1); - return l_nmix; - } - else // multi_D false - { - diffc_here = 2 * diffc_tr * timest; - /* - * Define mixing factors among inner cells - */ - for (i = 1; i <= count_cells; i++) - { - if (i < count_cells) - { - // find mix with higher numbered cell... - if (ishift != 0) - { - if (cell_data[i].disp) - dav = cell_data[i].length / cell_data[i].disp; - if (cell_data[i + 1].disp) - dav += cell_data[i + 1].length / cell_data[i + 1].disp; - if (dav) - m1[i] = 2 / dav; - } - // add diffusive mixf... - m1[i] += diffc_here / - (cell_data[i].length * cell_data[i].length + cell_data[i].length * cell_data[i + 1].length); - m1[i] *= corr_disp; /* m1[i] has mixf with higher cell */ - } - if (i > 1) - { - // and with lower numbered cell... - if (ishift != 0) - { - if (cell_data[i].disp) - dav = cell_data[i].length / cell_data[i].disp; - if (cell_data[i - 1].disp) - dav += cell_data[i - 1].length / cell_data[i - 1].disp; - if (dav) - m[i] = 2 / dav; - } - // add diffusive mixf... - m[i] += diffc_here / - (cell_data[i].length * cell_data[i].length + cell_data[i].length * cell_data[i - 1].length); - m[i] *= corr_disp; /* m[i] has mixf with lower numbered cell */ - if (m[i] != m1[i - 1] && !warning && (!dav || m[i] / (2 / dav) > 1.00001)) - { - warning_msg("Unequal cell-lengths may give mass-balance error, consider using -multi_D"); - warning = true; - } - } - mf12 = m[i] + m1[i]; - if (mf12 > maxmix) - maxmix = mf12; - } - /* - * Also for boundary cells - */ - if (bcon_first == 1) - { - m[1] = diffc_here / (cell_data[1].length * cell_data[1].length); - if (ishift != 0) - m[1] += cell_data[1].disp / cell_data[1].length; - mf12 = m[1] + m1[1]; - if (mf12 > maxmix) - maxmix = mf12; - } - if (bcon_last == 1) - { - m1[count_cells] = diffc_here / (cell_data[count_cells].length * cell_data[count_cells].length); - if (ishift != 0) - m1[count_cells] += cell_data[count_cells].disp / cell_data[count_cells].length; - mf12 = m[count_cells] + m1[count_cells]; - if (mf12 > maxmix) - maxmix = mf12; - } - /* - * Find number of mixes - */ - if (maxmix == 0) - l_nmix = 0; - else - { - if (1.5 * maxmix > (double)INT_MAX) - { - m = (LDBLE *)free_check_null(m); - m1 = (LDBLE *)free_check_null(m1); - char token[MAX_LENGTH]; - snprintf(token, sizeof(token), "Calculated number of mixes %g, is beyond program limit,\nERROR: please set implicit true, or decrease time_step, or increase cell-lengths.", 1.5 * maxmix); - error_msg(token, STOP); - } - l_nmix = 1 + (int) floor(1.5 * maxmix); + temp_mix.Add(i - 1, m[i]); + temp_mix.Add(i + 1, m1[i]); + temp_mix.Add(i, 1.0 - m[i] - m1[i]); + Dispersion_mix_map[i] = temp_mix; + } + m = (LDBLE *)free_check_null(m); + m1 = (LDBLE *)free_check_null(m1); + return l_nmix; + } else // multi_D false + { + diffc_here = 2 * diffc_tr * timest; + /* + * Define mixing factors among inner cells + */ + for (i = 1; i <= count_cells; i++) { + if (i < count_cells) { + // find mix with higher numbered cell... + if (ishift != 0) { + if (cell_data[i].disp) + dav = cell_data[i].length / cell_data[i].disp; + if (cell_data[i + 1].disp) + dav += cell_data[i + 1].length / cell_data[i + 1].disp; + if (dav) + m1[i] = 2 / dav; + } + // add diffusive mixf... + m1[i] += diffc_here / (cell_data[i].length * cell_data[i].length + + cell_data[i].length * cell_data[i + 1].length); + m1[i] *= corr_disp; /* m1[i] has mixf with higher cell */ + } + if (i > 1) { + // and with lower numbered cell... + if (ishift != 0) { + if (cell_data[i].disp) + dav = cell_data[i].length / cell_data[i].disp; + if (cell_data[i - 1].disp) + dav += cell_data[i - 1].length / cell_data[i - 1].disp; + if (dav) + m[i] = 2 / dav; + } + // add diffusive mixf... + m[i] += diffc_here / (cell_data[i].length * cell_data[i].length + + cell_data[i].length * cell_data[i - 1].length); + m[i] *= corr_disp; /* m[i] has mixf with lower numbered cell */ + if (m[i] != m1[i - 1] && !warning && + (!dav || m[i] / (2 / dav) > 1.00001)) { + warning_msg("Unequal cell-lengths may give mass-balance error, " + "consider using -multi_D"); + warning = true; + } + } + mf12 = m[i] + m1[i]; + if (mf12 > maxmix) + maxmix = mf12; + } + /* + * Also for boundary cells + */ + if (bcon_first == 1) { + m[1] = diffc_here / (cell_data[1].length * cell_data[1].length); + if (ishift != 0) + m[1] += cell_data[1].disp / cell_data[1].length; + mf12 = m[1] + m1[1]; + if (mf12 > maxmix) + maxmix = mf12; + } + if (bcon_last == 1) { + m1[count_cells] = diffc_here / (cell_data[count_cells].length * + cell_data[count_cells].length); + if (ishift != 0) + m1[count_cells] += + cell_data[count_cells].disp / cell_data[count_cells].length; + mf12 = m[count_cells] + m1[count_cells]; + if (mf12 > maxmix) + maxmix = mf12; + } + /* + * Find number of mixes + */ + if (maxmix == 0) + l_nmix = 0; + else { + if (1.5 * maxmix > (double)INT_MAX) { + m = (LDBLE *)free_check_null(m); + m1 = (LDBLE *)free_check_null(m1); + char token[MAX_LENGTH]; + snprintf(token, sizeof(token), + "Calculated number of mixes %g, is beyond program " + "limit,\nERROR: please set implicit true, or decrease " + "time_step, or increase cell-lengths.", + 1.5 * maxmix); + error_msg(token, STOP); + } + l_nmix = 1 + (int)floor(1.5 * maxmix); - if ((ishift != 0) && ((bcon_first == 1) || (bcon_last == 1))) - { - if (l_nmix < 2) - l_nmix = 2; - } + if ((ishift != 0) && ((bcon_first == 1) || (bcon_last == 1))) { + if (l_nmix < 2) + l_nmix = 2; + } - for (i = 1; i <= count_cells; i++) - { - m[i] /= l_nmix; - m1[i] /= l_nmix; - /* - * Fill mix structure - */ - cxxMix temp_mix; - temp_mix.Set_n_user(i); - temp_mix.Set_n_user_end(i); + for (i = 1; i <= count_cells; i++) { + m[i] /= l_nmix; + m1[i] /= l_nmix; + /* + * Fill mix structure + */ + cxxMix temp_mix; + temp_mix.Set_n_user(i); + temp_mix.Set_n_user_end(i); - temp_mix.Add(i - 1, m[i]); - temp_mix.Add(i + 1, m1[i]); - temp_mix.Add(i, 1.0 - m[i] - m1[i]); - Dispersion_mix_map[i] = temp_mix; - } - } - m = (LDBLE *)free_check_null(m); - m1 = (LDBLE *)free_check_null(m1); - return (l_nmix); - } + temp_mix.Add(i - 1, m[i]); + temp_mix.Add(i + 1, m1[i]); + temp_mix.Add(i, 1.0 - m[i] - m1[i]); + Dispersion_mix_map[i] = temp_mix; + } + } + m = (LDBLE *)free_check_null(m); + m1 = (LDBLE *)free_check_null(m1); + return (l_nmix); + } } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction) +int Phreeqc::mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction) /* ---------------------------------------------------------------------- */ { - int n, k; - LDBLE t_imm; - cxxSolution *ptr_imm, *ptr_m; - k = -1000; // compiler says k may be undefined - ptr_imm = NULL; - boolean done_mixing = false; - /* - * Kinetics in transport cell is done while transporting - */ - for (n = 1; n <= stag_data.count_stag; n++) - { - if (i == 0 || i == count_cells + 1) - { - use.Set_mix_ptr(NULL); - use.Set_mix_in(false); - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); - if (use.Get_mix_ptr()) - { - for (std::map < int, LDBLE >::const_iterator it = use.Get_mix_ptr()->Get_mixComps().begin(); - it != use.Get_mix_ptr()->Get_mixComps().end(); it++) - { - if (it->first > i && it->first < all_cells && it->first != count_cells + 1) - { - k = it->first; - ptr_imm = Utilities::Rxn_find(Rxn_solution_map, k); - break; - } - } - } - } - else - { - k = i + 1 + n * count_cells; - if (k < all_cells) - ptr_imm = Utilities::Rxn_find(Rxn_solution_map, k); - } - if (ptr_imm != NULL) - { - if (n == 1) - { - if (heat_nmix > 0 && (!implicit || (implicit && stag_data.count_stag > 1))) - { - ptr_m = Utilities::Rxn_find(Rxn_solution_map, i); - t_imm = - heat_mix_f_imm * ptr_m->Get_tc() + (1 - heat_mix_f_imm) * ptr_imm->Get_tc(); - ptr_m->Set_tc(heat_mix_f_m * ptr_imm->Get_tc() + (1 - heat_mix_f_m) * ptr_m->Get_tc()); - cell_data[i].temp = ptr_m->Get_tc(); - cell_data[k].temp = t_imm = ptr_imm->Get_tc(); - /* equilibrate again ... */ - cell_no = i; - set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); - if (multi_Dflag == TRUE) - fill_spec(cell_no, 0); - saver(); - cell_no = k; - set_and_run_wrapper(k, NOMIX, FALSE, k, 0.0); - if (multi_Dflag == TRUE) - fill_spec(cell_no, i); - saver(); - } - /* - * Mobile cell, kinetics already done ... - */ - cell_no = i; - if (transp_surf) - { - if (diff_stag_surf(i) == ERROR) - error_msg("Error in surface transport, stopping.", - STOP); - } - if (!implicit || (implicit && stag_data.count_stag > 1)) - { - if (multi_Dflag == TRUE) - multi_D(1.0, i, 2); - set_and_run_wrapper(i, STAG, FALSE, -2, 0.0); - if (multi_Dflag == TRUE) - fill_spec(cell_no, 0); - if (l_punch) - print_punch(i, true); - saver(); // save solution i in -2, original can be used in other stagnant mixes - } - } + int n, k; + LDBLE t_imm; + cxxSolution *ptr_imm, *ptr_m; + k = -1000; // compiler says k may be undefined + ptr_imm = NULL; + boolean done_mixing = false; + /* + * Kinetics in transport cell is done while transporting + */ + for (n = 1; n <= stag_data.count_stag; n++) { + if (i == 0 || i == count_cells + 1) { + use.Set_mix_ptr(NULL); + use.Set_mix_in(false); + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); + if (use.Get_mix_ptr()) { + for (std::map::const_iterator it = + use.Get_mix_ptr()->Get_mixComps().begin(); + it != use.Get_mix_ptr()->Get_mixComps().end(); it++) { + if (it->first > i && it->first < all_cells && + it->first != count_cells + 1) { + k = it->first; + ptr_imm = Utilities::Rxn_find(Rxn_solution_map, k); + break; + } + } + } + } else { + k = i + 1 + n * count_cells; + if (k < all_cells) + ptr_imm = Utilities::Rxn_find(Rxn_solution_map, k); + } + if (ptr_imm != NULL) { + if (n == 1) { + if (heat_nmix > 0 && + (!implicit || (implicit && stag_data.count_stag > 1))) { + ptr_m = Utilities::Rxn_find(Rxn_solution_map, i); + t_imm = heat_mix_f_imm * ptr_m->Get_tc() + + (1 - heat_mix_f_imm) * ptr_imm->Get_tc(); + ptr_m->Set_tc(heat_mix_f_m * ptr_imm->Get_tc() + + (1 - heat_mix_f_m) * ptr_m->Get_tc()); + cell_data[i].temp = ptr_m->Get_tc(); + cell_data[k].temp = t_imm = ptr_imm->Get_tc(); + /* equilibrate again ... */ + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (multi_Dflag == TRUE) + fill_spec(cell_no, 0); + saver(); + cell_no = k; + set_and_run_wrapper(k, NOMIX, FALSE, k, 0.0); + if (multi_Dflag == TRUE) + fill_spec(cell_no, i); + saver(); + } + /* + * Mobile cell, kinetics already done ... + */ + cell_no = i; + if (transp_surf) { + if (diff_stag_surf(i) == ERROR) + error_msg("Error in surface transport, stopping.", STOP); + } + if (!implicit || (implicit && stag_data.count_stag > 1)) { + if (multi_Dflag == TRUE) + multi_D(1.0, i, 2); + set_and_run_wrapper(i, STAG, FALSE, -2, 0.0); + if (multi_Dflag == TRUE) + fill_spec(cell_no, 0); + if (l_punch) + print_punch(i, true); + saver(); // save solution i in -2, original can be used in other + // stagnant mixes + } + } - cell_no = k; - if (implicit) - run_reactions(k, kin_time, NOMIX, step_fraction); - else - run_reactions(k, kin_time, STAG, step_fraction); - if (multi_Dflag == TRUE) - fill_spec(cell_no, i); - saver(); // save solution k in -2 - k, original k can be used in other stagnant mixes + cell_no = k; + if (implicit) + run_reactions(k, kin_time, NOMIX, step_fraction); + else + run_reactions(k, kin_time, STAG, step_fraction); + if (multi_Dflag == TRUE) + fill_spec(cell_no, i); + saver(); // save solution k in -2 - k, original k can be used in other + // stagnant mixes - done_mixing = true; - } - else if (n == 1 && l_punch && !implicit) - print_punch(i, false); - } + done_mixing = true; + } else if (n == 1 && l_punch && !implicit) + print_punch(i, false); + } - if (done_mixing) // after all mixing is done, the temporal solution becomes the original for the next timestep - { - for (n = 1; n <= stag_data.count_stag; n++) - { - k = i + 1 + n * count_cells; - if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) - { - Utilities::Rxn_copy(Rxn_solution_map, -2 - k, k); - if (n == 1 && !implicit) - Utilities::Rxn_copy(Rxn_solution_map, -2, i); - } - } - } - return (OK); + if (done_mixing) // after all mixing is done, the temporal solution becomes + // the original for the next timestep + { + for (n = 1; n <= stag_data.count_stag; n++) { + k = i + 1 + n * count_cells; + if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) { + Utilities::Rxn_copy(Rxn_solution_map, -2 - k, k); + if (n == 1 && !implicit) + Utilities::Rxn_copy(Rxn_solution_map, -2, i); + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -init_heat_mix(int l_nmix) +int Phreeqc::init_heat_mix(int l_nmix) /* ---------------------------------------------------------------------- */ { - LDBLE lav, mixf, maxmix, corr_disp, l_diffc; - int i, k, n; - int l_heat_nmix; - LDBLE t0; - /* - * Check for need to model thermal diffusion... - */ - if (heat_diffc <= diffc && !implicit) - return (0); - if (count_cells < 2) - return (0); + LDBLE lav, mixf, maxmix, corr_disp, l_diffc; + int i, k, n; + int l_heat_nmix; + LDBLE t0; + /* + * Check for need to model thermal diffusion... + */ + if (heat_diffc <= diffc && !multi_Dflag) + return (0); + if (count_cells < 2) + return (0); - l_heat_nmix = 0; - if (implicit) - l_diffc = heat_diffc; - else - l_diffc = heat_diffc - diffc_tr; - t0 = Utilities::Rxn_find(Rxn_solution_map, 0)->Get_tc(); - for (i = 1; i <= count_cells; i++) - { - if (fabs(cell_data[i].temp - t0) > 1.0) - { - l_heat_nmix = 1; - break; - } - } - if (l_heat_nmix == 0) - { - if (fabs(Utilities::Rxn_find(Rxn_solution_map, count_cells + 1)->Get_tc() - t0) > 1.0) - l_heat_nmix = 1; - for (n = 1; n <= stag_data.count_stag; n++) - { - for (i = 1; i < count_cells; i++) - { - k = i + 1 + n * count_cells; - if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) - { - if (fabs(cell_data[k].temp - t0) > 1.0) - { - l_heat_nmix = 1; - break; - } - } - } - } - } - if (l_heat_nmix == 0) - return (0); - /* - * Initialize arrays... - */ - heat_mix_array = (LDBLE *)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE)); - if (heat_mix_array == NULL) - malloc_error(); + l_heat_nmix = 0; + if (multi_Dflag) + l_diffc = heat_diffc; + else + l_diffc = heat_diffc - diffc_tr; + t0 = Utilities::Rxn_find(Rxn_solution_map, 0)->Get_tc(); + for (i = 1; i <= count_cells; i++) { + if (fabs(cell_data[i].temp - t0) > 1.0) { + l_heat_nmix = 1; + break; + } + } + if (l_heat_nmix == 0) { + if (fabs(Utilities::Rxn_find(Rxn_solution_map, count_cells + 1)->Get_tc() - + t0) > 1.0) + l_heat_nmix = 1; + for (n = 1; n <= stag_data.count_stag; n++) { + for (i = 1; i < count_cells; i++) { + k = i + 1 + n * count_cells; + if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) { + if (fabs(cell_data[k].temp - t0) > 1.0) { + l_heat_nmix = 1; + break; + } + } + } + } + } + if (l_heat_nmix == 0) + return (0); + /* + * Initialize arrays... + */ + heat_mix_array = (LDBLE *)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE)); + if (heat_mix_array == NULL) + malloc_error(); - temp1 = (LDBLE *)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE)); - if (temp1 == NULL) - malloc_error(); + temp1 = (LDBLE *)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE)); + if (temp1 == NULL) + malloc_error(); - temp2 = (LDBLE *)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE)); - if (temp2 == NULL) - malloc_error(); - /* - * Define mixing factors among inner cells... - */ - corr_disp = 1.; - if (correct_disp == TRUE && ishift != 0) - { - mixf = (l_nmix > 1 ? l_nmix : 1); - if (bcon_first == 3) - corr_disp += 1. / count_cells / mixf; - if (bcon_last == 3) - corr_disp += 1. / count_cells / mixf; - } - maxmix = 0.0; - for (i = 1; i < count_cells; i++) - { - lav = (cell_data[i + 1].length + cell_data[i].length) / 2; - mixf = (l_diffc) * timest * corr_disp / tempr / (lav * lav); - if (mixf > maxmix) - maxmix = mixf; - heat_mix_array[i + 1] = mixf; /* m[i] has mixf with lower cell */ - } - /* - * Also for boundary cells - */ - if (bcon_first == 1) - { - lav = cell_data[1].length; - mixf = (l_diffc) * timest * corr_disp / tempr / (lav * lav); - if (2 * mixf > maxmix) - maxmix = 2 * mixf; - heat_mix_array[1] = 2 * mixf; - } - else - heat_mix_array[1] = 0; + temp2 = (LDBLE *)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE)); + if (temp2 == NULL) + malloc_error(); + /* + * Define mixing factors among inner cells... + */ + corr_disp = 1.; + if (correct_disp == TRUE && ishift != 0) { + mixf = (l_nmix > 1 ? l_nmix : 1); + if (bcon_first == 3) + corr_disp += 1. / count_cells / mixf; + if (bcon_last == 3) + corr_disp += 1. / count_cells / mixf; + } + maxmix = 0.0; + for (i = 1; i < count_cells; i++) { + lav = (cell_data[i + 1].length + cell_data[i].length) / 2; + mixf = (l_diffc)*timest * corr_disp / tempr / (lav * lav); + if (mixf > maxmix) + maxmix = mixf; + heat_mix_array[i + 1] = mixf; /* m[i] has mixf with lower cell */ + } + /* + * Also for boundary cells + */ + if (bcon_first == 1) { + lav = cell_data[1].length; + mixf = (l_diffc)*timest * corr_disp / tempr / (lav * lav); + if (2 * mixf > maxmix) + maxmix = 2 * mixf; + heat_mix_array[1] = 2 * mixf; + } else + heat_mix_array[1] = 0; - if (bcon_last == 1) - { - lav = cell_data[count_cells].length; - mixf = (l_diffc) * timest * corr_disp / tempr / (lav * lav); - if (2 * mixf > maxmix) - maxmix = 2 * mixf; - heat_mix_array[count_cells + 1] = 2 * mixf; - } - else - heat_mix_array[count_cells + 1] = 0; - /* - * Find number of mixes - */ - if (maxmix == 0) - l_heat_nmix = 0; - else - { - if (implicit) - { - LDBLE viscos_f0; - l_heat_nmix = l_nmix; - for (i = 1; i <= count_cells + 1; i++) - { - heat_mix_array[i - 1] = heat_mix_array[i] / l_heat_nmix; /* for implicit, m[i] has mixf with higher cell */ - viscos_f0 = sol_D[i - 1].viscos_f0 * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15); - viscos_f0 += sol_D[i].viscos_f0 * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15); - heat_mix_array[i - 1] *= (viscos_f0 / 2); - } - } - else - { - l_heat_nmix = 1 + (int)floor(3.0 * maxmix); - for (i = 1; i <= count_cells + 1; i++) - heat_mix_array[i] /= l_heat_nmix; - } - } + if (bcon_last == 1) { + lav = cell_data[count_cells].length; + mixf = (l_diffc)*timest * corr_disp / tempr / (lav * lav); + if (2 * mixf > maxmix) + maxmix = 2 * mixf; + heat_mix_array[count_cells + 1] = 2 * mixf; + } else + heat_mix_array[count_cells + 1] = 0; + /* + * Find number of mixes + */ + if (maxmix == 0) + l_heat_nmix = 0; + else { + if (implicit) { + for (i = 1; i <= count_cells + 1; i++) { + heat_mix_array[i - 1] = + heat_mix_array[i] / + l_nmix; /* for implicit, m[i] has mixf with higher cell */ + // heat_mix_array[i - 1] *= viscos_0_25 / ((sol_D[i - 1].viscos_0 + + // sol_D[i].viscos_0) / 2); // 10/14/24: done in diffuse implicit + } + } else { + l_heat_nmix = 1 + (int)floor(3.0 * maxmix); + for (i = 1; i <= count_cells + 1; i++) { + heat_mix_array[i] /= l_heat_nmix; + if (multi_Dflag && nmix >= 2) // apptxx + heat_mix_array[i] /= l_nmix; + } + } + } - return (l_heat_nmix); + return (l_heat_nmix); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -heat_mix(int l_heat_nmix) +int Phreeqc::heat_mix(int l_heat_nmix) /* ---------------------------------------------------------------------- */ { - int i, j; + int i, j; + LDBLE viscos_f = 1, viscos_f1 = 1; - for (i = 1; i <= count_cells; i++) - temp1[i] = Utilities::Rxn_find(Rxn_solution_map, i)->Get_tc(); - temp1[0] = Utilities::Rxn_find(Rxn_solution_map, 0)->Get_tc(); - temp1[count_cells + 1] = - Utilities::Rxn_find(Rxn_solution_map, (count_cells + 1))->Get_tc(); + for (i = 1; i <= count_cells; i++) + temp1[i] = Utilities::Rxn_find(Rxn_solution_map, i)->Get_tc(); + temp1[0] = Utilities::Rxn_find(Rxn_solution_map, 0)->Get_tc(); + temp1[count_cells + 1] = + Utilities::Rxn_find(Rxn_solution_map, (count_cells + 1))->Get_tc(); - for (i = 1; i <= l_heat_nmix; i++) - { - for (j = 1; j <= count_cells; j++) - temp2[j] = - heat_mix_array[j] * temp1[j - 1] + heat_mix_array[j + 1] * temp1[j + 1] + - (1 - heat_mix_array[j] - heat_mix_array[j + 1]) * temp1[j]; - for (j = 1; j <= count_cells; j++) - temp1[j] = temp2[j]; - } + for (i = 1; i <= l_heat_nmix; i++) { + for (j = 1; j <= count_cells; j++) { + if (multi_Dflag) { + viscos_f = viscos_0_25 / sol_D[j].viscos_0; + viscos_f1 = viscos_0_25 / sol_D[j + 1].viscos_0; + } + temp2[j] = heat_mix_array[j] * viscos_f * temp1[j - 1] + + heat_mix_array[j + 1] * viscos_f1 * temp1[j + 1] + + (1 - heat_mix_array[j] * viscos_f - + heat_mix_array[j + 1] * viscos_f1) * + temp1[j]; + } + for (j = 1; j <= count_cells; j++) + temp1[j] = temp2[j]; + } - for (i = 1; i <= count_cells; i++) - { - cell_data[i].temp = temp1[i]; - Utilities::Rxn_find(Rxn_solution_map, i)->Set_tc(temp1[i]); - } + for (i = 1; i <= count_cells; i++) { + cell_data[i].temp = temp1[i]; + Utilities::Rxn_find(Rxn_solution_map, i)->Set_tc(temp1[i]); + } - return (OK); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -set_initial_moles(int i) +int Phreeqc::set_initial_moles(int i) /* ---------------------------------------------------------------------- */ { - cxxKinetics *kinetics_ptr; - char token[MAX_LENGTH]; - const char* cptr; - int j, k, l; - /* - * Pure phase assemblage - */ - { - cxxPPassemblage * pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, i); - if (pp_assemblage_ptr != NULL) - { - std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) - { - it->second.Set_initial_moles(it->second.Get_moles()); - if (it->second.Get_initial_moles() < 0) - it->second.Set_initial_moles(0.0); - } - } - } - /* - * Gas phase - */ - { - cxxGasPhase * gas_phase_ptr = Utilities::Rxn_find(Rxn_gas_phase_map, i); - if (gas_phase_ptr != NULL) - { - std::vector gc = gas_phase_ptr->Get_gas_comps(); - for (size_t l = 0; l < gc.size(); l++) - { - gc[l].Set_initial_moles(gc[l].Get_moles()); - } - gas_phase_ptr->Set_gas_comps(gc); - } - } - /* - * Kinetics - */ - kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); - if (kinetics_ptr != NULL) - { - for (j = 0; j < (int) kinetics_ptr->Get_kinetics_comps().size(); j++) - { - cxxKineticsComp *kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]); - kinetics_comp_ptr->Set_initial_moles(kinetics_comp_ptr->Get_m()); - } - } - /* - * Solid solutions - */ - { - cxxSSassemblage *ss_assemblage_ptr = Utilities::Rxn_find(Rxn_ss_assemblage_map, i); - if (ss_assemblage_ptr != NULL) - { - std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); - for (k = 0; k < (int) ss_ptrs.size(); k++) - { - cxxSS * ss_ptr = ss_ptrs[k]; - for (j = 0; j < (int) ss_ptr->Get_ss_comps().size(); j++) - { - cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); - comp_ptr->Set_init_moles(comp_ptr->Get_moles()); - } - } - } - } - /* - * For interlayer diffusion: add tiny bit of exchanger if absent - */ - cxxExchange * exchange_ptr = Utilities::Rxn_find(Rxn_exchange_map, i); - if (interlayer_Dflag && exchange_ptr == NULL) - { - cxxExchange temp_exchange; - temp_exchange.Set_n_user_both(i); - temp_exchange.Set_description("Interlayer diffusion: added 2e-10 moles X-"); - use.Set_exchange_in(true); - use.Set_n_exchange_user(i); + cxxKinetics *kinetics_ptr; + char token[MAX_LENGTH]; + const char *cptr; + int j, k, l; + /* + * Pure phase assemblage + */ + { + cxxPPassemblage *pp_assemblage_ptr = + Utilities::Rxn_find(Rxn_pp_assemblage_map, i); + if (pp_assemblage_ptr != NULL) { + std::map::iterator it; + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { + it->second.Set_initial_moles(it->second.Get_moles()); + if (it->second.Get_initial_moles() < 0) + it->second.Set_initial_moles(0.0); + } + } + } + /* + * Gas phase + */ + { + cxxGasPhase *gas_phase_ptr = Utilities::Rxn_find(Rxn_gas_phase_map, i); + if (gas_phase_ptr != NULL) { + std::vector gc = gas_phase_ptr->Get_gas_comps(); + for (size_t l = 0; l < gc.size(); l++) { + gc[l].Set_initial_moles(gc[l].Get_moles()); + } + gas_phase_ptr->Set_gas_comps(gc); + } + } + /* + * Kinetics + */ + kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, i); + if (kinetics_ptr != NULL) { + for (j = 0; j < (int)kinetics_ptr->Get_kinetics_comps().size(); j++) { + cxxKineticsComp *kinetics_comp_ptr = + &(kinetics_ptr->Get_kinetics_comps()[j]); + kinetics_comp_ptr->Set_initial_moles(kinetics_comp_ptr->Get_m()); + } + } + /* + * Solid solutions + */ + { + cxxSSassemblage *ss_assemblage_ptr = + Utilities::Rxn_find(Rxn_ss_assemblage_map, i); + if (ss_assemblage_ptr != NULL) { + std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); + for (k = 0; k < (int)ss_ptrs.size(); k++) { + cxxSS *ss_ptr = ss_ptrs[k]; + for (j = 0; j < (int)ss_ptr->Get_ss_comps().size(); j++) { + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); + comp_ptr->Set_init_moles(comp_ptr->Get_moles()); + } + } + } + } + /* + * For interlayer diffusion: add tiny bit of exchanger if absent + */ + cxxExchange *exchange_ptr = Utilities::Rxn_find(Rxn_exchange_map, i); + if (interlayer_Dflag && exchange_ptr == NULL) { + cxxExchange temp_exchange; + temp_exchange.Set_n_user_both(i); + temp_exchange.Set_description("Interlayer diffusion: added 2e-10 moles X-"); + use.Set_exchange_in(true); + use.Set_n_exchange_user(i); - temp_exchange.Set_new_def(true); - temp_exchange.Set_solution_equilibria(true); - temp_exchange.Set_n_solution(i); + temp_exchange.Set_new_def(true); + temp_exchange.Set_solution_equilibria(true); + temp_exchange.Set_n_solution(i); - cxxExchComp comp; - count_elts = 0; - paren_count = 0; - Utilities::strcpy_safe(token, MAX_LENGTH, "X"); - cptr = token; - get_elts_in_species(&cptr, 2e-10); - cptr = token; - LDBLE z; - { - std::string token1; - get_token(&cptr, token1, &z, &l); - comp.Set_formula(token1.c_str()); - } - comp.Set_formula_z(z); - comp.Set_totals(elt_list_NameDouble()); - comp.Set_charge_balance(0.0); - temp_exchange.Get_exchange_comps().push_back(comp); - Rxn_exchange_map[i] = temp_exchange; + cxxExchComp comp; + count_elts = 0; + paren_count = 0; + Utilities::strcpy_safe(token, MAX_LENGTH, "X"); + cptr = token; + get_elts_in_species(&cptr, 2e-10); + cptr = token; + LDBLE z; + { + std::string token1; + get_token(&cptr, token1, &z, &l); + comp.Set_formula(token1.c_str()); + } + comp.Set_formula_z(z); + comp.Set_totals(elt_list_NameDouble()); + comp.Set_charge_balance(0.0); + temp_exchange.Get_exchange_comps().push_back(comp); + Rxn_exchange_map[i] = temp_exchange; - state = INITIAL_EXCHANGE; - initial_exchangers(TRUE); - state = TRANSPORT; - } - return (OK); + state = INITIAL_EXCHANGE; + initial_exchangers(TRUE); + state = TRANSPORT; + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -fill_spec(int l_cell_no, int ref_cell) +int Phreeqc::fill_spec(int l_cell_no, int ref_cell) /* ---------------------------------------------------------------------- */ { - /* copy species activities into sol_D.spec... */ + /* copy species activities into sol_D.spec... */ - int i, i1, i2, i3, count_spec, count_exch_spec, size_xt; - char token[MAX_LENGTH]; - const char * name; - class species *s_ptr, *s_ptr2; - class master *master_ptr; - LDBLE dum, dum2; - LDBLE lm; - LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos_il_f, viscos; - bool x_max_done = false; - std::set loc_spec_names; + int i, i1, i2, i3, count_spec, count_exch_spec, size_xt; + char token[MAX_LENGTH]; + const char *name; + class species *s_ptr, *s_ptr2; + class master *master_ptr; + LDBLE dum, dum2, l_tk_x; + LDBLE lm; + LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos, viscos0; + bool x_max_done = false; + std::set loc_spec_names; - s_ptr2 = NULL; + s_ptr2 = NULL; - // for implicit - std::set ::iterator it; - std::pair ::iterator, bool> name_ret; - if (implicit && !l_cell_no) - dif_spec_names.clear(); - size_xt = 5; + // for implicit + std::set::iterator it; + std::pair::iterator, bool> name_ret; + if (implicit && !l_cell_no) + dif_spec_names.clear(); + size_xt = 5; - //sol_D[l_cell_no].spec = (class spec *) free_check_null(sol_D[l_cell_no].spec); - if (sol_D[l_cell_no].spec == NULL) - { - sol_D[l_cell_no].spec = (class spec *) PHRQ_malloc((species_list.size() + (size_t)size_xt) * sizeof(class spec)); - sol_D[l_cell_no].spec_size = (int)species_list.size() + size_xt; - } - else if ((int)species_list.size() + size_xt > sol_D[l_cell_no].spec_size) - { - sol_D[l_cell_no].spec = (class spec *) PHRQ_realloc(sol_D[l_cell_no].spec, (species_list.size() + (size_t)size_xt) * sizeof(class spec)); - sol_D[l_cell_no].spec_size = (int)species_list.size() + size_xt; - } - if (sol_D[l_cell_no].spec == NULL) - malloc_error(); + // sol_D[l_cell_no].spec = (class spec *) + // free_check_null(sol_D[l_cell_no].spec); + if (sol_D[l_cell_no].spec == NULL) { + sol_D[l_cell_no].spec = (class spec *)PHRQ_malloc( + (species_list.size() + (size_t)size_xt) * sizeof(class spec)); + sol_D[l_cell_no].spec_size = (int)species_list.size() + size_xt; + } else if ((int)species_list.size() + size_xt > sol_D[l_cell_no].spec_size) { + sol_D[l_cell_no].spec = (class spec *)PHRQ_realloc( + sol_D[l_cell_no].spec, + (species_list.size() + (size_t)size_xt) * sizeof(class spec)); + sol_D[l_cell_no].spec_size = (int)species_list.size() + size_xt; + } + if (sol_D[l_cell_no].spec == NULL) + malloc_error(); - for (i = 0; i < sol_D[l_cell_no].spec_size; i++) - { - sol_D[l_cell_no].spec[i].name = NULL; - sol_D[l_cell_no].spec[i].aq_name = NULL; - sol_D[l_cell_no].spec[i].type = -1; - sol_D[l_cell_no].spec[i].a = 0.0; - sol_D[l_cell_no].spec[i].lm = min_dif_LM; - sol_D[l_cell_no].spec[i].lg = -0.04; - sol_D[l_cell_no].spec[i].c = 0.0; - sol_D[l_cell_no].spec[i].z = 0.0; - sol_D[l_cell_no].spec[i].Dwt = 0.0; - sol_D[l_cell_no].spec[i].dw_t = 0.0; - sol_D[l_cell_no].spec[i].dw_a_v_dif = 0.0; - sol_D[l_cell_no].spec[i].erm_ddl = 0.0; - sol_D[l_cell_no].count_exch_spec = sol_D[l_cell_no].count_spec = 0; - } + for (i = 0; i < sol_D[l_cell_no].spec_size; i++) { + sol_D[l_cell_no].spec[i].name = NULL; + sol_D[l_cell_no].spec[i].aq_name = NULL; + sol_D[l_cell_no].spec[i].type = -1; + sol_D[l_cell_no].spec[i].a = 0.0; + sol_D[l_cell_no].spec[i].lm = min_dif_LM; + sol_D[l_cell_no].spec[i].lg = -0.04; + sol_D[l_cell_no].spec[i].c = 0.0; + sol_D[l_cell_no].spec[i].z = 0.0; + sol_D[l_cell_no].spec[i].Dw = 0.0; + sol_D[l_cell_no].spec[i].Dwt = 0.0; + sol_D[l_cell_no].spec[i].dw_t = 0.0; + sol_D[l_cell_no].spec[i].dw_a_v_dif = 0.0; + sol_D[l_cell_no].spec[i].erm_ddl = 0.0; + sol_D[l_cell_no].count_exch_spec = sol_D[l_cell_no].count_spec = 0; + } - sol_D[l_cell_no].tk_x = tk_x; + sol_D[l_cell_no].tk_x = l_tk_x = + Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_tc() + 273.15; - viscos_f0 = viscos_il_f0 = viscos_f = viscos_il_f = 1.0; - if (l_cell_no == 0) - { - por = cell_data[1].por; - por_il = cell_data[1].por_il; - } - else if (l_cell_no == count_cells + 1) - { - por = cell_data[count_cells].por; - por_il = cell_data[count_cells].por_il; - } - else - { - por = cell_data[l_cell_no].por; - por_il = cell_data[l_cell_no].por_il; - } - if (por < multi_Dpor_lim) - por = viscos_f0 = viscos_f = 0.0; + viscos_f0 = viscos_il_f0 = viscos_f = 1.0; + if (l_cell_no == 0) { + por = cell_data[1].por; + por_il = cell_data[1].por_il; + } else if (l_cell_no == count_cells + 1) { + por = cell_data[count_cells].por; + por_il = cell_data[count_cells].por_il; + } else { + por = cell_data[l_cell_no].por; + por_il = cell_data[l_cell_no].por_il; + } + if (por < multi_Dpor_lim) + por = viscos_f0 = viscos_f = 0.0; - if (por_il < interlayer_Dpor_lim) - por_il = viscos_il_f0 = viscos_il_f = 0.0; - /* - * correct diffusion coefficient for temperature and viscosity, D_T = D_298 * viscos_298 / viscos - * modify viscosity effect: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959 - */ - if (print_viscosity) - viscos = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity(); - else - viscos = viscos_0; - /* - * put temperature factor in por_factor which corrects for porous medium... - */ - dum = viscos_0_25 / viscos_0; - dum2 = viscos_0 / viscos; - viscos_f0 *= dum; - viscos_il_f0 *= dum; - sol_D[l_cell_no].viscos_f0 = dum; - viscos_f *= dum2; - viscos_il_f *= dum2; - sol_D[l_cell_no].viscos_f = dum2; + if (por_il < interlayer_Dpor_lim) + por_il = viscos_il_f0 = 0.0; + /* + * correct diffusion coefficient for temperature Dw(TK) = Dw(298.15) * + * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959 and + * viscosity, D_T = D_298 * viscos_0_298 / viscos_0_tk + */ + sol_D[l_cell_no].viscos = viscos = + Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity(); + sol_D[l_cell_no].viscos_0 = viscos0 = + Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscos_0(); + if (!sol_D[l_cell_no].viscos_0) + sol_D[l_cell_no].viscos_0 = viscos0 = viscos; + /* + * put temperature factor in por_factor which corrects for porous medium... + */ + dum = viscos_0_25 / viscos0; + dum2 = viscos0 / viscos; + viscos_f0 *= dum; + viscos_il_f0 *= dum; + viscos_f *= dum2; - count_spec = count_exch_spec = 0; - /* - * sort species by name... - */ - if (species_list.size() > 1) - { - qsort(&species_list[0], species_list.size(), - sizeof(class species_list), sort_species_name); - } - if (correct_Dw) - calc_SC(); + count_spec = count_exch_spec = 0; + /* + * sort species by name... + */ + if (species_list.size() > 1) { + qsort(&species_list[0], species_list.size(), sizeof(class species_list), + sort_species_name); + } + if (correct_Dw) + calc_SC(); - for (i = 0; i < (int)species_list.size(); i++) - { - /* - * copy species data - */ - s_ptr = species_list[i].s; - if (s_ptr->type > HPLUS && - !(s_ptr->type == EX && interlayer_Dflag)) - continue; - //if (s_ptr->type == EX && !interlayer_Dflag) - // continue; - //if (s_ptr->type == SURF) - // continue; - if (i > 0 && strcmp(s_ptr->name, species_list[(size_t)i - 1].s->name) == 0) - continue; - //if (s_ptr == s_h2o) - // continue; + for (i = 0; i < (int)species_list.size(); i++) { + /* + * copy species data + */ + s_ptr = species_list[i].s; + if (s_ptr->type > HPLUS && !(s_ptr->type == EX && interlayer_Dflag)) + continue; + if (i > 0 && strcmp(s_ptr->name, species_list[(size_t)i - 1].s->name) == 0) + continue; - if (s_ptr->type == EX) - { - if (s_ptr->lm > min_dif_LM) - { - /* find exchanger's name, use only master exchanger 'X' */ - if (species_list[i].master_s->secondary != NULL) - master_ptr = species_list[i].master_s->secondary; - else - master_ptr = species_list[i].master_s->primary; - if (s_ptr->equiv != 0.0) - dum = fabs(s_ptr->equiv) / master_ptr->total; - else - { - if (species_list[i].master_s->z == 0) - dum = 1 / master_ptr->total; - else - dum = 1; - } - name = master_ptr->elt->name; - if (strcmp(name, "X") != 0) - { - if (!warn_MCD_X) - { - snprintf(token, sizeof(token), - "MCD found more than 1 exchanger, uses X for interlayer diffusion."); - warning_msg(token); - warn_MCD_X = 1; - } - continue; - } - dum2 = s_ptr->moles * dum; /* equivalent fraction */ - sol_D[l_cell_no].spec[count_spec].name = s_ptr->name; - //string_hsave(s_ptr->name); - sol_D[l_cell_no].spec[count_spec].type = EX; - sol_D[l_cell_no].spec[count_spec].c = dum2; - sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg - log10(dum); - sol_D[l_cell_no].spec[count_spec].a = dum2 * pow(10, sol_D[l_cell_no].spec[count_spec].lg); - sol_D[l_cell_no].exch_total = master_ptr->total; - if (transport_step == 0 && !x_max_done) - { - x_max_done = true; - dum = master_ptr->total / Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_mass_water(); - if (dum > sol_D[1].x_max) - sol_D[1].x_max = dum; - } + if (s_ptr->type == EX) { + if (s_ptr->lm > min_dif_LM) { + /* find exchanger's name, use only master exchanger 'X' */ + if (species_list[i].master_s->secondary != NULL) + master_ptr = species_list[i].master_s->secondary; + else + master_ptr = species_list[i].master_s->primary; + if (s_ptr->equiv != 0.0) + dum = fabs(s_ptr->equiv) / master_ptr->total; + else { + if (species_list[i].master_s->z == 0) + dum = 1 / master_ptr->total; + else + dum = 1; + } + name = master_ptr->elt->name; + if (strcmp(name, "X") != 0) { + if (!warn_MCD_X) { + snprintf(token, sizeof(token), + "MCD found more than 1 exchanger, uses X for interlayer " + "diffusion."); + warning_msg(token); + warn_MCD_X = 1; + } + continue; + } + dum2 = s_ptr->moles * dum; /* equivalent fraction */ + sol_D[l_cell_no].spec[count_spec].name = s_ptr->name; + // string_hsave(s_ptr->name); + sol_D[l_cell_no].spec[count_spec].type = EX; + sol_D[l_cell_no].spec[count_spec].c = dum2; + sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg - log10(dum); + sol_D[l_cell_no].spec[count_spec].a = + dum2 * pow(10, sol_D[l_cell_no].spec[count_spec].lg); + sol_D[l_cell_no].exch_total = master_ptr->total; + if (transport_step == 0 && !x_max_done) { + x_max_done = true; + dum = master_ptr->total / + Utilities::Rxn_find(Rxn_solution_map, l_cell_no) + ->Get_mass_water(); + if (dum > sol_D[1].x_max) + sol_D[1].x_max = dum; + } - /* find the aqueous species in the exchange reaction... */ - for (i2 = 0; (s_ptr->rxn.token[i2].s != NULL); i2++) - { - if ((s_ptr2 = s_ptr->rxn.token[i2].s)->type == AQ) - break; - } - /* copy its name and Dw and charge... */ - sol_D[l_cell_no].spec[count_spec].aq_name = s_ptr2->name; - //string_hsave(s_ptr2->name); - sol_D[l_cell_no].spec[count_spec].z = s_ptr2->z; - if (s_ptr2->dw == 0) - sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_il_f; - else - { - if (s_ptr2->dw_t) - { - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * - exp(s_ptr2->dw_t / 298.15 - s_ptr2->dw_t / tk_x) * viscos_il_f; - sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr2->dw_t; - } - else - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f; - } - if (s_ptr2->dw_a_v_dif) - sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr2->dw_a_v_dif; - else - sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0; + /* find the aqueous species in the exchange reaction... */ + for (i2 = 0; (s_ptr->rxn.token[i2].s != NULL); i2++) { + if ((s_ptr2 = s_ptr->rxn.token[i2].s)->type == AQ) + break; + } + /* copy its name and Dw and charge... */ + sol_D[l_cell_no].spec[count_spec].aq_name = s_ptr2->name; + // string_hsave(s_ptr2->name); + sol_D[l_cell_no].spec[count_spec].z = s_ptr2->z; + if (s_ptr2->dw == 0) { + sol_D[l_cell_no].spec[count_spec].Dw = default_Dw; + sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_il_f0; + } else { + sol_D[l_cell_no].spec[count_spec].Dw = s_ptr2->dw; + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f0; + if (s_ptr2->dw_t) { + sol_D[l_cell_no].spec[count_spec].Dwt *= + exp(s_ptr2->dw_t / l_tk_x - s_ptr2->dw_t / 298.15); + sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr2->dw_t; + } + } + if (s_ptr2->dw_a_v_dif) + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr2->dw_a_v_dif; + else + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0; - //if (implicit) // && name_ret.second && (l_cell_no > 1 || (l_cell_no == 1 && bcon_first != 2))) - //{ - // // name_ret = dif_spec_names.insert(s_ptr->name); // but not in implicit now... - // // must fill in the spec in previous cells, order the names, see below for aqueous species... - //} - count_exch_spec++; - count_spec++; - } - continue; - } + // if (implicit) // && name_ret.second && (l_cell_no > 1 || (l_cell_no + // == 1 && bcon_first != 2))) + //{ + // // name_ret = dif_spec_names.insert(s_ptr->name); // but not in + //implicit now... + // // must fill in the spec in previous cells, order the names, see + //below for aqueous species... + // } + count_exch_spec++; + count_spec++; + } + continue; + } - lm = s_ptr->lm; + lm = s_ptr->lm; - if (lm > min_dif_LM) - { - if (implicit/* && l_cell_no < count_cells + 2 */) - { - name_ret = dif_spec_names.insert(s_ptr->name); - loc_spec_names.insert(s_ptr->name); - i2 = 0; - for (it = dif_spec_names.begin(); it != dif_spec_names.end(); it++) - { - if (*it == s_ptr->name) - break; - i2++; - } - if (i2 > count_spec) - { - if (l_cell_no == 0) - { - for (i1 = i2; i1 > count_spec; i1--) - { - it = dif_spec_names.find(s_ptr->name); - dif_spec_names.erase(--it); - } - } - else - { - // there are species before s_ptr->name that must be included first - i1 = 0; - for (it = loc_spec_names.begin(); it != loc_spec_names.end(); it++) - { - if (*it == s_ptr->name) - break; - i1++; - } - i3 = i2 - i1; - if (i3 + count_spec + 1 > sol_D[l_cell_no].spec_size) - { - sol_D[l_cell_no].spec = (class spec *) PHRQ_realloc(sol_D[l_cell_no].spec, - ((size_t)i3 + count_spec + 1 + (size_t)size_xt) * sizeof(class spec)); - if (sol_D[l_cell_no].spec == NULL) - malloc_error(); - sol_D[l_cell_no].spec_size = i3 + count_spec + 1 + size_xt; - } - for (; i1 < i2; i1++) // i1 is loop variable - { - // memmove(&sol_D[l_cell_no].spec[i1], &sol_D[ref_cell].spec[i1], sizeof(class spec)); - sol_D[l_cell_no].spec[i1] = sol_D[ref_cell].spec[i1]; - sol_D[l_cell_no].spec[i1].c = 0.0; - sol_D[l_cell_no].spec[i1].a = 0.0; - sol_D[l_cell_no].spec[i1].lm = min_dif_LM; - sol_D[l_cell_no].spec[i1].lg = -0.04; + if (lm > min_dif_LM) { + if (implicit /* && l_cell_no < count_cells + 2 */) { + name_ret = dif_spec_names.insert(s_ptr->name); + loc_spec_names.insert(s_ptr->name); + i2 = 0; + for (it = dif_spec_names.begin(); it != dif_spec_names.end(); it++) { + if (*it == s_ptr->name) + break; + i2++; + } + if (i2 > count_spec) { + if (l_cell_no == 0) { + for (i1 = i2; i1 > count_spec; i1--) { + it = dif_spec_names.find(s_ptr->name); + dif_spec_names.erase(--it); + } + } else { + // there are species before s_ptr->name that must be included first + i1 = 0; + for (it = loc_spec_names.begin(); it != loc_spec_names.end(); + it++) { + if (*it == s_ptr->name) + break; + i1++; + } + i3 = i2 - i1; + if (i3 + count_spec + 1 > sol_D[l_cell_no].spec_size) { + sol_D[l_cell_no].spec = (class spec *)PHRQ_realloc( + sol_D[l_cell_no].spec, + ((size_t)i3 + count_spec + 1 + (size_t)size_xt) * + sizeof(class spec)); + if (sol_D[l_cell_no].spec == NULL) + malloc_error(); + sol_D[l_cell_no].spec_size = i3 + count_spec + 1 + size_xt; + } + for (; i1 < i2; i1++) // i1 is loop variable + { + // memmove(&sol_D[l_cell_no].spec[i1], &sol_D[ref_cell].spec[i1], + // sizeof(class spec)); + sol_D[l_cell_no].spec[i1] = sol_D[ref_cell].spec[i1]; + sol_D[l_cell_no].spec[i1].c = 0.0; + sol_D[l_cell_no].spec[i1].a = 0.0; + sol_D[l_cell_no].spec[i1].lm = min_dif_LM; + sol_D[l_cell_no].spec[i1].lg = -0.04; - loc_spec_names.insert(sol_D[l_cell_no].spec[i1].name); - count_spec++; - } - } - } - } - if (count_spec >= sol_D[l_cell_no].spec_size) - { - sol_D[l_cell_no].spec = (class spec *) PHRQ_realloc(sol_D[l_cell_no].spec, - (count_spec + (size_t)size_xt) * sizeof(class spec)); - if (sol_D[l_cell_no].spec == NULL) - malloc_error(); - sol_D[l_cell_no].spec_size = count_spec + size_xt; - } - sol_D[l_cell_no].spec[count_spec].name = s_ptr->name; - sol_D[l_cell_no].spec[count_spec].type = AQ; - sol_D[l_cell_no].spec[count_spec].c = s_ptr->moles / mass_water_aq_x; - sol_D[l_cell_no].spec[count_spec].a = under(lm + s_ptr->lg); - sol_D[l_cell_no].spec[count_spec].lm = lm; - sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg; - sol_D[l_cell_no].spec[count_spec].z = s_ptr->z; - if (s_ptr->dw == 0) - sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw; - else - { - if (s_ptr->dw_t) - { - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * - exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr->dw_t; - } - else - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw; - } - if (s_ptr->dw_a_v_dif) - { - sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr->dw_a_v_dif; - sol_D[l_cell_no].spec[count_spec].Dwt *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); - } - else - sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0; - if (correct_Dw) - { - //calc_SC(); // removed that neutral species are corrected as if z = 1, but is viscosity-dependent - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr; - } - if (l_cell_no <= count_cells + 1 && sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn) > diffc_max) - diffc_max = sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn); - sol_D[l_cell_no].spec[count_spec].erm_ddl = s_ptr->erm_ddl; + loc_spec_names.insert(sol_D[l_cell_no].spec[i1].name); + count_spec++; + } + } + } + } + if (count_spec >= sol_D[l_cell_no].spec_size) { + sol_D[l_cell_no].spec = (class spec *)PHRQ_realloc( + sol_D[l_cell_no].spec, + (count_spec + (size_t)size_xt) * sizeof(class spec)); + if (sol_D[l_cell_no].spec == NULL) + malloc_error(); + sol_D[l_cell_no].spec_size = count_spec + size_xt; + } + sol_D[l_cell_no].spec[count_spec].name = s_ptr->name; + sol_D[l_cell_no].spec[count_spec].type = AQ; + sol_D[l_cell_no].spec[count_spec].c = s_ptr->moles / mass_water_aq_x; + sol_D[l_cell_no].spec[count_spec].a = under(lm + s_ptr->lg); + sol_D[l_cell_no].spec[count_spec].lm = lm; + sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg; + sol_D[l_cell_no].spec[count_spec].z = s_ptr->z; + if (s_ptr->dw == 0) { + sol_D[l_cell_no].spec[count_spec].Dw = default_Dw; + sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_f0; + } else { + sol_D[l_cell_no].spec[count_spec].Dw = s_ptr->dw; + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * viscos_f0; + if (s_ptr->dw_t) { - if (implicit/* && l_cell_no < count_cells + 2 */) - { - if (name_ret.second && l_cell_no) - { - // must fill in the spec in previous cells, order the names... - i3 = 0; - for (it = dif_spec_names.begin(); it != dif_spec_names.end(); ++it) - { - if (it == name_ret.first) - break; - i3++; - } - for (i1 = 0; i1 < l_cell_no; i1++) - { - i2 = sol_D[i1].count_spec + 1; - if (i2 > sol_D[i1].spec_size) - { - sol_D[i1].spec = (class spec *) PHRQ_realloc(sol_D[i1].spec, - ((size_t)i2 + (size_t)size_xt) * sizeof(class spec)); - if (sol_D[i1].spec == NULL) - malloc_error(); - sol_D[i1].spec_size = i2 + size_xt; - } - i2--; - for (; i2 > i3; i2--) // i2 is loop variable - sol_D[i1].spec[i2] = sol_D[i1].spec[i2 - 1]; + sol_D[l_cell_no].spec[count_spec].Dwt *= + exp(s_ptr->dw_t / l_tk_x - s_ptr->dw_t / 298.15); + sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr->dw_t; + } + } + if (s_ptr->dw_a_v_dif) { + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr->dw_a_v_dif; + sol_D[l_cell_no].spec[count_spec].Dwt *= + pow(viscos0 / viscos, s_ptr->dw_a_v_dif); + } else + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = 0.0; + if (correct_Dw) { + // calc_SC(); // removed that neutral species are corrected as if z = 1, + // but is viscosity-dependent + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr; + } + if (l_cell_no <= count_cells + 1 && + sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn) > + diffc_max) + diffc_max = sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn); + sol_D[l_cell_no].spec[count_spec].erm_ddl = s_ptr->erm_ddl; - // memmove(&sol_D[i1].spec[i2], &sol_D[l_cell_no].spec[i2], sizeof(class spec)); - sol_D[i1].spec[i2] = sol_D[l_cell_no].spec[i2]; - sol_D[i1].spec[i2].a = 0.0; - sol_D[i1].spec[i2].lm = min_dif_LM; - sol_D[i1].spec[i2].lg = -0.04; - sol_D[i1].spec[i2].c = 0.0; - sol_D[i1].count_spec += 1; - } - } - } - count_spec++; - } - } - sol_D[l_cell_no].count_spec = count_spec; - sol_D[l_cell_no].count_exch_spec = count_exch_spec; - if (implicit/* && l_cell_no < count_cells + 2 */ && loc_spec_names.size() < dif_spec_names.size()) - { - i3 = (int) dif_spec_names.size(); - if (i3 > sol_D[l_cell_no].spec_size) - { - sol_D[l_cell_no].spec = (class spec *) PHRQ_realloc(sol_D[l_cell_no].spec, - ((size_t)i3 + (size_t)size_xt) * sizeof(class spec)); - if (sol_D[l_cell_no].spec == NULL) - malloc_error(); - sol_D[l_cell_no].spec_size = i3 + size_xt; - } - for (i1 = count_spec; i1 < i3; i1++) - { - // memmove(&sol_D[l_cell_no].spec[i1], &sol_D[ref_cell].spec[i1], sizeof(class spec)); - sol_D[l_cell_no].spec[i1] = sol_D[ref_cell].spec[i1]; - sol_D[l_cell_no].spec[i1].c = 0.0; - sol_D[l_cell_no].spec[i1].a = 0.0; - sol_D[l_cell_no].spec[i1].lm = min_dif_LM; - sol_D[l_cell_no].spec[i1].lg = -0.04; - sol_D[l_cell_no].count_spec += 1; + if (implicit /* && l_cell_no < count_cells + 2 */) { + if (name_ret.second && l_cell_no) { + // must fill in the spec in previous cells, order the names... + i3 = 0; + for (it = dif_spec_names.begin(); it != dif_spec_names.end(); ++it) { + if (it == name_ret.first) + break; + i3++; + } + for (i1 = 0; i1 < l_cell_no; i1++) { + i2 = sol_D[i1].count_spec + 1; + if (i2 > sol_D[i1].spec_size) { + sol_D[i1].spec = (class spec *)PHRQ_realloc( + sol_D[i1].spec, + ((size_t)i2 + (size_t)size_xt) * sizeof(class spec)); + if (sol_D[i1].spec == NULL) + malloc_error(); + sol_D[i1].spec_size = i2 + size_xt; + } + i2--; + for (; i2 > i3; i2--) // i2 is loop variable + sol_D[i1].spec[i2] = sol_D[i1].spec[i2 - 1]; - loc_spec_names.insert(sol_D[l_cell_no].spec[i1].name); - count_spec++; - } - //if (loc_spec_names != dif_spec_names) - //{ - // error_string = sformatf( - // "Species in implicit diffusion in cell %d are %; different from previous cells with %d species.", - // l_cell_no, loc_spec_names.size(), dif_spec_names.size()); - // error_msg(error_string, CONTINUE); - //} - } - if (implicit && l_cell_no/* && l_cell_no < count_cells + 2 */) - { - for (i = 0; i < count_spec; i++) - { - //name = sol_D[l_cell_no].spec[i].name; - if (strcmp(sol_D[l_cell_no].spec[i].name, sol_D[ref_cell].spec[i].name)) - { - error_string = sformatf( - "Implicit diffusion: species %s in cell %d differs from species %s in previous cells.", - sol_D[l_cell_no].spec[i].name, l_cell_no, sol_D[ref_cell].spec[i].name); - error_msg(error_string, CONTINUE); - } - } - } - return (OK); + // memmove(&sol_D[i1].spec[i2], &sol_D[l_cell_no].spec[i2], + // sizeof(class spec)); + sol_D[i1].spec[i2] = sol_D[l_cell_no].spec[i2]; + sol_D[i1].spec[i2].a = 0.0; + sol_D[i1].spec[i2].lm = min_dif_LM; + sol_D[i1].spec[i2].lg = -0.04; + sol_D[i1].spec[i2].c = 0.0; + sol_D[i1].count_spec += 1; + } + } + } + count_spec++; + } + } + sol_D[l_cell_no].count_spec = count_spec; + sol_D[l_cell_no].count_exch_spec = count_exch_spec; + if (implicit /* && l_cell_no < count_cells + 2 */ && + loc_spec_names.size() < dif_spec_names.size()) { + i3 = (int)dif_spec_names.size(); + if (i3 > sol_D[l_cell_no].spec_size) { + sol_D[l_cell_no].spec = (class spec *)PHRQ_realloc( + sol_D[l_cell_no].spec, + ((size_t)i3 + (size_t)size_xt) * sizeof(class spec)); + if (sol_D[l_cell_no].spec == NULL) + malloc_error(); + sol_D[l_cell_no].spec_size = i3 + size_xt; + } + for (i1 = count_spec; i1 < i3; i1++) { + // memmove(&sol_D[l_cell_no].spec[i1], &sol_D[ref_cell].spec[i1], + // sizeof(class spec)); + sol_D[l_cell_no].spec[i1] = sol_D[ref_cell].spec[i1]; + sol_D[l_cell_no].spec[i1].c = 0.0; + sol_D[l_cell_no].spec[i1].a = 0.0; + sol_D[l_cell_no].spec[i1].lm = min_dif_LM; + sol_D[l_cell_no].spec[i1].lg = -0.04; + sol_D[l_cell_no].count_spec += 1; + + loc_spec_names.insert(sol_D[l_cell_no].spec[i1].name); + count_spec++; + } + // if (loc_spec_names != dif_spec_names) + //{ + // error_string = sformatf( + // "Species in implicit diffusion in cell %d are %; different from + //previous cells with %d species.", l_cell_no, loc_spec_names.size(), + //dif_spec_names.size()); error_msg(error_string, CONTINUE); + // } + } + if (implicit && l_cell_no /* && l_cell_no < count_cells + 2 */) { + for (i = 0; i < count_spec; i++) { + // name = sol_D[l_cell_no].spec[i].name; + if (strcmp(sol_D[l_cell_no].spec[i].name, sol_D[ref_cell].spec[i].name)) { + error_string = sformatf("Implicit diffusion: species %s in cell %d " + "differs from species %s in previous cells.", + sol_D[l_cell_no].spec[i].name, l_cell_no, + sol_D[ref_cell].spec[i].name); + error_msg(error_string, CONTINUE); + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -sort_species_name(const void *ptr1, const void *ptr2) +int Phreeqc::sort_species_name(const void *ptr1, const void *ptr2) /* ---------------------------------------------------------------------- */ { - const class species_list *nptr1, *nptr2; + const class species_list *nptr1, *nptr2; - nptr1 = (const class species_list *) ptr1; - nptr2 = (const class species_list *) ptr2; + nptr1 = (const class species_list *)ptr1; + nptr2 = (const class species_list *)ptr2; - return (strcmp(nptr1->s->name, nptr2->s->name)); + return (strcmp(nptr1->s->name, nptr2->s->name)); } /* ---------------------------------------------------------------------- */ -void Phreeqc:: -diffuse_implicit(LDBLE DDt, int stagnant) +void Phreeqc::diffuse_implicit(LDBLE DDt, int stagnant) /* ---------------------------------------------------------------------- */ { - // The structure comes from example 11.3 in A&P and Appelo 2017, CCR 101, 102: - // Ct2 is implicitly solved for the individual species, corrected for electro-neutrality, this always gives Ct2 > 0. - // Version 3.5.2 includes diffusion in 1 stagnant layer in the implicit calc'n. - // Transport of aqueous species is summarized into master species. - // With electro-migration, transport of anions and cations is calculated in opposite directions since (sign) J = - z * dV. - // Only available moles are transported, thus are > 0, but if concentrations oscillate, - // decrease max_mixf in input file: -implicit true 0.7 # max_mixf = 0.7 (default = 1). - // or define time substeps: -time 0.5e6 year 20 # substeps = 20 (default = 1). - int i, icell, cp, comp; - // ifirst = (bcon_first == 2 ? 1 : 0); ilast = (bcon_last == 2 ? count_cells - 1 : count_cells); - int ifirst, ilast; - int i_1, i0, i1, i2 = 0; - //double mfr, mfr1, max_b = 0, b, grad, dVc, j_0e, min_dif_M = pow(10, min_dif_LM); - double mfr, mfr1, grad, dVc, j_0e, min_dif_M = pow(10, min_dif_LM); - LDBLE dum1, dum2, dum_stag = 0.0, min_mol; + // The structure comes from example 11.3 in A&P and Appelo 2017, CCR 101, 102: + // Ct2 is implicitly solved for the individual species, corrected for + // electro-neutrality, this always gives Ct2 > 0. Version 3.5.2 includes + // diffusion in 1 stagnant layer in the implicit calc'n. Transport of aqueous + // species is summarized into master species. With electro-migration, + // transport of anions and cations is calculated in opposite directions since + // (sign) J = - z * dV. Only available moles are transported, thus are > 0, + // but if concentrations oscillate, decrease max_mixf in input file: -implicit + // true 0.7 # max_mixf = 0.7 (default = 1). + // or define time substeps: -time 0.5e6 year 20 # substeps = 20 + // (default = 1). + int i, icell, cp, comp; + // ifirst = (bcon_first == 2 ? 1 : 0); ilast = (bcon_last == 2 ? count_cells - + // 1 : count_cells); + int ifirst, ilast; + int i_1, i0, i1, i2 = 0; + // double mfr, mfr1, max_b = 0, b, grad, dVc, j_0e, min_dif_M = pow(10, + // min_dif_LM); + double mfr, mfr1, grad, dVc, j_0e, min_dif_M = pow(10, min_dif_LM); + LDBLE dum1, dum2, dum_stag = 0.0, min_mol; - LDBLE dum = 0; - //cxxSurfaceCharge * charge_ptr = NULL; - if (stagnant > 1) - stagnant = 0; - cxxSolution *sptr1, *sptr2, *sptr_stag; - std::vector n_solution; - std::vector fraction; - std::map > ::iterator it1; - std::map ::iterator it2; - // c= count_cells, c1=(c+1)= end boundary-cell, c_1=(c-1), c2=(c+2)= first stagnant cell, cc1=(c+c+1)= last stagnant cell - int c = count_cells, c1 = c + 1, c2 = c + 2, c_1 = c - 1, cc = c + stagnant * c, cc1 = cc + 1; + LDBLE dum = 0; + // cxxSurfaceCharge * charge_ptr = NULL; + if (stagnant > 1) + stagnant = 0; + cxxSolution *sptr1, *sptr2, *sptr_stag; + std::vector n_solution; + std::vector fraction; + std::map>::iterator it1; + std::map::iterator it2; + // c= count_cells, c1=(c+1)= end boundary-cell, c_1=(c-1), c2=(c+2)= first + // stagnant cell, cc1=(c+c+1)= last stagnant cell + int c = count_cells, c1 = c + 1, c2 = c + 2, c_1 = c - 1, + cc = c + stagnant * c, cc1 = cc + 1; - comp = sol_D[1].count_spec - sol_D[1].count_exch_spec; - cell_J_ij.clear(); - for (i = 0; i <= count_cells; i++) - { - std::map J_map; - for (cp = 0; cp < comp; cp++) - { - class J_ij_save J_save; - J_map[sol_D[1].spec[cp].name] = J_save; - } - cell_J_ij[i] = J_map; - } - if (heat_nmix) - comp += 1; + comp = sol_D[1].count_spec - sol_D[1].count_exch_spec; + cell_J_ij.clear(); + for (i = 0; i <= count_cells; i++) { + std::map J_map; + for (cp = 0; cp < comp; cp++) { + class J_ij_save J_save; + J_map[sol_D[1].spec[cp].name] = J_save; + } + cell_J_ij[i] = J_map; + } + if (heat_nmix) + comp += 1; - if (Ct2 == NULL) - Ct2 = (LDBLE *) PHRQ_malloc((count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE)); - if (Ct2 == NULL) malloc_error(); - if (l_tk_x2 == NULL) - l_tk_x2 = (LDBLE *) PHRQ_malloc((count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE)); - if (l_tk_x2 == NULL) malloc_error(); + if (Ct2 == NULL) + Ct2 = (LDBLE *)PHRQ_malloc( + (count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE)); + if (Ct2 == NULL) + malloc_error(); + if (l_tk_x2 == NULL) + l_tk_x2 = (LDBLE *)PHRQ_malloc( + (count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE)); + if (l_tk_x2 == NULL) + malloc_error(); - if (A == NULL) - { - A = (LDBLE **)PHRQ_malloc((count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE *)); - if (A == NULL) malloc_error(); - for (i = 0; i < count_cells + 2 + stagnant * count_cells; i++) - { - if (stagnant) - A[i] = (LDBLE *)PHRQ_calloc((2 * count_cells + 2), sizeof(LDBLE)); - else - A[i] = (LDBLE *)PHRQ_malloc(3 * sizeof(LDBLE)); - if (A[i] == NULL) malloc_error(); - } - } - if (LU == NULL) - { - LU = (LDBLE **)PHRQ_malloc((count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE *)); - if (LU == NULL) malloc_error(); - for (i = 0; i < count_cells + 2 + stagnant * count_cells; i++) - { - if (stagnant) - LU[i] = (LDBLE *)PHRQ_calloc((2 * count_cells + 2), sizeof(LDBLE)); - else - LU[i] = (LDBLE *)PHRQ_malloc(3 * sizeof(LDBLE)); - if (LU[i] == NULL) malloc_error(); - } - } - if (mixf == NULL) - { - mixf = (LDBLE **)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE *)); - if (mixf == NULL) malloc_error(); - for (i = 0; i < count_cells + 2; i++) - { - mixf[i] = NULL; - } - } - if (stagnant) - { - if (mixf_stag == NULL) - { - mixf_stag = (LDBLE **)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE *)); - if (mixf_stag == NULL) malloc_error(); - for (i = 0; i < count_cells + 2; i++) - { - mixf_stag[i] = NULL; - } - } - } - if (comp + 2 > mixf_comp_size) - { - for (i = 0; i < count_cells + 2; i++) - { - if (mixf[i] == NULL) - mixf[i] = (LDBLE *)PHRQ_malloc(((size_t)comp + 2) * sizeof(LDBLE)); - else - mixf[i] = (LDBLE *)PHRQ_realloc(mixf[i], ((size_t)comp + 2) * sizeof(LDBLE)); - if (mixf[i] == NULL) malloc_error(); - if (stagnant) - { - if (mixf_stag[i] == NULL) - mixf_stag[i] = (LDBLE *)PHRQ_malloc(((size_t)comp + 2) * sizeof(LDBLE)); - else - mixf_stag[i] = (LDBLE *)PHRQ_realloc(mixf_stag[i], ((size_t)comp + 2) * sizeof(LDBLE)); - if (mixf_stag[i] == NULL) malloc_error(); - for (cp = 0; cp < comp; cp++) - mixf_stag[i][cp] = 0; - } - } - mixf_comp_size = comp + 2; - } + if (A == NULL) { + A = (LDBLE **)PHRQ_malloc( + (count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE *)); + if (A == NULL) + malloc_error(); + for (i = 0; i < count_cells + 2 + stagnant * count_cells; i++) { + if (stagnant) + A[i] = (LDBLE *)PHRQ_calloc((2 * count_cells + 2), sizeof(LDBLE)); + else + A[i] = (LDBLE *)PHRQ_malloc(3 * sizeof(LDBLE)); + if (A[i] == NULL) + malloc_error(); + } + } + if (LU == NULL) { + LU = (LDBLE **)PHRQ_malloc( + (count_cells + 2 + (size_t)stagnant * count_cells) * sizeof(LDBLE *)); + if (LU == NULL) + malloc_error(); + for (i = 0; i < count_cells + 2 + stagnant * count_cells; i++) { + if (stagnant) + LU[i] = (LDBLE *)PHRQ_calloc((2 * count_cells + 2), sizeof(LDBLE)); + else + LU[i] = (LDBLE *)PHRQ_malloc(3 * sizeof(LDBLE)); + if (LU[i] == NULL) + malloc_error(); + } + } + if (mixf == NULL) { + mixf = (LDBLE **)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE *)); + if (mixf == NULL) + malloc_error(); + for (i = 0; i < count_cells + 2; i++) { + mixf[i] = NULL; + } + } + if (stagnant) { + if (mixf_stag == NULL) { + mixf_stag = (LDBLE **)PHRQ_malloc((count_cells + 2) * sizeof(LDBLE *)); + if (mixf_stag == NULL) + malloc_error(); + for (i = 0; i < count_cells + 2; i++) { + mixf_stag[i] = NULL; + } + } + } + if (comp + 2 > mixf_comp_size) { + for (i = 0; i < count_cells + 2; i++) { + if (mixf[i] == NULL) + mixf[i] = (LDBLE *)PHRQ_malloc(((size_t)comp + 2) * sizeof(LDBLE)); + else + mixf[i] = + (LDBLE *)PHRQ_realloc(mixf[i], ((size_t)comp + 2) * sizeof(LDBLE)); + if (mixf[i] == NULL) + malloc_error(); + if (stagnant) { + if (mixf_stag[i] == NULL) + mixf_stag[i] = + (LDBLE *)PHRQ_malloc(((size_t)comp + 2) * sizeof(LDBLE)); + else + mixf_stag[i] = (LDBLE *)PHRQ_realloc( + mixf_stag[i], ((size_t)comp + 2) * sizeof(LDBLE)); + if (mixf_stag[i] == NULL) + malloc_error(); + for (cp = 0; cp < comp; cp++) + mixf_stag[i][cp] = 0; + } + } + mixf_comp_size = comp + 2; + } - if (dV_dcell) - find_current = 1; - // obtain b_ij... - dummy = default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor; - for (i = 0; i <= count_cells + 1; i++) - { - if (!heat_nmix) - { - if (i <= count_cells) - l_tk_x2[i] = (sol_D[i].tk_x + sol_D[i + 1].tk_x) / 2; - //if (stagnant && i > 0 && i <= c) - // l_tk_x2[i + c1] = (sol_D[i].tk_x + sol_D[i + c1].tk_x) / 2; - } - if (stagnant) - { - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); - if (use.Get_mix_ptr() == NULL) - { - i1 = 0; - if (i == 0 && (sptr1 = Utilities::Rxn_find(Rxn_solution_map, c2)) != NULL) - { - // the 1st boundary solution diffuses into 1st stagnant cell (=c2) by the ratio immobile_kgw in cell c2 / mobile_kgw in cell 1 - find_J(0, 1, 1, 1, 0); - ct[c2].kgw = sptr1->Get_mass_water(); - for (cp = 0; cp < comp; cp++) - { - if (!heat_nmix || cp < comp - 1) - mixf_stag[i][cp] = DDt * ct[i].v_m[cp].b_ij * ct[c2].kgw / ct[1].kgw; - else if (heat_nmix && cp == comp - 1) - mixf_stag[i][cp] = mixf_stag[i][0] * heat_diffc / tempr / sol_D[i].spec[0].Dwt; - } - i1 = c2; - } - else if (i == c1 && (sptr1 = Utilities::Rxn_find(Rxn_solution_map, cc1)) != NULL) - { - // the end boundary solution diffuses into stagnant cell cc1 - find_J(c, c1, 1, 1, 0); - ct[cc1].kgw = sptr1->Get_mass_water(); - for (cp = 0; cp < comp; cp++) - { - if (!heat_nmix || cp < comp - 1) - mixf_stag[i][cp] = DDt * ct[c].v_m[cp].b_ij * ct[cc1].kgw / ct[c].kgw; - else if (heat_nmix && cp == comp - 1) - mixf_stag[i][cp] = mixf_stag[i][0] * heat_diffc / tempr / sol_D[c].spec[0].Dwt; - } - i1 = cc1; - } - if (i1) - { - find_J(i, i1, 1, 1, 1); - } - } - else - { - use.Get_mix_ptr()->Vectorize(n_solution, fraction); - for (i1 = 0; i1 < (int) use.Get_mix_ptr()->Get_mixComps().size(); i1++) - { - if (n_solution[i1] > count_cells && n_solution[i1] <= cc1) - { - mfr = fraction[i1] / nmix; - find_J(i, n_solution[i1], mfr, 1, 1); - mfr *= (2.0 / dummy); - for (cp = 0; cp < comp; cp++) - { - if (!heat_nmix || cp < comp - 1) - mixf_stag[i][cp] = ct[i].v_m[cp].b_ij * mfr; - else if (heat_nmix && cp == comp - 1) - mixf_stag[i][cp] = mixf_stag[i][0] * heat_diffc / tempr / sol_D[i].spec[0].Dwt; - } - } - } - } - } - if (i <= count_cells) - find_J(i, i + 1, 1, 1, 0); - } - if (dV_dcell) - find_current = 0; + if (dV_dcell) + find_current = 1; + // obtain b_ij... + dummy = default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor; + for (i = 0; i <= count_cells + 1; i++) { + if (!heat_nmix) { + if (i <= count_cells) + l_tk_x2[i] = (sol_D[i].tk_x + sol_D[i + 1].tk_x) / 2; + // if (stagnant && i > 0 && i <= c) + // l_tk_x2[i + c1] = (sol_D[i].tk_x + sol_D[i + c1].tk_x) / 2; + } + if (stagnant) { + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, i)); + if (use.Get_mix_ptr() == NULL) { + i1 = 0; + if (i == 0 && + (sptr1 = Utilities::Rxn_find(Rxn_solution_map, c2)) != NULL) { + // the 1st boundary solution diffuses into 1st stagnant cell (=c2) by + // the ratio immobile_kgw in cell c2 / mobile_kgw in cell 1 + find_J(0, 1, 1, 1, 0); + ct[c2].kgw = sptr1->Get_mass_water(); + for (cp = 0; cp < comp; cp++) { + if (!heat_nmix || cp < comp - 1) + mixf_stag[i][cp] = + DDt * ct[i].v_m[cp].b_ij * ct[c2].kgw / ct[1].kgw; + else if (heat_nmix && cp == comp - 1) + mixf_stag[i][cp] = + mixf_stag[i][0] * heat_diffc / tempr / sol_D[i].spec[0].Dwt; + } + i1 = c2; + } else if (i == c1 && (sptr1 = Utilities::Rxn_find(Rxn_solution_map, + cc1)) != NULL) { + // the end boundary solution diffuses into stagnant cell cc1 + find_J(c, c1, 1, 1, 0); + ct[cc1].kgw = sptr1->Get_mass_water(); + for (cp = 0; cp < comp; cp++) { + if (!heat_nmix || cp < comp - 1) + mixf_stag[i][cp] = + DDt * ct[c].v_m[cp].b_ij * ct[cc1].kgw / ct[c].kgw; + else if (heat_nmix && cp == comp - 1) + mixf_stag[i][cp] = + mixf_stag[i][0] * heat_diffc / tempr / sol_D[c].spec[0].Dwt; + } + i1 = cc1; + } + if (i1) { + find_J(i, i1, 1, 1, 1); + } + } else { + use.Get_mix_ptr()->Vectorize(n_solution, fraction); + for (i1 = 0; i1 < (int)use.Get_mix_ptr()->Get_mixComps().size(); i1++) { + if (n_solution[i1] > count_cells && n_solution[i1] <= cc1) { + mfr = fraction[i1] / nmix; + find_J(i, n_solution[i1], mfr, 1, 1); + mfr *= (2.0 / dummy); + for (cp = 0; cp < comp; cp++) { + if (!heat_nmix || cp < comp - 1) + mixf_stag[i][cp] = ct[i].v_m[cp].b_ij * mfr; + else if (heat_nmix && cp == comp - 1) + mixf_stag[i][cp] = + mixf_stag[i][0] * heat_diffc / tempr / sol_D[i].spec[0].Dwt; + } + } + } + } + } + if (i <= count_cells) + find_J(i, i + 1, 1, 1, 0); + } + if (dV_dcell) + find_current = 0; - ifirst = (bcon_first == 2 ? 1 : 0); - ilast = (bcon_last == 2 ? count_cells - 1 : count_cells); + ifirst = (bcon_first == 2 ? 1 : 0); + ilast = (bcon_last == 2 ? count_cells - 1 : count_cells); - for (cp = 0; cp < comp; cp++) - { - for (i = 0; i <= cc1; i++) - { - if (heat_nmix && cp == comp - 1) - Ct2[i] = sol_D[i].tk_x; - else - Ct2[i] = sol_D[i].spec[cp].c; - } - // fill coefficient matrix A ... - // boundary cells ... - if (heat_nmix && cp == comp - 1) - { - mfr = mixf[0][cp] = heat_mix_array[0]; - mfr1 = mixf[1][cp] = heat_mix_array[1]; - } - else - { - mfr = mixf[0][cp] = DDt * ct[0].v_m[cp].b_ij; - mfr1 = mixf[1][cp] = DDt * ct[1].v_m[cp].b_ij; - } - if (bcon_first == 2) - { - A[1][0] = 0; A[1][1] = 1 + mfr1; A[1][2] = -mfr1; - if (stagnant) - { - A[0][0] = A[c2][c2] = 1; - if (mixf_stag[1][cp]) - { - A[1][1] += mixf_stag[1][cp]; - A[1][c2] = A[c2][1] = -mixf_stag[1][cp]; - A[c2][c2] += mixf_stag[1][cp]; - } - } - else - { - A[0][1] = 1; A[0][2] = 0; - } - } - else - { - A[1][0] = -mfr; A[1][1] = 1 + mfr + mfr1; A[1][2] = -mfr1; - if (stagnant) - { - if (dV_dcell) - { - A[0][0] = 1 + mfr; A[0][1] = -mfr; - } - else - A[0][0] = 1; - A[c2][c2] = 1; - if (mixf_stag[0][cp]) - { - if (dV_dcell) - { - A[0][0] += mixf_stag[0][cp]; A[0][c2] = -mixf_stag[0][cp]; - } - A[c2][0] = -mixf_stag[0][cp]; - A[c2][c2] += mixf_stag[0][cp]; - } - if (mixf_stag[1][cp]) - { - A[1][1] += mixf_stag[1][cp]; - A[1][c2] = A[c2][1] = -mixf_stag[1][cp]; - A[c2][c2] += mixf_stag[1][cp]; - } - } - else - { - if (dV_dcell) - { - A[0][1] = 1 + mfr; A[0][2] = -mfr; - } - else - { - A[0][1] = 1; A[0][2] = 0; - } - } - } - if (heat_nmix && cp == comp - 1) - { - mfr = mixf[c_1][cp] = heat_mix_array[c_1]; - mfr1 = mixf[count_cells][cp] = heat_mix_array[count_cells]; - } - else - { - mfr = mixf[c_1][cp] = DDt * ct[c_1].v_m[cp].b_ij; - mfr1 = mixf[count_cells][cp] = DDt * ct[count_cells].v_m[cp].b_ij; - } - if (bcon_last == 2) - { - if (stagnant) - { - A[count_cells][c_1] = -mfr; A[count_cells][count_cells] = 1 + mfr; - A[c1][c1] = A[cc1][cc1] = 1; - if (mixf_stag[count_cells][cp]) - { - A[count_cells][count_cells] += mixf_stag[count_cells][cp]; - A[count_cells][cc1] = A[cc1][count_cells] = -mixf_stag[count_cells][cp]; - A[cc1][cc1] += mixf_stag[count_cells][cp]; - } - } - else - { - A[count_cells][0] = -mfr; A[count_cells][1] = 1 + mfr; A[count_cells][2] = 0; - A[c1][0] = 0; A[c1][1] = 1; - } - } - else - { - if (stagnant) - { - A[count_cells][c_1] = -mfr; A[count_cells][count_cells] = 1 + mfr + mfr1; - A[count_cells][c1] = -mfr1; - if (dV_dcell) - { - A[c1][count_cells] = -mfr1; A[c1][c1] = 1 + mfr1; - } - else - A[c1][c1] = 1; - A[cc1][cc1] = 1; - if (mixf_stag[count_cells][cp]) - { - A[count_cells][count_cells] += mixf_stag[count_cells][cp]; - A[count_cells][cc1] = A[cc1][count_cells] = -mixf_stag[count_cells][cp]; - A[cc1][cc1] += mixf_stag[count_cells][cp]; - } - if (mixf_stag[c1][cp]) - { - if (dV_dcell) - { - A[c1][c1] += mixf_stag[c1][cp]; A[c1][cc1] = -mixf_stag[c1][cp]; - } - A[cc1][c1] = -mixf_stag[c1][cp]; - A[cc1][cc1] += mixf_stag[c1][cp]; - } - } - else - { - A[count_cells][0] = -mfr; A[count_cells][1] = 1 + mfr + mfr1; A[count_cells][2] = -mfr1; - if (dV_dcell) - { - A[c1][0] = -mfr1; A[c1][1] = 1 + mfr1; - } - else - { - A[c1][0] = 0; A[c1][1] = 1; - } - } - } - // inner cells ... - for (i = 2; i < count_cells; i++) - { - if (heat_nmix && cp == comp - 1) - { - mfr = mixf[i - 1][cp] = heat_mix_array[i - 1]; - mfr1 = mixf[i][cp] = heat_mix_array[i]; - } - else - { - mfr = mixf[i - 1][cp] = DDt * ct[i - 1].v_m[cp].b_ij; - mfr1 = mixf[i][cp] = DDt * ct[i].v_m[cp].b_ij; - } - if (stagnant && mixf_stag[i][cp]) - { - A[i][i - 1] = -mfr; A[i][i] = 1 + mfr + mfr1 + mixf_stag[i][cp]; A[i][i + 1] = -mfr1; - A[i + c1][i + c1] = 1 + mixf_stag[i][cp]; - A[i][i + c1] = A[i + c1][i] = -mixf_stag[i][cp]; - } - else - { - A[i][0] = -mfr; A[i][1] = 1 + mfr + mfr1; A[i][2] = -mfr1; - } - } - if (stagnant) - // decompose full A in LU, bypass A[][] = 0... - { - LDBLE s; - LU[0][0] = A[0][0]; LU[1][0] = A[1][0]; LU[c2][0] = A[c2][0]; - LU[0][1] = A[0][1] / LU[0][0]; LU[0][c2] = A[0][c2] / LU[0][0]; - for (i = 1; i <= cc1; i++) - { - i_1 = i - 1; - if (i < c2) - { - LU[i][i] = A[i][i] - LU[i][i_1] * LU[i_1][i]; - LU[i + 1][i] = A[i + 1][i]; - LU[i][i + 1] = A[i][i + 1] / LU[i][i]; - if (i == 1) - { - LU[c2][1] = A[c2][1] - LU[c2][0] * LU[0][1]; - LU[1][c2] = (A[1][c2] - LU[1][0] * LU[0][c2]) / LU[1][1]; - } - else - { - for (i0 = 0; i0 <= i_1; i0++) - { - if (i0 == i_1 && i0 < c) - { - LU[c2 + i0][i] = A[c2 + i0][i]; - LU[i][c2 + i0] = A[i][c2 + i0] / LU[i][i]; - } - else if (i0 < c) - { - LU[c2 + i0][i] = -LU[c2 + i0][i_1] * LU[i_1][i]; - LU[i][c2 + i0] = -LU[i][i_1] * LU[i_1][c2 + i0] / LU[i][i]; - } - if (i > c && i0 == c_1) - { - LU[c2 + i0][i] += A[c2 + i0][i]; - LU[i][c2 + i0] += A[i][c2 + i0] / LU[i][i]; - } - } - } - } - else - { - // the i = count_cells + 2 and higher rows are filled from i0 onwards, need to subtract the L*U terms for the ith column of L. - for (i0 = i; i0 <= cc1; i0++) - { - s = 0; - if (i0 == i) - { - i2 = (i == c2 ? 0 : i - c1); - for (i1 = i2; i1 <= i_1; i1++) - s += LU[i0][i1] * LU[i1][i]; - LU[i][i] = A[i][i] - s; - i2 += (i2 == 0 ? 2 : 1); - } - else - { - for (i1 = i2; i1 <= i_1; i1++) - s += LU[i0][i1] * LU[i1][i]; - LU[i0][i] = -s; - } - } - // and the ith row of U... - if (i == cc1) - break; - for (i0 = i + 1; i0 <= cc1; i0++) - { - s = 0; - if (i0 == i + 1) - i2 = i - c; - for (i1 = i2; i1 <= i_1; i1++) - s += LU[i][i1] * LU[i1][i0]; - LU[i][i0] = -s / LU[i][i]; - i2++; - } - } - } - Ct2[0] /= LU[0][0]; - for (i = 1; i <= cc1; i++) - { - i_1 = i - 1; - if (i < c2) - s = LU[i][i_1] * Ct2[i_1]; - else - { - i2 = 0; - s = 0; - for (i1 = i2; i1 <= i_1; i1++) - { - s += LU[i][i1] * Ct2[i1]; - i2 += (i2 == 0 ? 2 : 1); - } - } - Ct2[i] = (Ct2[i] - s) / LU[i][i]; - } - for (i = cc; i >= 0; i--) - { - s = 0; - for (i1 = i + 1; i1 <= cc1; i1++) - s += LU[i][i1] * Ct2[i1]; - Ct2[i] -= s; - } - } - else - { - // decompose A in LU : store L in A[..][0..1] and U in A[..][2] ... - for (i = 1; i <= count_cells + 1; i++) - { - A[i - 1][2] /= A[i - 1][1]; - A[i][1] -= A[i][0] * A[i - 1][2]; - } - // solve Ct2 in A.Ct2 = L.U.Ct2 = Ct1, Ct1 was put in Ct2 ... - // First, find y in L.y = Ct1, put y in Ct2 - Ct2[0] /= A[0][1]; - for (i = 1; i <= count_cells + 1; i++) - Ct2[i] = (Ct2[i] - A[i][0] * Ct2[i - 1]) / A[i][1]; - // Now obtain Ct2 in U.Ct2 = 'y' ... - for (i = count_cells; i >= 0; i--) - Ct2[i] -= A[i][2] * Ct2[i + 1]; - } - // Moles transported by concentration gradient from cell [i] to [i + 1] go in tot1, - // moles by stagnant exchange from cell [i] to [i + c1] go in tot_stag - // Correct for electro-neutrality... - for (i = ifirst; i <= ilast + 1; i++) - { - if (heat_nmix && cp == comp - 1) - { - l_tk_x2[i] = (Ct2[i + 1] + Ct2[i]) / 2; - cell_data[i].temp = Ct2[i] - 273.15; - sptr1 = Utilities::Rxn_find(Rxn_solution_map, i); - sptr1->Set_tc(Ct2[i] - 273.15); - if (stagnant && i > 0 && i < c1 && mixf_stag[i][cp]) - { - i1 = i + c1; - cell_data[i1].temp = Ct2[i1] - 273.15; - sptr2 = Utilities::Rxn_find(Rxn_solution_map, i1); - sptr2->Set_tc(Ct2[i1] - 273.15); - } - continue; - } - else if (i == ilast + 1 && (!stagnant || !mixf_stag[i][cp])) - continue; + for (cp = 0; cp < comp; cp++) { + for (i = 0; i <= cc1; i++) { + if (heat_nmix && cp == comp - 1) + Ct2[i] = sol_D[i].tk_x; + else + Ct2[i] = sol_D[i].spec[cp].c; + } + // fill coefficient matrix A ... + // boundary cells ... + if (heat_nmix && cp == comp - 1) { + mfr = mixf[0][cp] = heat_mix_array[0] * viscos_0_25 / sol_D[1].viscos_0; + mfr1 = mixf[1][cp] = heat_mix_array[1] * viscos_0_25 / + ((sol_D[1].viscos_0 + sol_D[2].viscos_0) / 2); + } else { + mfr = mixf[0][cp] = DDt * ct[0].v_m[cp].b_ij; + mfr1 = mixf[1][cp] = DDt * ct[1].v_m[cp].b_ij; + } + if (bcon_first == 2) { + A[1][0] = 0; + A[1][1] = 1 + mfr1; + A[1][2] = -mfr1; + if (stagnant) { + A[0][0] = A[c2][c2] = 1; + if (mixf_stag[1][cp]) { + A[1][1] += mixf_stag[1][cp]; + A[1][c2] = A[c2][1] = -mixf_stag[1][cp]; + A[c2][c2] += mixf_stag[1][cp]; + } + } else { + A[0][1] = 1; + A[0][2] = 0; + } + } else { + A[1][0] = -mfr; + A[1][1] = 1 + mfr + mfr1; + A[1][2] = -mfr1; + if (stagnant) { + if (dV_dcell) { + A[0][0] = 1 + mfr; + A[0][1] = -mfr; + } else + A[0][0] = 1; + A[c2][c2] = 1; + if (mixf_stag[0][cp]) { + if (dV_dcell) { + A[0][0] += mixf_stag[0][cp]; + A[0][c2] = -mixf_stag[0][cp]; + } + A[c2][0] = -mixf_stag[0][cp]; + A[c2][c2] += mixf_stag[0][cp]; + } + if (mixf_stag[1][cp]) { + A[1][1] += mixf_stag[1][cp]; + A[1][c2] = A[c2][1] = -mixf_stag[1][cp]; + A[c2][c2] += mixf_stag[1][cp]; + } + } else { + if (dV_dcell) { + A[0][1] = 1 + mfr; + A[0][2] = -mfr; + } else { + A[0][1] = 1; + A[0][2] = 0; + } + } + } + if (heat_nmix && cp == comp - 1) { + mfr = mixf[c_1][cp] = heat_mix_array[c_1] * viscos_0_25 / + ((sol_D[c_1].viscos_0 + sol_D[c].viscos_0) / 2); + mfr1 = mixf[count_cells][cp] = + heat_mix_array[count_cells] * viscos_0_25 / sol_D[c].viscos_0; + } else { + mfr = mixf[c_1][cp] = DDt * ct[c_1].v_m[cp].b_ij; + mfr1 = mixf[count_cells][cp] = DDt * ct[count_cells].v_m[cp].b_ij; + } + if (bcon_last == 2) { + if (stagnant) { + A[count_cells][c_1] = -mfr; + A[count_cells][count_cells] = 1 + mfr; + A[c1][c1] = A[cc1][cc1] = 1; + if (mixf_stag[count_cells][cp]) { + A[count_cells][count_cells] += mixf_stag[count_cells][cp]; + A[count_cells][cc1] = A[cc1][count_cells] = + -mixf_stag[count_cells][cp]; + A[cc1][cc1] += mixf_stag[count_cells][cp]; + } + } else { + A[count_cells][0] = -mfr; + A[count_cells][1] = 1 + mfr; + A[count_cells][2] = 0; + A[c1][0] = 0; + A[c1][1] = 1; + } + } else { + if (stagnant) { + A[count_cells][c_1] = -mfr; + A[count_cells][count_cells] = 1 + mfr + mfr1; + A[count_cells][c1] = -mfr1; + if (dV_dcell) { + A[c1][count_cells] = -mfr1; + A[c1][c1] = 1 + mfr1; + } else + A[c1][c1] = 1; + A[cc1][cc1] = 1; + if (mixf_stag[count_cells][cp]) { + A[count_cells][count_cells] += mixf_stag[count_cells][cp]; + A[count_cells][cc1] = A[cc1][count_cells] = + -mixf_stag[count_cells][cp]; + A[cc1][cc1] += mixf_stag[count_cells][cp]; + } + if (mixf_stag[c1][cp]) { + if (dV_dcell) { + A[c1][c1] += mixf_stag[c1][cp]; + A[c1][cc1] = -mixf_stag[c1][cp]; + } + A[cc1][c1] = -mixf_stag[c1][cp]; + A[cc1][cc1] += mixf_stag[c1][cp]; + } + } else { + A[count_cells][0] = -mfr; + A[count_cells][1] = 1 + mfr + mfr1; + A[count_cells][2] = -mfr1; + if (dV_dcell) { + A[c1][0] = -mfr1; + A[c1][1] = 1 + mfr1; + } else { + A[c1][0] = 0; + A[c1][1] = 1; + } + } + } + // inner cells ... + for (i = 2; i < count_cells; i++) { + if (heat_nmix && cp == comp - 1) { + mfr = mixf[i - 1][cp] = + heat_mix_array[i - 1] * viscos_0_25 / + ((sol_D[i - 1].viscos_0 + sol_D[i].viscos_0) / 2); + mfr1 = mixf[i][cp] = heat_mix_array[i] * viscos_0_25 / + ((sol_D[i].viscos_0 + sol_D[i + 1].viscos_0) / 2); + } else { + mfr = mixf[i - 1][cp] = DDt * ct[i - 1].v_m[cp].b_ij; + mfr1 = mixf[i][cp] = DDt * ct[i].v_m[cp].b_ij; + } + if (stagnant && mixf_stag[i][cp]) { + A[i][i - 1] = -mfr; + A[i][i] = 1 + mfr + mfr1 + mixf_stag[i][cp]; + A[i][i + 1] = -mfr1; + A[i + c1][i + c1] = 1 + mixf_stag[i][cp]; + A[i][i + c1] = A[i + c1][i] = -mixf_stag[i][cp]; + } else { + A[i][0] = -mfr; + A[i][1] = 1 + mfr + mfr1; + A[i][2] = -mfr1; + } + } + if (stagnant) + // decompose full A in LU, bypass A[][] = 0... + { + LDBLE s; + LU[0][0] = A[0][0]; + LU[1][0] = A[1][0]; + LU[c2][0] = A[c2][0]; + LU[0][1] = A[0][1] / LU[0][0]; + LU[0][c2] = A[0][c2] / LU[0][0]; + for (i = 1; i <= cc1; i++) { + i_1 = i - 1; + if (i < c2) { + LU[i][i] = A[i][i] - LU[i][i_1] * LU[i_1][i]; + LU[i + 1][i] = A[i + 1][i]; + LU[i][i + 1] = A[i][i + 1] / LU[i][i]; + if (i == 1) { + LU[c2][1] = A[c2][1] - LU[c2][0] * LU[0][1]; + LU[1][c2] = (A[1][c2] - LU[1][0] * LU[0][c2]) / LU[1][1]; + } else { + for (i0 = 0; i0 <= i_1; i0++) { + if (i0 == i_1 && i0 < c) { + LU[c2 + i0][i] = A[c2 + i0][i]; + LU[i][c2 + i0] = A[i][c2 + i0] / LU[i][i]; + } else if (i0 < c) { + LU[c2 + i0][i] = -LU[c2 + i0][i_1] * LU[i_1][i]; + LU[i][c2 + i0] = -LU[i][i_1] * LU[i_1][c2 + i0] / LU[i][i]; + } + if (i > c && i0 == c_1) { + LU[c2 + i0][i] += A[c2 + i0][i]; + LU[i][c2 + i0] += A[i][c2 + i0] / LU[i][i]; + } + } + } + } else { + // the i = count_cells + 2 and higher rows are filled from i0 onwards, + // need to subtract the L*U terms for the ith column of L. + for (i0 = i; i0 <= cc1; i0++) { + s = 0; + if (i0 == i) { + i2 = (i == c2 ? 0 : i - c1); + for (i1 = i2; i1 <= i_1; i1++) + s += LU[i0][i1] * LU[i1][i]; + LU[i][i] = A[i][i] - s; + i2 += (i2 == 0 ? 2 : 1); + } else { + for (i1 = i2; i1 <= i_1; i1++) + s += LU[i0][i1] * LU[i1][i]; + LU[i0][i] = -s; + } + } + // and the ith row of U... + if (i == cc1) + break; + for (i0 = i + 1; i0 <= cc1; i0++) { + s = 0; + if (i0 == i + 1) + i2 = i - c; + for (i1 = i2; i1 <= i_1; i1++) + s += LU[i][i1] * LU[i1][i0]; + LU[i][i0] = -s / LU[i][i]; + i2++; + } + } + } + Ct2[0] /= LU[0][0]; + for (i = 1; i <= cc1; i++) { + i_1 = i - 1; + if (i < c2) + s = LU[i][i_1] * Ct2[i_1]; + else { + i2 = 0; + s = 0; + for (i1 = i2; i1 <= i_1; i1++) { + s += LU[i][i1] * Ct2[i1]; + i2 += (i2 == 0 ? 2 : 1); + } + } + Ct2[i] = (Ct2[i] - s) / LU[i][i]; + } + for (i = cc; i >= 0; i--) { + s = 0; + for (i1 = i + 1; i1 <= cc1; i1++) + s += LU[i][i1] * Ct2[i1]; + Ct2[i] -= s; + } + } else { + // decompose A in LU : store L in A[..][0..1] and U in A[..][2] ... + for (i = 1; i <= count_cells + 1; i++) { + A[i - 1][2] /= A[i - 1][1]; + A[i][1] -= A[i][0] * A[i - 1][2]; + } + // solve Ct2 in A.Ct2 = L.U.Ct2 = Ct1, Ct1 was put in Ct2 ... + // First, find y in L.y = Ct1, put y in Ct2 + Ct2[0] /= A[0][1]; + for (i = 1; i <= count_cells + 1; i++) + Ct2[i] = (Ct2[i] - A[i][0] * Ct2[i - 1]) / A[i][1]; + // Now obtain Ct2 in U.Ct2 = 'y' ... + for (i = count_cells; i >= 0; i--) + Ct2[i] -= A[i][2] * Ct2[i + 1]; + } + // Moles transported by concentration gradient from cell [i] to [i + 1] go + // in tot1, + // moles by stagnant exchange from cell [i] to [i + c1] go in + // tot_stag + // Correct for electro-neutrality... + for (i = ifirst; i <= ilast + 1; i++) { + if (heat_nmix && cp == comp - 1) { + l_tk_x2[i] = (Ct2[i + 1] + Ct2[i]) / 2; + cell_data[i].temp = Ct2[i] - 273.15; + sptr1 = Utilities::Rxn_find(Rxn_solution_map, i); + sptr1->Set_tc(Ct2[i] - 273.15); + if (stagnant && i > 0 && i < c1 && mixf_stag[i][cp]) { + i1 = i + c1; + cell_data[i1].temp = Ct2[i1] - 273.15; + sptr2 = Utilities::Rxn_find(Rxn_solution_map, i1); + sptr2->Set_tc(Ct2[i1] - 273.15); + } + continue; + } else if (i == ilast + 1 && (!stagnant || !mixf_stag[i][cp])) + continue; - if (!cp) - { - ct[i].J_ij_sum = 0; - ct[i].Dz2c_stag = 0; - if (i < ilast + 1) - current_cells[i].ele = current_cells[i].dif = 0; - } - for (i0 = stagnant; i0 >= 0; i0--) - { - i1 = (i0 == 0 ? i + 1 : i == 0 ? c2 : i == c1 ? cc1 : i + c1); - if (Utilities::Rxn_find(Rxn_solution_map, i1) == NULL) - continue; - ct[i].J_ij[cp].name = sol_D[i].spec[cp].name; - ct[i].J_ij[cp].charge = ct[i].v_m[cp].z; - grad = (Ct2[i1] - Ct2[i])/* * ct[i].v_m[cp].D*/; // .D has the d{lg(gamma)} / d{lg(molal)} correction - if (!i0) - { - ct[i].J_ij[cp].tot1 = -mixf[i][cp] * grad; + if (!cp) { + ct[i].J_ij_sum = 0; + ct[i].Dz2c_stag = 0; + if (i < ilast + 1) + current_cells[i].ele = current_cells[i].dif = 0; + } + for (i0 = stagnant; i0 >= 0; i0--) { + i1 = (i0 == 0 ? i + 1 : i == 0 ? c2 : i == c1 ? cc1 : i + c1); + if (Utilities::Rxn_find(Rxn_solution_map, i1) == NULL) + continue; + ct[i].J_ij[cp].name = sol_D[i].spec[cp].name; + ct[i].J_ij[cp].charge = ct[i].v_m[cp].z; + grad = (Ct2[i1] - + Ct2[i]) /* * ct[i].v_m[cp].D*/; // .D has the d{lg(gamma)} / + // d{lg(molal)} correction + if (!i0) { + ct[i].J_ij[cp].tot1 = -mixf[i][cp] * grad; - std::map >::iterator - cell_iter = cell_J_ij.find(i); - if (cell_iter == cell_J_ij.end()) - continue; - std::map< std::string, class J_ij_save >::iterator - s_iter = cell_iter->second.find(sol_D[1].spec[cp].name); - s_iter->second.flux_c = ct[i].J_ij[cp].tot1; - s_iter->second.flux_t = ct[i].J_ij[cp].tot1; - } - else - ct[i].J_ij[cp].tot_stag = -mixf_stag[i][cp] * grad; - if (ct[i].v_m[cp].z) - { - if (i == 0) - ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i1]; - else if (i == ilast) - { - if (!i0) - ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i]; - else - ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i1]; - } - else - ct[i].v_m[cp].zc = ct[i].v_m[cp].z * (Ct2[i] + Ct2[i1]) / 2; - if (i0) - { - mixf_stag[i][cp] *= ct[i].v_m[cp].zc; - ct[i].J_ij_sum += ct[i].v_m[cp].z * ct[i].J_ij[cp].tot_stag; - ct[i].Dz2c_stag -= ct[i].v_m[cp].z * mixf_stag[i][cp]; - } - else if (i < ilast + 1) - { - mixf[i][cp] *= ct[i].v_m[cp].zc; - current_cells[i].dif += ct[i].v_m[cp].z * ct[i].J_ij[cp].tot1; - current_cells[i].ele -= ct[i].v_m[cp].z * mixf[i][cp]; - } - } - } - } - // define element list - if (cp == 0) - dif_els_names.clear(); - if (heat_nmix && cp == comp - 1) - { - comp -= 1; - break; - } - char * temp_name = string_duplicate(ct[1].J_ij[cp].name); - const char* cptr = temp_name; - count_elts = 0; - get_elts_in_species(&cptr, 1); - free_check_null(temp_name); - for (int k = 0; k < count_elts; k++) - { - if (!strcmp(elt_list[k].elt->name, "X")) continue; - dif_els_names.insert(elt_list[k].elt->name); - } - } - count_m_s = (int) dif_els_names.size(); - sum_R = sum_Rd = 0; - for (i = ifirst; i <= ilast; i++) - { - ct[i].J_ij_count_spec = comp; - current_cells[i].R = l_tk_x2[i] / (current_cells[i].ele * F_Re3); - if (dV_dcell && !fix_current) - { - sum_R += current_cells[i].R; - if (i > 1) - sum_Rd += (current_cells[0].dif - current_cells[i].dif) * current_cells[i].R; - } - } - if (dV_dcell || fix_current) - { - if (fix_current) - { - int sign = (current_x >= 0 ? 1 : -1); - current_x = sign * fix_current * DDt / F_C_MOL; - j_0e = current_x - current_cells[ifirst].dif; - } - else - { - j_0e = (dV_dcell * count_cells - sum_Rd) / sum_R; - current_x = j_0e + current_cells[ifirst].dif; - } - } - else - { - current_x = 1e-10 / F_C_MOL; - cell_data[ifirst].potV = 0e-8; - j_0e = current_x - current_cells[ifirst].dif; - } - dVc = j_0e * current_cells[ifirst].R; - cell_data[ifirst + 1].potV = cell_data[ifirst].potV + dVc; - for (i = ifirst + 1; i <= ilast; i++) - { - dVc = current_cells[i].R * (current_x - current_cells[i].dif); - //if (((dV_dcell && (dVc * j_0e > 0)) || - // (dV_dcell > 0 && (cell_data[i].potV + dVc) > (cell_data[count_cells + 1].potV)) || - // (dV_dcell < 0 && (cell_data[i].potV + dVc) < (cell_data[count_cells + 1].potV)))) - if ((dV_dcell && (dVc * j_0e > 0)) || - ((dV_dcell > 0) && ((cell_data[i].potV + dVc) > cell_data[count_cells + 1].potV)) || - ((dV_dcell < 0) && ((cell_data[i].potV + dVc) < cell_data[count_cells + 1].potV))) - { - dVc = (cell_data[count_cells + 1].potV - cell_data[i].potV) / ((double)count_cells + 1 - (double)i); - } - cell_data[i + 1].potV = cell_data[i].potV + dVc; - } - //if (!dV_dcell || fix_current) - //{ - // dVc = current_cells[i].R * (current_x - current_cells[i].dif); - // cell_data[i + 1].potV = cell_data[i].potV + dVc; - //} + std::map>::iterator + cell_iter = cell_J_ij.find(i); + if (cell_iter == cell_J_ij.end()) + continue; + std::map::iterator s_iter = + cell_iter->second.find(sol_D[1].spec[cp].name); + s_iter->second.flux_c = ct[i].J_ij[cp].tot1; + s_iter->second.flux_t = ct[i].J_ij[cp].tot1; + } else + ct[i].J_ij[cp].tot_stag = -mixf_stag[i][cp] * grad; + if (ct[i].v_m[cp].z) { + if (i == 0) + ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i1]; + else if (i == ilast) { + if (!i0) + ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i]; + else + ct[i].v_m[cp].zc = ct[i].v_m[cp].z * Ct2[i1]; + } else + ct[i].v_m[cp].zc = ct[i].v_m[cp].z * (Ct2[i] + Ct2[i1]) / 2; + if (i0) { + mixf_stag[i][cp] *= ct[i].v_m[cp].zc; + ct[i].J_ij_sum += ct[i].v_m[cp].z * ct[i].J_ij[cp].tot_stag; + ct[i].Dz2c_stag -= ct[i].v_m[cp].z * mixf_stag[i][cp]; + } else if (i < ilast + 1) { + mixf[i][cp] *= ct[i].v_m[cp].zc; + current_cells[i].dif += ct[i].v_m[cp].z * ct[i].J_ij[cp].tot1; + current_cells[i].ele -= ct[i].v_m[cp].z * mixf[i][cp]; + } + } + } + } + // define element list + if (cp == 0) + dif_els_names.clear(); + if (heat_nmix && cp == comp - 1) { + comp -= 1; + break; + } + char *temp_name = string_duplicate(ct[1].J_ij[cp].name); + const char *cptr = temp_name; + count_elts = 0; + get_elts_in_species(&cptr, 1); + free_check_null(temp_name); + for (int k = 0; k < count_elts; k++) { + if (!strcmp(elt_list[k].elt->name, "X")) + continue; + dif_els_names.insert(elt_list[k].elt->name); + } + } + count_m_s = (int)dif_els_names.size(); + sum_R = sum_Rd = 0; + for (i = ifirst; i <= ilast; i++) { + ct[i].J_ij_count_spec = comp; + current_cells[i].R = l_tk_x2[i] / (current_cells[i].ele * F_Re3); + if (dV_dcell && !fix_current) { + sum_R += current_cells[i].R; + if (i > 1) + sum_Rd += + (current_cells[0].dif - current_cells[i].dif) * current_cells[i].R; + } + } + if (dV_dcell || fix_current) { + if (fix_current) { + int sign = (current_x >= 0 ? 1 : -1); + current_x = sign * fix_current * DDt / F_C_MOL; + j_0e = current_x - current_cells[ifirst].dif; + } else { + j_0e = (dV_dcell * count_cells - sum_Rd) / sum_R; + current_x = j_0e + current_cells[ifirst].dif; + } + } else { + current_x = 1e-10 / F_C_MOL; + cell_data[ifirst].potV = 0e-8; + j_0e = current_x - current_cells[ifirst].dif; + } + dVc = j_0e * current_cells[ifirst].R; + cell_data[ifirst + 1].potV = cell_data[ifirst].potV + dVc; + for (i = ifirst + 1; i <= ilast; i++) { + dVc = current_cells[i].R * (current_x - current_cells[i].dif); + // if (((dV_dcell && (dVc * j_0e > 0)) || + // (dV_dcell > 0 && (cell_data[i].potV + dVc) > (cell_data[count_cells + + //1].potV)) || (dV_dcell < 0 && (cell_data[i].potV + dVc) < + //(cell_data[count_cells + 1].potV)))) + if ((dV_dcell && (dVc * j_0e > 0)) || + ((dV_dcell > 0) && + ((cell_data[i].potV + dVc) > cell_data[count_cells + 1].potV)) || + ((dV_dcell < 0) && + ((cell_data[i].potV + dVc) < cell_data[count_cells + 1].potV))) { + dVc = (cell_data[count_cells + 1].potV - cell_data[i].potV) / + ((double)count_cells + 1 - (double)i); + } + cell_data[i + 1].potV = cell_data[i].potV + dVc; + } + // if (!dV_dcell || fix_current) + //{ + // dVc = current_cells[i].R * (current_x - current_cells[i].dif); + // cell_data[i + 1].potV = cell_data[i].potV + dVc; + // } - for (cp = 0; cp < comp; cp++) - { - if (!ct[ifirst].v_m[cp].z) - continue; - for (i = ifirst; i <= ilast + stagnant; i++) - { - if (i < ilast + 1) - { - dVc = (cell_data[i + 1].potV - cell_data[i].potV) * F_Re3 / l_tk_x2[i]; - ct[i].J_ij[cp].tot1 -= mixf[i][cp] * dVc; + for (cp = 0; cp < comp; cp++) { + if (!ct[ifirst].v_m[cp].z) + continue; + for (i = ifirst; i <= ilast + stagnant; i++) { + if (i < ilast + 1) { + dVc = (cell_data[i + 1].potV - cell_data[i].potV) * F_Re3 / l_tk_x2[i]; + ct[i].J_ij[cp].tot1 -= mixf[i][cp] * dVc; - std::map >::iterator - cell_iter = cell_J_ij.find(i); - std::map< std::string, class J_ij_save >::iterator - s_iter = cell_iter->second.find(sol_D[1].spec[cp].name); - s_iter->second.flux_t = ct[i].J_ij[cp].tot1; - } - if (stagnant && ct[i].Dz2c_stag) - { - ct[i].J_ij[cp].tot_stag += (mixf_stag[i][cp] * ct[i].J_ij_sum / ct[i].Dz2c_stag); - } - } - } - current_A = current_x / DDt * F_C_MOL; + std::map>::iterator + cell_iter = cell_J_ij.find(i); + std::map::iterator s_iter = + cell_iter->second.find(sol_D[1].spec[cp].name); + s_iter->second.flux_t = ct[i].J_ij[cp].tot1; + } + if (stagnant && ct[i].Dz2c_stag) { + ct[i].J_ij[cp].tot_stag += + (mixf_stag[i][cp] * ct[i].J_ij_sum / ct[i].Dz2c_stag); + } + } + } + current_A = current_x / DDt * F_C_MOL; - for (i = ifirst; i <= ilast + stagnant + (bcon_last == 2 ? 1 : 0); i++) - { - if (i <= ilast + 1) - { - // preserve the potentials... - sptr1 = Utilities::Rxn_find(Rxn_solution_map, i); - sptr1->Set_potV(cell_data[i].potV); - } - // Translate transport of the solute species into master species... - ct[i].count_m_s = count_m_s; - if (ct[i].m_s_size == 0 && ct[i].m_s != NULL) - ct[i].m_s = (class M_S *) free_check_null(ct[i].m_s); - if (ct[i].m_s == NULL) - { - ct[i].m_s = (class M_S *) PHRQ_malloc((count_m_s + 5) * sizeof(class M_S)); - ct[i].m_s_size = count_m_s + 5; - } - else if (count_m_s > ct[i].m_s_size) - { - ct[i].m_s = (class M_S *) PHRQ_realloc(ct[i].m_s, (count_m_s + 5) * sizeof(class M_S)); - ct[i].m_s_size = count_m_s + 5; - } - if (ct[i].m_s == NULL) - malloc_error(); - std::set ::iterator it = dif_els_names.begin(); - for (i1 = 0; i1 < count_m_s; i1++) - { - ct[i].m_s[i1].tot1 = ct[i].m_s[i1].tot2 = ct[i].m_s[i1].tot_stag = 0.0; - ct[i].m_s[i1].charge = 0.0; - ct[i].m_s[i1].name = (*it).c_str(); - it++; - } - fill_m_s(ct[i].J_ij, ct[i].J_ij_count_spec, i, stagnant); - } - /* - * 3. find the solutions in the column, add or subtract the moles... - */ - cxxNameDouble::iterator kit; - int if1, il1, incr; - for (cp = 0; cp < count_m_s; cp++) - { - if (!dV_dcell || dV_dcell * ct[1].m_s[cp].charge <= 0) - { - if1 = ifirst; il1 = ilast + 1; incr = 1; - } - else - { - if1 = ilast; il1 = ifirst - 1; incr = -1; - } - for (icell = if1; icell != il1; icell += incr) - { - min_mol = min_dif_M * ct[icell].kgw; - if (min_mol < 1e-13) - min_mol = 1e-13; - dum1 = dum2 = 0; - sptr1 = Utilities::Rxn_find(Rxn_solution_map, icell); - sptr2 = Utilities::Rxn_find(Rxn_solution_map, icell + 1); - if (stagnant && mixf_stag[icell][cp]) - { - i1 = (icell == 0 ? c1 + 1 : icell == c1 ? cc1 : icell + c1); - sptr_stag = Utilities::Rxn_find(Rxn_solution_map, i1); - } - else - sptr_stag = NULL; + for (i = ifirst; i <= ilast + stagnant + (bcon_last == 2 ? 1 : 0); i++) { + if (i <= ilast + 1) { + // preserve the potentials... + sptr1 = Utilities::Rxn_find(Rxn_solution_map, i); + sptr1->Set_potV(cell_data[i].potV); + } + // Translate transport of the solute species into master species... + ct[i].count_m_s = count_m_s; + if (ct[i].m_s_size == 0 && ct[i].m_s != NULL) + ct[i].m_s = (class M_S *)free_check_null(ct[i].m_s); + if (ct[i].m_s == NULL) { + ct[i].m_s = (class M_S *)PHRQ_malloc((count_m_s + 5) * sizeof(class M_S)); + ct[i].m_s_size = count_m_s + 5; + } else if (count_m_s > ct[i].m_s_size) { + ct[i].m_s = (class M_S *)PHRQ_realloc(ct[i].m_s, (count_m_s + 5) * + sizeof(class M_S)); + ct[i].m_s_size = count_m_s + 5; + } + if (ct[i].m_s == NULL) + malloc_error(); + std::set::iterator it = dif_els_names.begin(); + for (i1 = 0; i1 < count_m_s; i1++) { + ct[i].m_s[i1].tot1 = ct[i].m_s[i1].tot2 = ct[i].m_s[i1].tot_stag = 0.0; + ct[i].m_s[i1].charge = 0.0; + ct[i].m_s[i1].name = (*it).c_str(); + it++; + } + fill_m_s(ct[i].J_ij, ct[i].J_ij_count_spec, i, stagnant); + } + /* + * 3. find the solutions in the column, add or subtract the moles... + */ + cxxNameDouble::iterator kit; + int if1, il1, incr; + for (cp = 0; cp < count_m_s; cp++) { + if (!dV_dcell || dV_dcell * ct[1].m_s[cp].charge <= 0) { + if1 = ifirst; + il1 = ilast + 1; + incr = 1; + } else { + if1 = ilast; + il1 = ifirst - 1; + incr = -1; + } + for (icell = if1; icell != il1; icell += incr) { + min_mol = min_dif_M * ct[icell].kgw; + if (min_mol < 1e-13) + min_mol = 1e-13; + dum1 = dum2 = 0; + sptr1 = Utilities::Rxn_find(Rxn_solution_map, icell); + sptr2 = Utilities::Rxn_find(Rxn_solution_map, icell + 1); + if (stagnant && mixf_stag[icell][cp]) { + i1 = (icell == 0 ? c1 + 1 : icell == c1 ? cc1 : icell + c1); + sptr_stag = Utilities::Rxn_find(Rxn_solution_map, i1); + } else + sptr_stag = NULL; - //if (!cp) - //{ - // ct[icell].J_ij_sum = ct[icell + 1].J_ij_sum = 0.0; - // if (sptr_stag) - // ct[i1].J_ij_sum = 0.0; - //} + // if (!cp) + //{ + // ct[icell].J_ij_sum = ct[icell + 1].J_ij_sum = 0.0; + // if (sptr_stag) + // ct[i1].J_ij_sum = 0.0; + // } - if (!strcmp(ct[icell].m_s[cp].name, "H")) - { - dummy = ct[icell].m_s[cp].tot1; - if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) - sptr1->Set_total_h(sptr1->Get_total_h() - dummy); - if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2)) - sptr2->Set_total_h(sptr2->Get_total_h() + dummy); - if (sptr_stag) - { - dummy = ct[icell].m_s[cp].tot_stag; - if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) - sptr1->Set_total_h(sptr1->Get_total_h() - dummy); - if (icell == c) - { - // mix the boundary solution with the stagnant column end-cell - dummy += ct[icell + 1].m_s[cp].tot_stag; - if (dV_dcell || fix_current) - sptr2->Set_total_h(sptr2->Get_total_h() - ct[icell + 1].m_s[cp].tot_stag); - } - sptr_stag->Set_total_h(sptr_stag->Get_total_h() + dummy); - } - continue; - } - if (!strcmp(ct[icell].m_s[cp].name, "O")) - { - dummy = ct[icell].m_s[cp].tot1; - if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) - sptr1->Set_total_o(sptr1->Get_total_o() - dummy); - if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2)) - sptr2->Set_total_o(sptr2->Get_total_o() + dummy); - if (sptr_stag) - { - dummy = ct[icell].m_s[cp].tot_stag; - if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) - sptr1->Set_total_o(sptr1->Get_total_o() - dummy); - if (icell == c) - { - dummy += ct[icell + 1].m_s[cp].tot_stag; - if (dV_dcell || fix_current) - sptr2->Set_total_o(sptr2->Get_total_o() - ct[icell + 1].m_s[cp].tot_stag); - } - sptr_stag->Set_total_o(sptr_stag->Get_total_o() + dummy); - } - //if (cp == count_m_s - 1) // transport the charge imbalance - //{ - // sptr1->Set_cb(sptr1->Get_cb() + ct[icell].J_ij_sum); - // sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum); - // if (sptr_stag) - // sptr_stag->Set_cb(sptr_stag->Get_cb() + ct[i1].J_ij_sum); - //} - continue; - } - dum1 = sptr1->Get_totals()[ct[icell].m_s[cp].name]; - dum2 = sptr2->Get_totals()[ct[icell].m_s[cp].name]; - if (sptr_stag) - dum_stag = sptr_stag->Get_totals()[ct[icell].m_s[cp].name]; - - // check for negative moles, add moles from other redox states and the donnan layer when necessary and available... - if (dum1 - ct[icell].m_s[cp].tot1 - ct[icell].m_s[cp].tot_stag < min_mol && - (dV_dcell || fix_current || (icell > 0 && icell <= ilast))) - { - dum1 = moles_from_redox_states(sptr1, ct[icell].m_s[cp].name); - if (ct[icell].dl_s > 1e-8) - { - cxxSurface * s_ptr = Utilities::Rxn_find(Rxn_surface_map, icell); - if (s_ptr) - { - dum1 += moles_from_donnan_layer(s_ptr, ct[icell].m_s[cp].name, ct[icell].m_s[cp].tot1 + ct[icell].m_s[cp].tot_stag - dum1 + min_mol); - } - } - sptr1->Get_totals()[ct[icell].m_s[cp].name] = dum1; - if (dum1 - ct[icell].m_s[cp].tot1 - ct[icell].m_s[cp].tot_stag < min_mol) - ct[icell].m_s[cp].tot1 = dum1 - ct[icell].m_s[cp].tot_stag - min_mol; - } - // check for negative moles, in the other cell... - ct[icell].m_s[cp].tot2 = ct[icell].m_s[cp].tot1; - dum = 0; - if (icell == c && sptr_stag && ct[c1].m_s[cp].tot_stag) - dum = ct[c1].m_s[cp].tot_stag; - if (dum2 + ct[icell].m_s[cp].tot2 - dum < min_mol && - (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2))) - { - dum2 = moles_from_redox_states(sptr2, ct[icell].m_s[cp].name); - if (ct[icell + 1].dl_s > 1e-8) - { - cxxSurface * s_ptr = Utilities::Rxn_find(Rxn_surface_map, icell + 1); - if (s_ptr) - { - dum2 += moles_from_donnan_layer(s_ptr, ct[icell].m_s[cp].name, -(ct[icell].m_s[cp].tot2 + dum2 - min_mol)); - } - } - sptr2->Get_totals()[ct[icell].m_s[cp].name] = dum2; - if (dum2 + ct[icell].m_s[cp].tot2 - dum < min_mol) - ct[icell].m_s[cp].tot2 = -dum2 + min_mol + dum; - } - if (fabs(ct[icell].m_s[cp].tot2) < fabs(ct[icell].m_s[cp].tot1)) - ct[icell].m_s[cp].tot1 = ct[icell].m_s[cp].tot2; - - if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) - { - dum = ct[icell].m_s[cp].tot1; - if (stagnant) - dum += ct[icell].m_s[cp].tot_stag; - dum1 -= dum; - sptr1->Get_totals()[ct[icell].m_s[cp].name] = (dum1 > 0 ? dum1 : min_mol); - if (dum1 < 0) - { - dum += dum1 - min_mol; - if ((it1 = neg_moles.find(icell)) != neg_moles.end() - && (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != els.end()) - dum1 += it2->second; - els.clear(); - els.insert(std::make_pair(ct[icell].m_s[cp].name, dum1)); - neg_moles.erase(icell); - neg_moles.insert(std::make_pair(icell, els)); - } - //ct[icell].J_ij_sum -= dum * ct[icell].m_s[cp].charge; - } - - if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || (icell == ilast && bcon_last == 2)) - { - dum = ct[icell].m_s[cp].tot1; - if (stagnant && icell == c && (dV_dcell || fix_current)) - dum -= ct[c1].m_s[cp].tot_stag; - dum2 += dum; - sptr2->Get_totals()[ct[icell].m_s[cp].name] = (dum2 > 0 ? dum2 : min_mol); - if (dum2 < 0) - { - dum -= dum2 - min_mol; - if ((it1 = neg_moles.find(icell + 1)) != neg_moles.end() - && (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != els.end()) - dum2 += it2->second; - els.clear(); - els.insert(std::make_pair(ct[icell].m_s[cp].name, dum2)); - neg_moles.erase(icell + 1); - neg_moles.insert(std::make_pair(icell + 1, els)); - } - //ct[icell + 1].J_ij_sum += dum * ct[icell].m_s[cp].charge; - } - - if (sptr_stag) - { - dum = ct[icell].m_s[cp].tot_stag; - if (icell == c) - dum += ct[c1].m_s[cp].tot_stag; - if (dum_stag + dum < 0) - { - dum_stag = moles_from_redox_states(sptr_stag, ct[icell].m_s[cp].name); - if (ct[i1].dl_s) - { - cxxSurface * s_ptr = Utilities::Rxn_find(Rxn_surface_map, i1); - if (s_ptr) - { - dum_stag += moles_from_donnan_layer(s_ptr, ct[icell].m_s[cp].name, -(dum + dum_stag - min_mol)); - } - sptr_stag->Get_totals()[ct[icell].m_s[cp].name] = dum_stag; - } - } - dum_stag += dum; - sptr_stag->Get_totals()[ct[icell].m_s[cp].name] = (dum_stag > 0 ? dum_stag : min_mol); - if (dum_stag < 0) - { - dum -= dum_stag - min_mol; - if ((it1 = neg_moles.find(i1)) != neg_moles.end() - && (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != els.end()) - dum_stag += it2->second; - els.clear(); - els.insert(std::make_pair(ct[icell].m_s[cp].name, dum_stag)); - neg_moles.erase(i1); - neg_moles.insert(std::make_pair(i1, els)); - } - //ct[i1].J_ij_sum += dum * ct[icell].m_s[cp].charge; - } - - // reduce oscillations in the column-boundary cells, but not for H and O, and current_A is not adjusted... - if ((dV_dcell/* || fix_current*/) && icell == il1 - incr && dV_dcell * ct[0].m_s[cp].charge < 0 && strcmp(ct[0].m_s[cp].name, "H") && strcmp(ct[0].m_s[cp].name, "O") && c > 3 && mixrun > 1) - { - dummy = Utilities::Rxn_find(Rxn_solution_map, 0)->Get_totals()[ct[0].m_s[cp].name] / ct[0].kgw * (1 - ct[0].dl_s); - if (dummy > 1e-6) - { - sptr1 = Utilities::Rxn_find(Rxn_solution_map, 1); - sptr2 = Utilities::Rxn_find(Rxn_solution_map, 2); - dum1 = sptr1->Get_totals()[ct[0].m_s[cp].name] / ct[1].kgw * (1 - ct[1].dl_s) - dummy; - dum2 = sptr2->Get_totals()[ct[0].m_s[cp].name] / ct[2].kgw * (1 - ct[2].dl_s) - dummy; - if (dum1 / dum2 < 0 || dum1 / dum2 > 1) - { - dum = cell_data[1].mid_cell_x / cell_data[2].mid_cell_x; - //ct[1].J_ij_sum -= sptr1->Get_totals()[ct[0].m_s[cp].name] * ct[1].m_s[cp].charge; - dum1 = (dummy + dum * dum2) * ct[1].kgw / (1 - ct[1].dl_s); - sptr1->Get_totals()[ct[0].m_s[cp].name] = dum1; - //ct[1].J_ij_sum += dum1 * ct[1].m_s[cp].charge; - } - } - dummy = Utilities::Rxn_find(Rxn_solution_map, c1)->Get_totals()[ct[0].m_s[cp].name] / ct[c1].kgw * (1 - ct[c1].dl_s); - if (dummy > 1e-6) - { - sptr1 = Utilities::Rxn_find(Rxn_solution_map, c); - sptr2 = Utilities::Rxn_find(Rxn_solution_map, c_1); - dum1 = sptr1->Get_totals()[ct[0].m_s[cp].name] / ct[c].kgw * (1 - ct[c].dl_s) - dummy; - dum2 = sptr2->Get_totals()[ct[0].m_s[cp].name] / ct[c_1].kgw * (1 - ct[c_1].dl_s) - dummy; - if (dum1 / dum2 < 0 || dum1 / dum2 > 1) - { - dum = (cell_data[c].mid_cell_x - cell_data[c_1].mid_cell_x) / - (cell_data[c1].mid_cell_x - cell_data[c_1].mid_cell_x); - //ct[c].J_ij_sum -= sptr1->Get_totals()[ct[0].m_s[cp].name] * ct[c].m_s[cp].charge; - dum1 = (dummy + (1 - dum) * dum2) * ct[c].kgw / (1 - ct[c].dl_s); - sptr1->Get_totals()[ct[0].m_s[cp].name] = dum1; - //ct[c].J_ij_sum += dum1 * ct[c].m_s[cp].charge; - } - } - } -//if (cp == count_m_s - 1) - //{ - // sptr1->Set_cb(sptr1->Get_cb() + ct[icell].J_ij_sum); - // sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum); - // if (sptr_stag) - // sptr_stag->Set_cb(sptr_stag->Get_cb() + ct[i1].J_ij_sum); - //} - } - } - return; + if (!strcmp(ct[icell].m_s[cp].name, "H")) { + dummy = ct[icell].m_s[cp].tot1; + if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) + sptr1->Set_total_h(sptr1->Get_total_h() - dummy); + if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || + (icell == ilast && bcon_last == 2)) + sptr2->Set_total_h(sptr2->Get_total_h() + dummy); + if (sptr_stag) { + dummy = ct[icell].m_s[cp].tot_stag; + if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) + sptr1->Set_total_h(sptr1->Get_total_h() - dummy); + if (icell == c) { + // mix the boundary solution with the stagnant column end-cell + dummy += ct[icell + 1].m_s[cp].tot_stag; + if (dV_dcell || fix_current) + sptr2->Set_total_h(sptr2->Get_total_h() - + ct[icell + 1].m_s[cp].tot_stag); + } + sptr_stag->Set_total_h(sptr_stag->Get_total_h() + dummy); + } + continue; + } + if (!strcmp(ct[icell].m_s[cp].name, "O")) { + dummy = ct[icell].m_s[cp].tot1; + if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) + sptr1->Set_total_o(sptr1->Get_total_o() - dummy); + if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || + (icell == ilast && bcon_last == 2)) + sptr2->Set_total_o(sptr2->Get_total_o() + dummy); + if (sptr_stag) { + dummy = ct[icell].m_s[cp].tot_stag; + if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) + sptr1->Set_total_o(sptr1->Get_total_o() - dummy); + if (icell == c) { + dummy += ct[icell + 1].m_s[cp].tot_stag; + if (dV_dcell || fix_current) + sptr2->Set_total_o(sptr2->Get_total_o() - + ct[icell + 1].m_s[cp].tot_stag); + } + sptr_stag->Set_total_o(sptr_stag->Get_total_o() + dummy); + } + // if (cp == count_m_s - 1) // transport the charge imbalance + //{ + // sptr1->Set_cb(sptr1->Get_cb() + ct[icell].J_ij_sum); + // sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum); + // if (sptr_stag) + // sptr_stag->Set_cb(sptr_stag->Get_cb() + + //ct[i1].J_ij_sum); + // } + continue; + } + dum1 = sptr1->Get_totals()[ct[icell].m_s[cp].name]; + dum2 = sptr2->Get_totals()[ct[icell].m_s[cp].name]; + if (sptr_stag) + dum_stag = sptr_stag->Get_totals()[ct[icell].m_s[cp].name]; + + // check for negative moles, add moles from other redox states and the + // donnan layer when necessary and available... + if (dum1 - ct[icell].m_s[cp].tot1 - ct[icell].m_s[cp].tot_stag < + min_mol && + (dV_dcell || fix_current || (icell > 0 && icell <= ilast))) { + dum1 = moles_from_redox_states(sptr1, ct[icell].m_s[cp].name); + if (ct[icell].dl_s > 1e-8) { + cxxSurface *s_ptr = Utilities::Rxn_find(Rxn_surface_map, icell); + if (s_ptr) { + dum1 += moles_from_donnan_layer(s_ptr, ct[icell].m_s[cp].name, + ct[icell].m_s[cp].tot1 + + ct[icell].m_s[cp].tot_stag - + dum1 + min_mol); + } + } + sptr1->Get_totals()[ct[icell].m_s[cp].name] = dum1; + if (dum1 - ct[icell].m_s[cp].tot1 - ct[icell].m_s[cp].tot_stag < + min_mol) + ct[icell].m_s[cp].tot1 = dum1 - ct[icell].m_s[cp].tot_stag - min_mol; + } + // check for negative moles, in the other cell... + ct[icell].m_s[cp].tot2 = ct[icell].m_s[cp].tot1; + dum = 0; + if (icell == c && sptr_stag && ct[c1].m_s[cp].tot_stag) + dum = ct[c1].m_s[cp].tot_stag; + if (dum2 + ct[icell].m_s[cp].tot2 - dum < min_mol && + (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || + (icell == ilast && bcon_last == 2))) { + dum2 = moles_from_redox_states(sptr2, ct[icell].m_s[cp].name); + if (ct[icell + 1].dl_s > 1e-8) { + cxxSurface *s_ptr = Utilities::Rxn_find(Rxn_surface_map, icell + 1); + if (s_ptr) { + dum2 += moles_from_donnan_layer( + s_ptr, ct[icell].m_s[cp].name, + -(ct[icell].m_s[cp].tot2 + dum2 - min_mol)); + } + } + sptr2->Get_totals()[ct[icell].m_s[cp].name] = dum2; + if (dum2 + ct[icell].m_s[cp].tot2 - dum < min_mol) + ct[icell].m_s[cp].tot2 = -dum2 + min_mol + dum; + } + if (fabs(ct[icell].m_s[cp].tot2) < fabs(ct[icell].m_s[cp].tot1)) + ct[icell].m_s[cp].tot1 = ct[icell].m_s[cp].tot2; + + if (dV_dcell || fix_current || (icell > 0 && icell <= ilast)) { + dum = ct[icell].m_s[cp].tot1; + if (stagnant) + dum += ct[icell].m_s[cp].tot_stag; + dum1 -= dum; + sptr1->Get_totals()[ct[icell].m_s[cp].name] = + (dum1 > 0 ? dum1 : min_mol); + if (dum1 < 0) { + dum += dum1 - min_mol; + if ((it1 = neg_moles.find(icell)) != neg_moles.end() && + (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != + els.end()) + dum1 += it2->second; + els.clear(); + els.insert(std::make_pair(ct[icell].m_s[cp].name, dum1)); + neg_moles.erase(icell); + neg_moles.insert(std::make_pair(icell, els)); + } + // ct[icell].J_ij_sum -= dum * ct[icell].m_s[cp].charge; + } + + if (dV_dcell || fix_current || (icell >= 0 && icell < ilast) || + (icell == ilast && bcon_last == 2)) { + dum = ct[icell].m_s[cp].tot1; + if (stagnant && icell == c && (dV_dcell || fix_current)) + dum -= ct[c1].m_s[cp].tot_stag; + dum2 += dum; + sptr2->Get_totals()[ct[icell].m_s[cp].name] = + (dum2 > 0 ? dum2 : min_mol); + if (dum2 < 0) { + dum -= dum2 - min_mol; + if ((it1 = neg_moles.find(icell + 1)) != neg_moles.end() && + (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != + els.end()) + dum2 += it2->second; + els.clear(); + els.insert(std::make_pair(ct[icell].m_s[cp].name, dum2)); + neg_moles.erase(icell + 1); + neg_moles.insert(std::make_pair(icell + 1, els)); + } + // ct[icell + 1].J_ij_sum += dum * ct[icell].m_s[cp].charge; + } + + if (sptr_stag) { + dum = ct[icell].m_s[cp].tot_stag; + if (icell == c) + dum += ct[c1].m_s[cp].tot_stag; + if (dum_stag + dum < 0) { + dum_stag = moles_from_redox_states(sptr_stag, ct[icell].m_s[cp].name); + if (ct[i1].dl_s) { + cxxSurface *s_ptr = Utilities::Rxn_find(Rxn_surface_map, i1); + if (s_ptr) { + dum_stag += moles_from_donnan_layer(s_ptr, ct[icell].m_s[cp].name, + -(dum + dum_stag - min_mol)); + } + sptr_stag->Get_totals()[ct[icell].m_s[cp].name] = dum_stag; + } + } + dum_stag += dum; + sptr_stag->Get_totals()[ct[icell].m_s[cp].name] = + (dum_stag > 0 ? dum_stag : min_mol); + if (dum_stag < 0) { + dum -= dum_stag - min_mol; + if ((it1 = neg_moles.find(i1)) != neg_moles.end() && + (it2 = (els = it1->second).find(ct[icell].m_s[cp].name)) != + els.end()) + dum_stag += it2->second; + els.clear(); + els.insert(std::make_pair(ct[icell].m_s[cp].name, dum_stag)); + neg_moles.erase(i1); + neg_moles.insert(std::make_pair(i1, els)); + } + // ct[i1].J_ij_sum += dum * ct[icell].m_s[cp].charge; + } + + // reduce oscillations in the column-boundary cells, but not for H and O, + // and current_A is not adjusted... + if ((dV_dcell /* || fix_current*/) && icell == il1 - incr && + dV_dcell * ct[0].m_s[cp].charge < 0 && + strcmp(ct[0].m_s[cp].name, "H") && strcmp(ct[0].m_s[cp].name, "O") && + c > 3 && mixrun > 1) { + dummy = Utilities::Rxn_find(Rxn_solution_map, 0) + ->Get_totals()[ct[0].m_s[cp].name] / + ct[0].kgw * (1 - ct[0].dl_s); + if (dummy > 1e-6) { + sptr1 = Utilities::Rxn_find(Rxn_solution_map, 1); + sptr2 = Utilities::Rxn_find(Rxn_solution_map, 2); + dum1 = sptr1->Get_totals()[ct[0].m_s[cp].name] / ct[1].kgw * + (1 - ct[1].dl_s) - + dummy; + dum2 = sptr2->Get_totals()[ct[0].m_s[cp].name] / ct[2].kgw * + (1 - ct[2].dl_s) - + dummy; + if (dum1 / dum2 < 0 || dum1 / dum2 > 1) { + dum = cell_data[1].mid_cell_x / cell_data[2].mid_cell_x; + // ct[1].J_ij_sum -= sptr1->Get_totals()[ct[0].m_s[cp].name] * + // ct[1].m_s[cp].charge; + dum1 = (dummy + dum * dum2) * ct[1].kgw / (1 - ct[1].dl_s); + sptr1->Get_totals()[ct[0].m_s[cp].name] = dum1; + // ct[1].J_ij_sum += dum1 * ct[1].m_s[cp].charge; + } + } + dummy = Utilities::Rxn_find(Rxn_solution_map, c1) + ->Get_totals()[ct[0].m_s[cp].name] / + ct[c1].kgw * (1 - ct[c1].dl_s); + if (dummy > 1e-6) { + sptr1 = Utilities::Rxn_find(Rxn_solution_map, c); + sptr2 = Utilities::Rxn_find(Rxn_solution_map, c_1); + dum1 = sptr1->Get_totals()[ct[0].m_s[cp].name] / ct[c].kgw * + (1 - ct[c].dl_s) - + dummy; + dum2 = sptr2->Get_totals()[ct[0].m_s[cp].name] / ct[c_1].kgw * + (1 - ct[c_1].dl_s) - + dummy; + if (dum1 / dum2 < 0 || dum1 / dum2 > 1) { + dum = (cell_data[c].mid_cell_x - cell_data[c_1].mid_cell_x) / + (cell_data[c1].mid_cell_x - cell_data[c_1].mid_cell_x); + // ct[c].J_ij_sum -= sptr1->Get_totals()[ct[0].m_s[cp].name] * + // ct[c].m_s[cp].charge; + dum1 = (dummy + (1 - dum) * dum2) * ct[c].kgw / (1 - ct[c].dl_s); + sptr1->Get_totals()[ct[0].m_s[cp].name] = dum1; + // ct[c].J_ij_sum += dum1 * ct[c].m_s[cp].charge; + } + } + } + // if (cp == count_m_s - 1) + //{ + // sptr1->Set_cb(sptr1->Get_cb() + ct[icell].J_ij_sum); + // sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum); + // if (sptr_stag) + // sptr_stag->Set_cb(sptr_stag->Get_cb() + + //ct[i1].J_ij_sum); + // } + } + } + return; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -moles_from_redox_states(cxxSolution *sptr, const char *name) +LDBLE Phreeqc::moles_from_redox_states(cxxSolution *sptr, const char *name) /* ---------------------------------------------------------------------- */ { - int length, length2; - cxxNameDouble::iterator kit; - LDBLE dum = 0; + int length, length2; + cxxNameDouble::iterator kit; + LDBLE dum = 0; - length = (int)strlen(name); - for (kit = sptr->Get_totals().begin(); kit != sptr->Get_totals().end(); kit++) - { - length2 = (int)(size_t)strcspn(kit->first.c_str(), "("); - if (length == length2 && !strncmp(name, kit->first.c_str(), length2)) - { - dum += kit->second; kit->second = 0; - } - } - return(dum); + length = (int)strlen(name); + for (kit = sptr->Get_totals().begin(); kit != sptr->Get_totals().end(); + kit++) { + length2 = (int)(size_t)strcspn(kit->first.c_str(), "("); + if (length == length2 && !strncmp(name, kit->first.c_str(), length2)) { + dum += kit->second; + kit->second = 0; + } + } + return (dum); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -add_MCD_moles(LDBLE moles, LDBLE min_mol, int i, cxxSolution *sptr, const char *name) +LDBLE Phreeqc::add_MCD_moles(LDBLE moles, LDBLE min_mol, int i, + cxxSolution *sptr, const char *name) /* ---------------------------------------------------------------------- */ { - cxxNameDouble::iterator kit; - std::map > ::iterator it1; - std::map ::iterator it2; - LDBLE dum = sptr->Get_totals()[name]; + cxxNameDouble::iterator kit; + std::map>::iterator it1; + std::map::iterator it2; + LDBLE dum = sptr->Get_totals()[name]; - if (!dum) - dum = moles_from_redox_states(sptr, name); - if ((it1 = neg_moles.find(i)) != neg_moles.end() - && (it2 = (els = it1->second).find(name)) != els.end()) - { - dum += it2->second; - neg_moles.erase(it1); - els.erase(it2); - neg_moles.insert(std::make_pair(i, els)); - } - dum += moles; - if (dum < -min_mol) - { - if (ct[i].dl_s) - { - cxxSurface *su_ptr = Utilities::Rxn_find(Rxn_surface_map, i); - if (su_ptr != NULL) - dum += moles_from_donnan_layer(su_ptr, name, -dum + min_mol); - } - } - sptr->Get_totals()[name] = (dum > 0 ? dum : 0e-16); - if (dum < -min_mol) - { - els.insert(std::make_pair(name, dum)); - if ((it1 = neg_moles.find(i)) != neg_moles.end()) - neg_moles.erase(it1); - neg_moles.insert(std::make_pair(i, els)); - } - return(dum); + if (!dum) + dum = moles_from_redox_states(sptr, name); + if ((it1 = neg_moles.find(i)) != neg_moles.end() && + (it2 = (els = it1->second).find(name)) != els.end()) { + dum += it2->second; + neg_moles.erase(it1); + els.erase(it2); + neg_moles.insert(std::make_pair(i, els)); + } + dum += moles; + if (dum < -min_mol) { + if (ct[i].dl_s) { + cxxSurface *su_ptr = Utilities::Rxn_find(Rxn_surface_map, i); + if (su_ptr != NULL) + dum += moles_from_donnan_layer(su_ptr, name, -dum + min_mol); + } + } + sptr->Get_totals()[name] = (dum > 0 ? dum : 0e-16); + if (dum < -min_mol) { + els.insert(std::make_pair(name, dum)); + if ((it1 = neg_moles.find(i)) != neg_moles.end()) + neg_moles.erase(it1); + neg_moles.insert(std::make_pair(i, els)); + } + return (dum); } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -moles_from_donnan_layer(cxxSurface *sptr, const char *name, LDBLE moles_needed) +LDBLE Phreeqc::moles_from_donnan_layer(cxxSurface *sptr, const char *name, + LDBLE moles_needed) /* ---------------------------------------------------------------------- */ { - cxxNameDouble::iterator kit; - LDBLE dum = 0; - cxxSurfaceCharge * charge_ptr = NULL; + cxxNameDouble::iterator kit; + LDBLE dum = 0; + cxxSurfaceCharge *charge_ptr = NULL; - for (size_t j = 0; j < sptr->Get_surface_charges().size(); j++) - { - if (sptr->Get_dl_type() == cxxSurface::DONNAN_DL) - { - charge_ptr = &(sptr->Get_surface_charges()[j]); - for (kit = charge_ptr->Get_diffuse_layer_totals().begin(); kit != charge_ptr->Get_diffuse_layer_totals().end(); kit++) - { - if (strcmp(kit->first.c_str(), "H") == 0 || strcmp(kit->first.c_str(), "O") == 0) - continue; - if (strcmp(kit->first.c_str(), name) == 0) - { - if (kit->second > moles_needed) - { - dum += moles_needed; kit->second -= moles_needed; - } - else - { - dum += kit->second; kit->second = 0; - } - } - } - } - } - return(dum); + for (size_t j = 0; j < sptr->Get_surface_charges().size(); j++) { + if (sptr->Get_dl_type() == cxxSurface::DONNAN_DL) { + charge_ptr = &(sptr->Get_surface_charges()[j]); + for (kit = charge_ptr->Get_diffuse_layer_totals().begin(); + kit != charge_ptr->Get_diffuse_layer_totals().end(); kit++) { + if (strcmp(kit->first.c_str(), "H") == 0 || + strcmp(kit->first.c_str(), "O") == 0) + continue; + if (strcmp(kit->first.c_str(), name) == 0) { + if (kit->second > moles_needed) { + dum += moles_needed; + kit->second -= moles_needed; + } else { + dum += kit->second; + kit->second = 0; + } + } + } + } + } + return (dum); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -multi_D(LDBLE DDt, int mobile_cell, int stagnant) +int Phreeqc::multi_D(LDBLE DDt, int mobile_cell, int stagnant) /* ---------------------------------------------------------------------- */ { - /* - * 1. determine mole transfer (mol/s) of solute species for the interface between 2 cells. - * 2. sum up as mole transfer of master_species - * 3. add moles of master_species to the 2 cells - * NOTE. Define the water content of stagnant cells relative to the - * mobile cell (with, for example, 1 kg water) - * Define properties of each interface only 1 time with MIX. - * If an electrical field is applied (dV_dcell != 0), the currents j_i = current_cells[i].ele + dif (C * s) - are calculated for all cells. Then the ele part from cell 0 -> 1 is calculated: - current_x = (j_0d + j_0e) = j_0 = j_1 = ... = j_i - j_0e * (R0 + R1 + ...) + (j_0d - j_1d) * R1 + ... + (j_0d - j_id) * Ri = Vtot - or - j_0e * Sum_R + Sum_Rd = Vtot. - Ri = dV_dcell / j_ie, the relative cell resistance. - Solve j_0e, find (V1 - V0) = j_0e * R0. j_1e = current_x - j_1d, find (V2 - V1) = j_1e * R1, etc. - */ - int icell, jcell, i, l, n, length, length2, il_calcs; - int i1, loop_f_c; - int first_c, last_c, last_c2 = 0; - char token[MAX_LENGTH]; - LDBLE mixf, temp; - LDBLE dVtemp = 0.0; - if (dV_dcell && stagnant) - { - dVtemp = dV_dcell; - dV_dcell = 0; - } - cell_J_ij.clear(); - icell = jcell = -1; - first_c = last_c = -1; - il_calcs = -1; + /* + * 1. determine mole transfer (mol/s) of solute species for the interface + between 2 cells. + * 2. sum up as mole transfer of master_species + * 3. add moles of master_species to the 2 cells + * NOTE. Define the water content of stagnant cells relative to the + * mobile cell (with, for example, 1 kg water) + * Define properties of each interface only 1 time with MIX. + * If an electrical field is applied (dV_dcell != 0), the currents j_i = + current_cells[i].ele + dif (C * s) are calculated for all cells. Then the ele + part from cell 0 -> 1 is calculated: current_x = (j_0d + j_0e) = j_0 = j_1 = + ... = j_i j_0e * (R0 + R1 + ...) + (j_0d - j_1d) * R1 + ... + (j_0d - j_id) * + Ri = Vtot or j_0e * Sum_R + Sum_Rd = Vtot. Ri = dV_dcell / j_ie, the relative + cell resistance. Solve j_0e, find (V1 - V0) = j_0e * R0. j_1e = current_x - + j_1d, find (V2 - V1) = j_1e * R1, etc. + */ + int icell, jcell, i, l, n, length, length2, il_calcs; + int i1, loop_f_c; + int first_c, last_c, last_c2 = 0; + char token[MAX_LENGTH]; + LDBLE mixf, temp; + LDBLE dVtemp = 0.0; + if (dV_dcell && stagnant) { + dVtemp = dV_dcell; + dV_dcell = 0; + } + cell_J_ij.clear(); + icell = jcell = -1; + first_c = last_c = -1; + il_calcs = -1; - current_x = sum_R = sum_Rd = 0.0; - if (dV_dcell) - find_current = loop_f_c = 1; // calculate J_ij once for all cells, loop to dV_dcell2. - else - find_current = loop_f_c = 0; + current_x = sum_R = sum_Rd = 0.0; + if (dV_dcell) + find_current = loop_f_c = + 1; // calculate J_ij once for all cells, loop to dV_dcell2. + else + find_current = loop_f_c = 0; - for (int f_c = 0; f_c <= loop_f_c; f_c++) - { - for (n = 0; n <= (stagnant ? stag_data.count_stag : 0); n++) // allow for stagnant cell mixing with higher cells in the layer - { - icell = mobile_cell + 1 + n * count_cells; - if (stagnant) - { - if (n == 0) - icell -= 1; - else if (mobile_cell == 0 || mobile_cell == count_cells + 1) - continue; - /* - * find the mix ptr for icell and go along the cells that mix with it - */ - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, icell)); - if (use.Get_mix_ptr() == NULL) - { - if (first_c < 0) - first_c = icell; - if (last_c2 < icell) - last_c2 = icell; - continue; - } - first_c = 0; - last_c = (int) (use.Get_mix_ptr()->Get_mixComps().size() - 1); - } - else - { /* regular column... */ - if (bcon_first == 1) - first_c = 0; - else - first_c = 1; - if (bcon_last == 1) - last_c = count_cells; - else - last_c = count_cells - 1; - last_c2 = (dV_dcell ? count_cells + 1: count_cells); - } + for (int f_c = 0; f_c <= loop_f_c; f_c++) { + for (n = 0; n <= (stagnant ? stag_data.count_stag : 0); + n++) // allow for stagnant cell mixing with higher cells in the layer + { + icell = mobile_cell + 1 + n * count_cells; + if (stagnant) { + if (n == 0) + icell -= 1; + else if (mobile_cell == 0 || mobile_cell == count_cells + 1) + continue; + /* + * find the mix ptr for icell and go along the cells that mix with it + */ + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, icell)); + if (use.Get_mix_ptr() == NULL) { + if (first_c < 0) + first_c = icell; + if (last_c2 < icell) + last_c2 = icell; + continue; + } + first_c = 0; + last_c = (int)(use.Get_mix_ptr()->Get_mixComps().size() - 1); + } else { /* regular column... */ + if (bcon_first == 1) + first_c = 0; + else + first_c = 1; + if (bcon_last == 1) + last_c = count_cells; + else + last_c = count_cells - 1; + last_c2 = (dV_dcell ? count_cells + 1 : count_cells); + } - for (i = first_c; i <= last_c; i++) - { - if (stagnant) - { - std::vector n_solution; - std::vector fraction; - (use.Get_mix_ptr())->Vectorize(n_solution, fraction); - jcell = n_solution[i]; - if (jcell <= icell) - continue; - if (jcell >= all_cells || jcell < 0) - { - error_string = sformatf( - "Multi_D asked for diffusion from cell %d to %d, %d is beyond the number of cells", icell, jcell, jcell); - error_msg(error_string, CONTINUE); - } - if (jcell > last_c2) - last_c2 = jcell; - mixf = (nmix ? fraction[i] / nmix : fraction[i]); - } - else - { /* regular column... */ - icell = i; - jcell = i + 1; - mixf = 1.0; - } - if (dV_dcell) - { - tk_x2 = (sol_D[icell].tk_x + sol_D[jcell].tk_x) / 2; - } - /* - * 1. obtain J_ij... - */ - il_calcs = (int) find_J(icell, jcell, mixf, DDt, stagnant); + for (i = first_c; i <= last_c; i++) { + if (stagnant) { + std::vector n_solution; + std::vector fraction; + (use.Get_mix_ptr())->Vectorize(n_solution, fraction); + jcell = n_solution[i]; + if (jcell <= icell) + continue; + if (jcell >= all_cells || jcell < 0) { + error_string = sformatf("Multi_D asked for diffusion from cell %d " + "to %d, %d is beyond the number of cells", + icell, jcell, jcell); + error_msg(error_string, CONTINUE); + } + if (jcell > last_c2) + last_c2 = jcell; + mixf = (nmix ? fraction[i] / nmix : fraction[i]); + } else { /* regular column... */ + icell = i; + jcell = i + 1; + mixf = 1.0; + } + if (dV_dcell) { + tk_x2 = (sol_D[icell].tk_x + sol_D[jcell].tk_x) / 2; + } + /* + * 1. obtain J_ij... + */ + il_calcs = (int)find_J(icell, jcell, mixf, DDt, stagnant); - if (find_current) - { - if (i < last_c) - continue; - else - { - LDBLE dVc, j_0e; - // distribute dV_dcell according to relative resistance, calculate current_x if not fixed - j_0e = (dV_dcell * count_cells - sum_Rd) / sum_R; - current_x = j_0e + current_cells[0].dif; - if (fix_current) - { - int sign = (current_x >= 0 ? 1 : -1); - current_x = sign * fix_current / F_C_MOL; - j_0e = current_x - current_cells[0].dif; - } - dVc = j_0e * current_cells[0].R; - cell_data[1].potV = cell_data[0].potV + dVc; - for (i1 = 1; i1 < count_cells; i1++) - { - dVc = current_cells[i1].R * (current_x - current_cells[i1].dif); - cell_data[i1 + 1].potV = cell_data[i1].potV + dVc; - } - if (fix_current) - { - dVc = current_cells[i1].R * (current_x - current_cells[i1].dif); - cell_data[i1 + 1].potV = cell_data[i1].potV + dVc; - } - find_current = 0; - continue; - } - } - if (!ct[icell].J_ij_count_spec) - continue; + if (find_current) { + if (i < last_c) + continue; + else { + LDBLE dVc, j_0e; + // distribute dV_dcell according to relative resistance, calculate + // current_x if not fixed + j_0e = (dV_dcell * count_cells - sum_Rd) / sum_R; + current_x = j_0e + current_cells[0].dif; + if (fix_current) { + int sign = (current_x >= 0 ? 1 : -1); + current_x = sign * fix_current / F_C_MOL; + j_0e = current_x - current_cells[0].dif; + } + dVc = j_0e * current_cells[0].R; + cell_data[1].potV = cell_data[0].potV + dVc; + for (i1 = 1; i1 < count_cells; i1++) { + dVc = current_cells[i1].R * (current_x - current_cells[i1].dif); + cell_data[i1 + 1].potV = cell_data[i1].potV + dVc; + } + if (fix_current) { + dVc = current_cells[i1].R * (current_x - current_cells[i1].dif); + cell_data[i1 + 1].potV = cell_data[i1].potV + dVc; + } + find_current = 0; + continue; + } + } + if (!ct[icell].J_ij_count_spec) + continue; - /* - * 2. sum up the primary or secondary master_species - */ - if (!il_calcs) - { - tot1_h = tot1_o = tot2_h = tot2_o = 0.0; - m_s = (class M_S *) free_check_null(m_s); - count_m_s = (ct[icell].J_ij_count_spec < count_moles_added ? - ct[icell].J_ij_count_spec : count_moles_added); - m_s = (class M_S *) PHRQ_malloc((size_t) count_m_s * - sizeof(class M_S)); - if (m_s == NULL) - malloc_error(); - for (i1 = 0; i1 < count_m_s; i1++) - { - m_s[i1].name = NULL; - m_s[i1].tot1 = 0; - m_s[i1].tot2 = 0; - } - count_m_s = 0; - } - fill_m_s(ct[icell].J_ij, ct[icell].J_ij_count_spec, icell, stagnant); + /* + * 2. sum up the primary or secondary master_species + */ + if (!il_calcs) { + tot1_h = tot1_o = tot2_h = tot2_o = 0.0; + m_s = (class M_S *)free_check_null(m_s); + count_m_s = (ct[icell].J_ij_count_spec < count_moles_added + ? ct[icell].J_ij_count_spec + : count_moles_added); + m_s = (class M_S *)PHRQ_malloc((size_t)count_m_s * sizeof(class M_S)); + if (m_s == NULL) + malloc_error(); + for (i1 = 0; i1 < count_m_s; i1++) { + m_s[i1].name = NULL; + m_s[i1].tot1 = 0; + m_s[i1].tot2 = 0; + } + count_m_s = 0; + } + fill_m_s(ct[icell].J_ij, ct[icell].J_ij_count_spec, icell, stagnant); - /* - * 3. find the solutions, add or subtract the moles... - */ - if (dV_dcell || (icell != 0 && icell != count_cells + 1)) - { - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, icell)); - use.Get_solution_ptr()->Set_total_h(use.Get_solution_ptr()->Get_total_h() - tot1_h); - use.Get_solution_ptr()->Set_total_o(use.Get_solution_ptr()->Get_total_o() - tot1_o); - if (dV_dcell && (icell > 0 || fix_current)) - { - use.Get_solution_ptr()->Set_potV(cell_data[icell].potV); - } - for (l = 0; l < count_m_s; l++) - { - length = (int) strlen(m_s[l].name); - cxxNameDouble::iterator it; - for (it = use.Get_solution_ptr()->Get_totals().begin(); - it != use.Get_solution_ptr()->Get_totals().end(); it++) - { - length2 = - (int) (size_t) strcspn(it->first.c_str(), "("); - if (strncmp(m_s[l].name, it->first.c_str(), length) == 0 && length == length2) - { - it->second -= m_s[l].tot1; - break; - } - } - if (it == use.Get_solution_ptr()->Get_totals().end()) - { - use.Get_solution_ptr()->Get_totals()[m_s[l].name] = -m_s[l].tot1; - } - } - } - if (dV_dcell || jcell != count_cells + 1) - { - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, jcell)); - dummy = use.Get_solution_ptr()->Get_total_h(); - use.Get_solution_ptr()->Set_total_h(dummy + tot2_h); - dummy = use.Get_solution_ptr()->Get_total_o(); - use.Get_solution_ptr()->Set_total_o(dummy + tot2_o); - if (icell == count_cells && fix_current && !stagnant) - { - use.Get_solution_ptr()->Set_potV(cell_data[jcell].potV); - } - for (l = 0; l < count_m_s; l++) - { - length = (int) strlen(m_s[l].name); - cxxNameDouble::iterator it; - for (it = use.Get_solution_ptr()->Get_totals().begin(); - it != use.Get_solution_ptr()->Get_totals().end(); it++) - { - length2 = (int) (size_t) strcspn(it->first.c_str(), "("); - if (strncmp(m_s[l].name, it->first.c_str(), length) == 0 && length == length2) - { - it->second += m_s[l].tot2; - break; - } - } - if (it == use.Get_solution_ptr()->Get_totals().end()) - { - use.Get_solution_ptr()->Get_totals()[m_s[l].name] = m_s[l].tot2; - } - } - } - } - } - } - // check for negative conc's... - //if (stagnant) - // first_c = mobile_cell; // allow for stagnant cell mixing with boundary cell 0 - for (i = first_c; i <= last_c2; i++) - { - //if (stagnant && i > first_c && i <= count_cells + first_c) - // continue; + /* + * 3. find the solutions, add or subtract the moles... + */ + if (dV_dcell || (icell != 0 && icell != count_cells + 1)) { + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, icell)); + use.Get_solution_ptr()->Set_total_h( + use.Get_solution_ptr()->Get_total_h() - tot1_h); + use.Get_solution_ptr()->Set_total_o( + use.Get_solution_ptr()->Get_total_o() - tot1_o); + if (dV_dcell && (icell > 0 || fix_current)) { + use.Get_solution_ptr()->Set_potV(cell_data[icell].potV); + } + for (l = 0; l < count_m_s; l++) { + length = (int)strlen(m_s[l].name); + cxxNameDouble::iterator it; + for (it = use.Get_solution_ptr()->Get_totals().begin(); + it != use.Get_solution_ptr()->Get_totals().end(); it++) { + length2 = (int)(size_t)strcspn(it->first.c_str(), "("); + if (strncmp(m_s[l].name, it->first.c_str(), length) == 0 && + length == length2) { + it->second -= m_s[l].tot1; + break; + } + } + if (it == use.Get_solution_ptr()->Get_totals().end()) { + use.Get_solution_ptr()->Get_totals()[m_s[l].name] = -m_s[l].tot1; + } + } + } + if (dV_dcell || jcell != count_cells + 1) { + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, jcell)); + dummy = use.Get_solution_ptr()->Get_total_h(); + use.Get_solution_ptr()->Set_total_h(dummy + tot2_h); + dummy = use.Get_solution_ptr()->Get_total_o(); + use.Get_solution_ptr()->Set_total_o(dummy + tot2_o); + if (icell == count_cells && fix_current && !stagnant) { + use.Get_solution_ptr()->Set_potV(cell_data[jcell].potV); + } + for (l = 0; l < count_m_s; l++) { + length = (int)strlen(m_s[l].name); + cxxNameDouble::iterator it; + for (it = use.Get_solution_ptr()->Get_totals().begin(); + it != use.Get_solution_ptr()->Get_totals().end(); it++) { + length2 = (int)(size_t)strcspn(it->first.c_str(), "("); + if (strncmp(m_s[l].name, it->first.c_str(), length) == 0 && + length == length2) { + it->second += m_s[l].tot2; + break; + } + } + if (it == use.Get_solution_ptr()->Get_totals().end()) { + use.Get_solution_ptr()->Get_totals()[m_s[l].name] = m_s[l].tot2; + } + } + } + } + } + } + // check for negative conc's... + // if (stagnant) + // first_c = mobile_cell; // allow for stagnant cell mixing with boundary + //cell 0 + for (i = first_c; i <= last_c2; i++) { + // if (stagnant && i > first_c && i <= count_cells + first_c) + // continue; - use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); - if (!use.Get_solution_ptr()) - continue; - cxxNameDouble::iterator it; - for (it = use.Get_solution_ptr()->Get_totals().begin(); - it != use.Get_solution_ptr()->Get_totals().end(); it++) - { - if (strcmp(it->first.c_str(), "H(0)") == 0) - continue; - if (strcmp(it->first.c_str(), "O(0)") == 0) - continue; - LDBLE moles = it->second; - if (moles < 0 && ct[i].dl_s) - { - use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); - cxxSurface * s_ptr = use.Get_surface_ptr(); - cxxSurfaceCharge * charge_ptr = NULL; - cxxNameDouble::iterator jit; - for (size_t j = 0; j < s_ptr->Get_surface_charges().size(); j++) - { - if (s_ptr->Get_dl_type() == cxxSurface::DONNAN_DL) - { - charge_ptr = &(s_ptr->Get_surface_charges()[j]); - for (jit = charge_ptr->Get_diffuse_layer_totals().begin(); jit != charge_ptr->Get_diffuse_layer_totals().end(); jit++) - { - if (strcmp(jit->first.c_str(), "H") == 0 || strcmp(jit->first.c_str(), "O") == 0) - continue; - if (strcmp(jit->first.c_str(), it->first.c_str()) == 0) - { - moles += jit->second; - it->second += jit->second; - jit->second = 0; - } - } - } - } - } - if (moles < 0) - { - temp = moles; - it->second = 0; - /* see if other redox states have more moles... */ - length = (int) strlen(it->first.c_str()); - cxxNameDouble::iterator kit; - for (kit = use.Get_solution_ptr()->Get_totals().begin(); - kit != use.Get_solution_ptr()->Get_totals().end(); kit++) - { - length2 = (int) (size_t) strcspn(kit->first.c_str(), "("); - if (!strncmp(it->first.c_str(), kit->first.c_str(), length2)) - { - temp += kit->second; - if (temp < 0) - { - kit->second = 0; - } - else - { - kit->second = temp; - break; - } - } - } - if (temp < -1e-12) - { - snprintf(token, sizeof(token), - "Negative concentration in MCD: added %.4e moles %s in cell %d", - (double)-temp, it->first.c_str(), i); - warning_msg(token); - for (i1 = 0; i1 < count_moles_added; i1++) - { - if (moles_added[i1].name && !strcmp(moles_added[i1].name, it->first.c_str())) - { - moles_added[i1].moles -= temp; - break; - } - else if (!moles_added[i1].moles) - { - moles_added[i1].name = string_duplicate(it->first.c_str()); - moles_added[i1].moles -= temp; - break; - } - } - } - } - } - } + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i)); + if (!use.Get_solution_ptr()) + continue; + cxxNameDouble::iterator it; + for (it = use.Get_solution_ptr()->Get_totals().begin(); + it != use.Get_solution_ptr()->Get_totals().end(); it++) { + if (strcmp(it->first.c_str(), "H(0)") == 0) + continue; + if (strcmp(it->first.c_str(), "O(0)") == 0) + continue; + LDBLE moles = it->second; + if (moles < 0 && ct[i].dl_s) { + use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, i)); + cxxSurface *s_ptr = use.Get_surface_ptr(); + cxxSurfaceCharge *charge_ptr = NULL; + cxxNameDouble::iterator jit; + for (size_t j = 0; j < s_ptr->Get_surface_charges().size(); j++) { + if (s_ptr->Get_dl_type() == cxxSurface::DONNAN_DL) { + charge_ptr = &(s_ptr->Get_surface_charges()[j]); + for (jit = charge_ptr->Get_diffuse_layer_totals().begin(); + jit != charge_ptr->Get_diffuse_layer_totals().end(); jit++) { + if (strcmp(jit->first.c_str(), "H") == 0 || + strcmp(jit->first.c_str(), "O") == 0) + continue; + if (strcmp(jit->first.c_str(), it->first.c_str()) == 0) { + moles += jit->second; + it->second += jit->second; + jit->second = 0; + } + } + } + } + } + if (moles < 0) { + temp = moles; + it->second = 0; + /* see if other redox states have more moles... */ + length = (int)strlen(it->first.c_str()); + cxxNameDouble::iterator kit; + for (kit = use.Get_solution_ptr()->Get_totals().begin(); + kit != use.Get_solution_ptr()->Get_totals().end(); kit++) { + length2 = (int)(size_t)strcspn(kit->first.c_str(), "("); + if (!strncmp(it->first.c_str(), kit->first.c_str(), length2)) { + temp += kit->second; + if (temp < 0) { + kit->second = 0; + } else { + kit->second = temp; + break; + } + } + } + if (temp < -1e-12) { + snprintf( + token, sizeof(token), + "Negative concentration in MCD: added %.4e moles %s in cell %d", + (double)-temp, it->first.c_str(), i); + warning_msg(token); + for (i1 = 0; i1 < count_moles_added; i1++) { + if (moles_added[i1].name && + !strcmp(moles_added[i1].name, it->first.c_str())) { + moles_added[i1].moles -= temp; + break; + } else if (!moles_added[i1].moles) { + moles_added[i1].name = string_duplicate(it->first.c_str()); + moles_added[i1].moles -= temp; + break; + } + } + } + } + } + } - m_s = (class M_S *) free_check_null(m_s); + m_s = (class M_S *)free_check_null(m_s); - for (i = first_c; i < last_c2; i++) - { - if (stagnant && i > first_c && i <= count_cells + first_c) - continue; - ct[i].J_ij = (class J_ij *) free_check_null(ct[i].J_ij); - if (il_calcs) - ct[i].J_ij_il = (class J_ij *) free_check_null(ct[i].J_ij_il); - ct[i].v_m = (struct V_M *) free_check_null(ct[i].v_m); - } - if (dVtemp && stagnant) - { - dV_dcell = dVtemp; - } + for (i = first_c; i < last_c2; i++) { + if (stagnant && i > first_c && i <= count_cells + first_c) + continue; + ct[i].J_ij = (class J_ij *)free_check_null(ct[i].J_ij); + if (il_calcs) + ct[i].J_ij_il = (class J_ij *)free_check_null(ct[i].J_ij_il); + ct[i].v_m = (struct V_M *)free_check_null(ct[i].v_m); + } + if (dVtemp && stagnant) { + dV_dcell = dVtemp; + } - return (OK); + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -fill_m_s(class J_ij *l_J_ij, int l_J_ij_count_spec, int icell, int stagnant) +int Phreeqc::fill_m_s(class J_ij *l_J_ij, int l_J_ij_count_spec, int icell, + int stagnant) /* ---------------------------------------------------------------------- */ { - /* sum up the primary or secondary master_species from solute species - * H and O go in tot1&2_h and tot1&2_o - */ - int j, k, l; - LDBLE fraction; - const char* cptr; + /* sum up the primary or secondary master_species from solute species + * H and O go in tot1&2_h and tot1&2_o + */ + int j, k, l; + LDBLE fraction; + const char *cptr; - for (j = 0; j < l_J_ij_count_spec; j++) - { - { - char * temp_name = string_duplicate(l_J_ij[j].name); - cptr = temp_name; - count_elts = 0; - get_elts_in_species(&cptr, 1); - free_check_null(temp_name); - } - if (implicit && stagnant < 2) - { - for (k = 0; k < count_elts; k++) - { - for (l = 0; l < count_m_s; l++) - { - if (strcmp(ct[icell].m_s[l].name, elt_list[k].elt->name) == 0) - { - fraction = fabs((double)elt_list[k].coef * l_J_ij[j].tot1) + fabs(ct[icell].m_s[l].tot1); - if (fraction) - fraction = fabs((double)elt_list[k].coef * l_J_ij[j].tot1) / fraction; - else - fraction = 1; - ct[icell].m_s[l].tot1 += elt_list[k].coef * l_J_ij[j].tot1; - ct[icell].m_s[l].charge *= (1 - fraction); - ct[icell].m_s[l].charge += fraction * l_J_ij[j].charge; - if (stagnant) - ct[icell].m_s[l].tot_stag += elt_list[k].coef * l_J_ij[j].tot_stag; - break; - } - } - } - } - else - { - for (k = 0; k < count_elts; k++) - { - if (strcmp(elt_list[k].elt->name, "X") == 0) - continue; - if (strcmp(elt_list[k].elt->name, "H") == 0) - { - tot1_h += elt_list[k].coef * l_J_ij[j].tot1; - tot2_h += elt_list[k].coef * l_J_ij[j].tot2; - } - else if (strcmp(elt_list[k].elt->name, "O") == 0) - { - tot1_o += elt_list[k].coef * l_J_ij[j].tot1; - tot2_o += elt_list[k].coef * l_J_ij[j].tot2; - } - else - { - for (l = 0; l < count_m_s; l++) - { - if (strcmp(m_s[l].name, elt_list[k].elt->name) == 0) - { - m_s[l].tot1 += elt_list[k].coef * l_J_ij[j].tot1; - m_s[l].tot2 += elt_list[k].coef * l_J_ij[j].tot2; - break; - } - } - if (l == count_m_s) - { - m_s[l].name = elt_list[k].elt->name; - m_s[l].tot1 = elt_list[k].coef * l_J_ij[j].tot1; - m_s[l].tot2 = elt_list[k].coef * l_J_ij[j].tot2; - count_m_s++; - } - } - } - } - } - return (OK); + for (j = 0; j < l_J_ij_count_spec; j++) { + { + char *temp_name = string_duplicate(l_J_ij[j].name); + cptr = temp_name; + count_elts = 0; + get_elts_in_species(&cptr, 1); + free_check_null(temp_name); + } + if (implicit && stagnant < 2) { + for (k = 0; k < count_elts; k++) { + for (l = 0; l < count_m_s; l++) { + if (strcmp(ct[icell].m_s[l].name, elt_list[k].elt->name) == 0) { + fraction = fabs((double)elt_list[k].coef * l_J_ij[j].tot1) + + fabs(ct[icell].m_s[l].tot1); + if (fraction) + fraction = + fabs((double)elt_list[k].coef * l_J_ij[j].tot1) / fraction; + else + fraction = 1; + ct[icell].m_s[l].tot1 += elt_list[k].coef * l_J_ij[j].tot1; + ct[icell].m_s[l].charge *= (1 - fraction); + ct[icell].m_s[l].charge += fraction * l_J_ij[j].charge; + if (stagnant) + ct[icell].m_s[l].tot_stag += + elt_list[k].coef * l_J_ij[j].tot_stag; + break; + } + } + } + } else { + for (k = 0; k < count_elts; k++) { + if (strcmp(elt_list[k].elt->name, "X") == 0) + continue; + if (strcmp(elt_list[k].elt->name, "H") == 0) { + tot1_h += elt_list[k].coef * l_J_ij[j].tot1; + tot2_h += elt_list[k].coef * l_J_ij[j].tot2; + } else if (strcmp(elt_list[k].elt->name, "O") == 0) { + tot1_o += elt_list[k].coef * l_J_ij[j].tot1; + tot2_o += elt_list[k].coef * l_J_ij[j].tot2; + } else { + for (l = 0; l < count_m_s; l++) { + if (strcmp(m_s[l].name, elt_list[k].elt->name) == 0) { + m_s[l].tot1 += elt_list[k].coef * l_J_ij[j].tot1; + m_s[l].tot2 += elt_list[k].coef * l_J_ij[j].tot2; + break; + } + } + if (l == count_m_s) { + m_s[l].name = elt_list[k].elt->name; + m_s[l].tot1 = elt_list[k].coef * l_J_ij[j].tot1; + m_s[l].tot2 = elt_list[k].coef * l_J_ij[j].tot2; + count_m_s++; + } + } + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -void Phreeqc:: -calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant) +void Phreeqc::calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, + LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, + int stagnant) /* ---------------------------------------------------------------------- */ //{ -// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j)); -// // At filterends, concentrations of ions change step-wise to the DL. +// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / +//(b_i * (free_i + g_i) + b_j * (free_j + g_j)); +// // At filterends, concentrations of ions change step-wise to the DL. // // We take the harmonic mean for f_free, the average for the DL. // if (ct[icell].v_m[k].z) // { // if (!g_i && g_j) // { -// ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) + -// b_i * (1 - free_j) / 4 + b_j * g_j / 4; +// ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) +//+ b_i * (1 - free_j) / 4 + b_j * g_j / 4; // } // else if (g_i && !g_j) -// ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) + -// b_j * (1 - free_i) / 4 + b_i * g_i / 4; +// ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) +//+ b_j * (1 - free_i) / 4 + b_i * g_i / 4; // } // // for boundary cells... // if (stagnant > 1) -// { /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell, -// and with the mixf * 2 for the boundary cells in the input... */ -// if (icell == 3 && !g_i && g_j) -// ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2; -// else if (jcell == all_cells - 1 && !g_j && g_i) +// { /* for a diffusion experiment with well-mixed reservoir in cell 3 and +//the last stagnant cell, and with the mixf * 2 for the boundary cells in the +//input... */ if (icell == 3 && !g_i && g_j) ct[icell].v_m[k].b_ij = b_j * +//(free_j + g_j) / 2; else if (jcell == all_cells - 1 && !g_j && g_i) // ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2; // } // else // { -// if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1)) -// ct[icell].v_m[k].b_ij = b_j * (free_j + g_j); +// if (icell == 0 || (icell == count_cells + 1 && jcell == +//count_cells + count_cells + 1)) ct[icell].v_m[k].b_ij = b_j * (free_j + g_j); // else if (icell == count_cells && jcell == count_cells + 1) // ct[icell].v_m[k].b_ij = b_i * (free_i + g_i); // } // if (ct[icell].v_m[k].z) -// ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z; -// return; +// ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * +//ct[icell].v_m[k].z; return; //} { - // Oct. 2023, with g_i,j = exp(g*z) * SS (charge_ptr-water / aq_x) - LDBLE fg_i = (1 - free_i) * g_i, - fg_j = (1 - free_j) * g_j; - ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) * b_j * (free_j + fg_j) / (b_i * (free_i + fg_i) + b_j * (free_j + fg_j)); - // At filterends and boundary cells, concentrations of ions change step-wise to the DL. - // filter cells, harmonic mean for f_free, the average for the DL. - if (icell != 0 && icell != count_cells && ct[icell].v_m[k].z) - { - if (!g_i && g_j) - ct[icell].v_m[k].b_ij = b_i * free_j * b_j / (b_i + b_j) + - (b_i * (1 - free_j) + b_j * fg_j) / 4; - if (g_i && !g_j) - ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) + - (b_j * (1 - free_i) + b_i * fg_i) / 4; - } - // for boundary cells, all z... - if (stagnant > 1) - { /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell, - and with the mixf * 2 for the boundary cells in the input... */ - if (icell == 3 && !g_i && g_j) - ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j) / 2; - else if (jcell == all_cells - 1 && !g_j && g_i) - ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) / 2; - } - // regular column... - else - { - if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1)) - ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j); - else if (icell == count_cells && jcell == count_cells + 1) - ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i); - } - if (ct[icell].v_m[k].z) - ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z; - return; + // Oct. 2023, with g_i,j = exp(g*z) * SS (charge_ptr-water / aq_x) + LDBLE fg_i = (1 - free_i) * g_i, fg_j = (1 - free_j) * g_j; + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) * b_j * (free_j + fg_j) / + (b_i * (free_i + fg_i) + b_j * (free_j + fg_j)); + // At filterends and boundary cells, concentrations of ions change step-wise + // to the DL. filter cells, harmonic mean for f_free, the average for the DL. + if (icell != 0 && icell != count_cells && ct[icell].v_m[k].z) { + if (!g_i && g_j) + ct[icell].v_m[k].b_ij = b_i * free_j * b_j / (b_i + b_j) + + (b_i * (1 - free_j) + b_j * fg_j) / 4; + if (g_i && !g_j) + ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) + + (b_j * (1 - free_i) + b_i * fg_i) / 4; + } + // for boundary cells, all z... + if (stagnant > 1) { /* for a diffusion experiment with well-mixed reservoir in + cell 3 and the last stagnant cell, and with the mixf * + 2 for the boundary cells in the input... */ + if (icell == 3 && !g_i && g_j) + ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j) / 2; + else if (jcell == all_cells - 1 && !g_j && g_i) + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) / 2; + } + // regular column... + else { + if (icell == 0 || + (icell == count_cells + 1 && jcell == count_cells + count_cells + 1)) + ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j); + else if (icell == count_cells && jcell == count_cells + 1) + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i); + } + if (ct[icell].v_m[k].z) + ct[icell].Dz2c += + ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z; + return; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) +LDBLE Phreeqc::find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) /* ---------------------------------------------------------------------- */ { - /* mole transfer of the individual master_species: - * Eqn 1: - * J_ij = DDt * (A_ij / lav) * (-D_i*grad(c) + D_i*z_i*c_i * SUM(D_i*z_i*grad(c)) / SUM(D_i*(z_i)^2*c_i)) - * regular column, stagnant FALSE: - * D_i = temperature-corrected Dw - * A_ij = A_icell * A_jcell - * A_icell = (L porewater in i_cell / length_icell) / tort_f_icell / - * (length_icell / 2) - * lav = A_icell + A_jcell - * grad(c) is concentration difference in icell and jcell (dx is in lav), - for activity corrections see Appelo & Wersin, 2007. - ** dec. 28, 2015** - included aq_dl in the harmonic mean: - J_ij = - b_i * b_j / (b_i + b_j) * (c_j - c_i) in mol/s (see ex 21 in the manual 3). - b_i = A1 / (G_i * h_i / 2) * Dw for a pore without EDL. A1 = aq1 / h_i (m^2). - with EDL (no aq_il_i in A1, for now): - t_aq1 = aq1 + aq_dl_i. A1 = t_aq1 / h_i. f_free_i = aq1 / t_aq1. - b_i_cat = A1 / (G_i * h_i / 2) * Dw * {f_free + (1 - f_free) * Bm}. Bm = Boltzmann enrichment in EDL = g_dl. - b_i_ani = A1 / (G_i * h_i / 2) * Dw * {f_free + (1 - f_free) / Bm)}. - 22/2/18: now calculates diffusion through EDL's of multiple, differently charged surfaces - * stagnant TRUE: - * same eqn for J_ij, but multiplies with 2 * mixf. (times 2, because mixf = A / (G_i * h_i)) - * mixf_ij = mixf / (Dw / init_tort_f) / new_tort_f * new_por / init_por - * mixf is defined in MIX; Dw is default multicomponent diffusion coefficient; - * init_tort_f equals multi_Dpor^(-multi_Dn); new_pf = new tortuosity factor. - * Interlayer diffusion (IL) takes the gradient in the equivalent concentrations on X-. - surface area A for IL: - stagnant: ct[icell].mixf_il is mixf * por_il / por. - por_il = interlayer porosity, from -interlayer_D true 'por_il'. - por = free + DL porewater porosity, from -multi_D true 'multi_Dpor'. - in regular column, A is calc'd from (free + DL porewater) and cell-length. - for IL: A * por_il / por. + /* mole transfer of the individual master_species: + * Eqn 1: + * J_ij = DDt * (A_ij / lav) * (-D_i*grad(c) + D_i*z_i*c_i * + SUM(D_i*z_i*grad(c)) / SUM(D_i*(z_i)^2*c_i)) + * regular column, stagnant FALSE: + * D_i = temperature-corrected Dw + * A_ij = A_icell * A_jcell + * A_icell = (L porewater in i_cell / length_icell) / tort_f_icell / + * (length_icell / 2) + * lav = A_icell + A_jcell + * grad(c) is concentration difference in icell and jcell (dx is in lav), + for activity corrections see Appelo & Wersin, 2007. + ** dec. 28, 2015** + included aq_dl in the harmonic mean: + J_ij = - b_i * b_j / (b_i + b_j) * (c_j - c_i) in mol/s (see ex 21 in the + manual 3). b_i = A1 / (G_i * h_i / 2) * Dw for a pore without EDL. A1 = aq1 / + h_i (m^2). with EDL (no aq_il_i in A1, for now): t_aq1 = aq1 + aq_dl_i. A1 = + t_aq1 / h_i. f_free_i = aq1 / t_aq1. b_i_cat = A1 / (G_i * h_i / 2) * Dw * + {f_free + (1 - f_free) * Bm}. Bm = Boltzmann enrichment in EDL = g_dl. + b_i_ani = A1 / (G_i * h_i / 2) * Dw * {f_free + (1 - f_free) / Bm)}. + 22/2/18: now calculates diffusion through EDL's of multiple, differently + charged surfaces + * stagnant TRUE: + * same eqn for J_ij, but multiplies with 2 * mixf. (times 2, because mixf = + A / (G_i * h_i)) + * mixf_ij = mixf / (Dw / init_tort_f) / new_tort_f * new_por / init_por + * mixf is defined in MIX; Dw is default multicomponent diffusion + coefficient; + * init_tort_f equals multi_Dpor^(-multi_Dn); new_pf = new tortuosity + factor. + * Interlayer diffusion (IL) takes the gradient in the equivalent + concentrations on X-. surface area A for IL: stagnant: ct[icell].mixf_il is + mixf * por_il / por. por_il = interlayer porosity, from -interlayer_D true + 'por_il'. por = free + DL porewater porosity, from -multi_D true 'multi_Dpor'. + in regular column, A is calc'd from (free + DL porewater) and cell-length. + for IL: A * por_il / por. - por_il should be entered for the cell with the maximal cec. - IL water is related to X-, thus the cec (eq/L IL water) is the same for all cells if X is difined. - IL-water = (free + DL porewater) * por_il / por. - for IL: A * aq_il / t_aq. - */ - int i, i_max, j, j_max, k, k_il, only_counter, il_calcs; - int i1; - LDBLE A1 = 0.0, A2 = 0.0, ddlm, aq1, aq2, t_aq1, t_aq2, f_free_i, f_free_j; - LDBLE dl_aq1, dl_aq2, dum, dum1, dum2, tort1, tort2, b_i, b_j; - LDBLE Sum_zM, aq_il1, aq_il2; - LDBLE por_il1, por_il2, por_il12 = 0.0; - LDBLE cec1, cec2, cec12 = 0.0, rc1 = 0.0, rc2 = 0.0; - LDBLE dV, c1, c2; - LDBLE max_b = 0.0; + por_il should be entered for the cell with the maximal cec. + IL water is related to X-, thus the cec (eq/L IL water) is the same for all + cells if X is defined. IL-water = (free + DL porewater) * por_il / por. for + IL: A * aq_il / t_aq. + */ + int i, i_max, j, j_max, k, k_il, only_counter, il_calcs; + int i1; + LDBLE A1 = 0.0, A2 = 0.0, ddlm, aq1, aq2, t_aq1, t_aq2, f_free_i, f_free_j; + LDBLE dl_aq1, dl_aq2, dum, dum1, dum2, tort1, tort2, b_i, b_j; + LDBLE Sum_zM, aq_il1, aq_il2; + LDBLE por_il1, por_il2, por_il12 = 0.0; + LDBLE cec1, cec2, cec12 = 0.0, rc1 = 0.0, rc2 = 0.0; + LDBLE dV, c1, c2; + LDBLE max_b = 0.0; - il_calcs = (interlayer_Dflag ? 1 : 0); - cxxSurface *s_ptr1, *s_ptr2; - LDBLE g_i, g_j; + il_calcs = (interlayer_Dflag ? 1 : 0); + cxxSurface *s_ptr1, *s_ptr2; + LDBLE g_i, g_j; - std::vector s_charge_p; - std::vector s_charge_p1; - std::vector s_charge_p2; - std::vector::iterator it_sc; - std::vector s_com_p; + std::vector s_charge_p; + std::vector s_charge_p1; + std::vector s_charge_p2; + std::vector::iterator it_sc; + std::vector s_com_p; - ct[icell].dl_s = ct[jcell].dl_s = dl_aq1 = dl_aq2 = 0.0; + ct[icell].dl_s = ct[jcell].dl_s = dl_aq1 = dl_aq2 = 0.0; - if (dV_dcell && !find_current) - goto dV_dcell2; + if (dV_dcell && !find_current) + goto dV_dcell2; - /* check for immediate return and interlayer diffusion calcs... */ - //ct[icell].J_ij_sum = 0.0; - ct[icell].J_ij_count_spec = 0; - if (!il_calcs) - { - if (stagnant) - { - if (cell_data[icell].por < multi_Dpor_lim || cell_data[jcell].por < multi_Dpor_lim) - { - if (!implicit) - return (il_calcs); - } - } - else - { /* regular column... */ - if ((icell == 0 && cell_data[1].por < multi_Dpor_lim) - || (icell == count_cells && cell_data[count_cells].por < multi_Dpor_lim) - || (icell != 0 && icell != count_cells && (cell_data[icell].por < multi_Dpor_lim - || cell_data[jcell].por < multi_Dpor_lim))) - { - if (dV_dcell) - { - current_cells[icell].R = -1e15; - current_cells[icell].ele = dV_dcell / current_cells[icell].R; - current_cells[icell].dif = 0; - sum_R += current_cells[icell].R; - sum_Rd += current_cells[0].dif * current_cells[icell].R; - } - if (!implicit) - return (il_calcs); - } - } - } + /* check for immediate return and interlayer diffusion calcs... */ + // ct[icell].J_ij_sum = 0.0; + ct[icell].J_ij_count_spec = 0; + if (!il_calcs) { + if (stagnant) { + if (cell_data[icell].por < multi_Dpor_lim || + cell_data[jcell].por < multi_Dpor_lim) { + if (!implicit) + return (il_calcs); + } + } else { /* regular column... */ + if ((icell == 0 && cell_data[1].por < multi_Dpor_lim) || + (icell == count_cells && + cell_data[count_cells].por < multi_Dpor_lim) || + (icell != 0 && icell != count_cells && + (cell_data[icell].por < multi_Dpor_lim || + cell_data[jcell].por < multi_Dpor_lim))) { + if (dV_dcell) { + current_cells[icell].R = -1e15; + current_cells[icell].ele = dV_dcell / current_cells[icell].R; + current_cells[icell].dif = 0; + sum_R += current_cells[icell].R; + sum_Rd += current_cells[0].dif * current_cells[icell].R; + } + if (!implicit) + return (il_calcs); + } + } + } - /* do the calcs */ - aq1 = ct[icell].kgw = Utilities::Rxn_find(Rxn_solution_map, icell)->Get_mass_water(); - aq2 = ct[jcell].kgw = Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_mass_water(); - /* - * check if DL calculations must be made, find amounts of water... - */ - s_ptr1 = s_ptr2 = NULL; - ct[icell].visc1 = ct[icell].visc2 = 1.0; - only_counter = FALSE; - - s_ptr1 = Utilities::Rxn_find(Rxn_surface_map, icell); - if (s_ptr1 != NULL) - { - if (s_ptr1->Get_dl_type() != cxxSurface::NO_DL) - { - if (s_ptr1->Get_calc_viscosity()) - { - viscosity(s_ptr1); - ct[icell].visc1 = s_ptr1->Get_DDL_viscosity(); - } - else - ct[icell].visc1 = s_ptr1->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity(); + /* do the calcs */ + aq1 = ct[icell].kgw = + Utilities::Rxn_find(Rxn_solution_map, icell)->Get_mass_water(); + aq2 = ct[jcell].kgw = + Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_mass_water(); + /* + * check if DL calculations must be made, find amounts of water... + */ + s_ptr1 = s_ptr2 = NULL; + ct[icell].visc1 = ct[icell].visc2 = 1.0; + only_counter = FALSE; - s_charge_p.assign(s_ptr1->Get_surface_charges().begin(), s_ptr1->Get_surface_charges().end()); - s_com_p.assign(s_ptr1->Get_surface_comps().begin(), s_ptr1->Get_surface_comps().end()); + s_ptr1 = Utilities::Rxn_find(Rxn_surface_map, icell); + if (s_ptr1 != NULL) { + if (s_ptr1->Get_dl_type() != cxxSurface::NO_DL) { + if (s_ptr1->Get_only_counter_ions()) + only_counter = TRUE; - if (s_ptr1->Get_only_counter_ions()) - only_counter = TRUE; + if (print_viscosity) { + if (s_ptr1->Get_calc_viscosity()) { + viscosity(s_ptr1); // calculate DDL_viscosity() + ct[icell].visc1 = + viscos_0 / s_ptr1->Get_DDL_viscosity(); // ratio for visc1^a_v_dif + } else { + viscos_0 = + Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscos_0(); + ct[icell].visc1 = + viscos_0 / + (s_ptr1->Get_DDL_viscosity() * + Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity()); + } + } + /* find the immobile surface charges with DL... */ + s_charge_p.assign(s_ptr1->Get_surface_charges().begin(), + s_ptr1->Get_surface_charges().end()); + s_com_p.assign(s_ptr1->Get_surface_comps().begin(), + s_ptr1->Get_surface_comps().end()); - /* find the immobile surface charges with DL... */ - for (i = 0; i < (int)s_charge_p.size(); i++) - { - for (i1 = 0; i1 < (int)s_com_p.size(); i1++) - { - if (!(s_charge_p[i].Get_name().compare(s_com_p[i1].Get_charge_name())) && !s_com_p[i1].Get_Dw()) - { - dl_aq1 += s_charge_p[i].Get_mass_water(); - s_charge_p1.push_back(s_charge_p[i]); - break; - } - } - } - } - } - s_ptr2 = Utilities::Rxn_find(Rxn_surface_map, jcell); - if (s_ptr2 != NULL) - { - if (s_ptr2->Get_dl_type() != cxxSurface::NO_DL) - { - if (s_ptr2->Get_calc_viscosity()) - { - viscosity(s_ptr2); - ct[icell].visc2 = s_ptr2->Get_DDL_viscosity(); - } - else - ct[icell].visc2 = s_ptr2->Get_DDL_viscosity() * Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity(); + for (i = 0; i < (int)s_charge_p.size(); i++) { + for (i1 = 0; i1 < (int)s_com_p.size(); i1++) { + if (!(s_charge_p[i].Get_name().compare( + s_com_p[i1].Get_charge_name())) && + !s_com_p[i1].Get_Dw()) { + dl_aq1 += s_charge_p[i].Get_mass_water(); + s_charge_p1.push_back(s_charge_p[i]); + break; + } + } + } + } + } + s_ptr2 = Utilities::Rxn_find(Rxn_surface_map, jcell); + if (s_ptr2 != NULL) { + if (s_ptr2->Get_dl_type() != cxxSurface::NO_DL) { + if (s_ptr2->Get_only_counter_ions()) + only_counter = TRUE; - s_charge_p.assign(s_ptr2->Get_surface_charges().begin(), s_ptr2->Get_surface_charges().end()); - s_com_p.assign(s_ptr2->Get_surface_comps().begin(), s_ptr2->Get_surface_comps().end()); + if (print_viscosity) { + if (s_ptr2->Get_calc_viscosity()) { + viscosity(s_ptr2); + ct[icell].visc2 = viscos_0 / s_ptr2->Get_DDL_viscosity(); + } else { + viscos_0 = + Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscos_0(); + ct[icell].visc2 = + viscos_0 / + (s_ptr2->Get_DDL_viscosity() * + Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity()); + } + } + s_charge_p.assign(s_ptr2->Get_surface_charges().begin(), + s_ptr2->Get_surface_charges().end()); + s_com_p.assign(s_ptr2->Get_surface_comps().begin(), + s_ptr2->Get_surface_comps().end()); + for (i = 0; i < (int)s_charge_p.size(); i++) { + for (i1 = 0; i1 < (int)s_com_p.size(); i1++) { + if (!(s_charge_p[i].Get_name().compare( + s_com_p[i1].Get_charge_name())) && + !s_com_p[i1].Get_Dw()) { + dl_aq2 += s_charge_p[i].Get_mass_water(); + s_charge_p2.push_back(s_charge_p[i]); + break; + } + } + } + } + } + viscosity(nullptr); + if (!stagnant) { + if (icell == 0) + ct[icell].visc1 = ct[icell].visc2; + else if (icell == count_cells) + ct[icell].visc2 = ct[icell].visc1; + } - if (s_ptr2->Get_only_counter_ions()) - only_counter = TRUE; + /* in each cell: DL surface = mass_water_DL / (cell_length) + free pore surface = mass_water_free / (cell_length) + determine DL surface as a fraction of the total pore surface... */ + t_aq1 = aq1 + dl_aq1; + t_aq2 = aq2 + dl_aq2; + f_free_i = aq1 / t_aq1; + f_free_j = aq2 / t_aq2; + if (dl_aq1 > 0) + ct[icell].dl_s = dl_aq1 / t_aq1; + if (dl_aq2 > 0) { + ct[jcell].dl_s = dl_aq2 / t_aq2; + if (!ct[icell].dl_s) + ct[icell].dl_s = 1e-8; // used in implicit appt + } - for (i = 0; i < (int)s_charge_p.size(); i++) - { - for (i1 = 0; i1 < (int)s_com_p.size(); i1++) - { - if (!(s_charge_p[i].Get_name().compare(s_com_p[i1].Get_charge_name())) && !s_com_p[i1].Get_Dw()) - { - dl_aq2 += s_charge_p[i].Get_mass_water(); - s_charge_p2.push_back(s_charge_p[i]); - break; - } - } - } - } - } - viscosity(nullptr); - if (!stagnant) - { - if (icell == 0) - ct[icell].visc1 = ct[icell].visc2; - else if (icell == count_cells) - ct[icell].visc2 = ct[icell].visc1; - } + if (il_calcs) { + /* find interlayer porosity por_il, + make it relative to exchange capacity (mol X/L), highest X in sol_D[1].x_max + (mol X / L). Find amounts of IL water and cec. */ + por_il1 = por_il2 = por_il12 = 0.0; + cec1 = cec2 = cec12 = rc1 = rc2 = 0.0; + if (icell == 0) { + por_il1 = + sol_D[0].exch_total / aq1 / sol_D[1].x_max * cell_data[1].por_il; + por_il2 = + sol_D[1].exch_total / aq2 / sol_D[1].x_max * cell_data[1].por_il; + if (sol_D[0].exch_total > 3e-10 && sol_D[1].exch_total > 3e-10) + /* take the harmonic mean... */ + por_il12 = 2 * por_il1 * por_il2 / (por_il1 + por_il2); + else + /* at column ends, take the clay... */ + por_il12 = (por_il1 >= por_il2 ? por_il1 : por_il2); - /* in each cell: DL surface = mass_water_DL / (cell_length) - free pore surface = mass_water_free / (cell_length) - determine DL surface as a fraction of the total pore surface... */ - t_aq1 = aq1 + dl_aq1; - t_aq2 = aq2 + dl_aq2; - f_free_i = aq1 / t_aq1; - f_free_j = aq2 / t_aq2; - if (dl_aq1 > 0) - ct[icell].dl_s = dl_aq1 / t_aq1; - if (dl_aq2 > 0) - { - ct[jcell].dl_s = dl_aq2 / t_aq2; - if (!ct[icell].dl_s) - ct[icell].dl_s = 1e-8; // used in implicit appt - } + aq_il2 = t_aq2 * por_il12 / cell_data[1].por; + aq_il1 = t_aq2 * por_il12 / cell_data[1].por; + } else if (icell == count_cells) { + por_il1 = sol_D[count_cells].exch_total / aq1 / sol_D[1].x_max * + cell_data[count_cells].por_il; + por_il2 = sol_D[count_cells + 1].exch_total / aq2 / sol_D[1].x_max * + cell_data[count_cells].por_il; + if (sol_D[count_cells].exch_total > 3e-10 && + sol_D[count_cells + 1].exch_total > 3e-10) + por_il12 = 2 * por_il1 * por_il2 / (por_il1 + por_il2); + else + por_il12 = (por_il1 >= por_il2 ? por_il1 : por_il2); - if (il_calcs) - { - /* find interlayer porosity por_il, - make it relative to exchange capacity (mol X/L), highest X in sol_D[1].x_max (mol X / L). - Find amounts of IL water and cec. */ - por_il1 = por_il2 = por_il12 = 0.0; - cec1 = cec2 = cec12 = rc1 = rc2 = 0.0; - if (icell == 0) - { - por_il1 = sol_D[0].exch_total / aq1 / sol_D[1].x_max * - cell_data[1].por_il; - por_il2 = sol_D[1].exch_total / aq2 / sol_D[1].x_max * - cell_data[1].por_il; - if (sol_D[0].exch_total > 3e-10 && sol_D[1].exch_total > 3e-10) - /* take the harmonic mean... */ - por_il12 = 2 * por_il1 * por_il2 / (por_il1 + por_il2); - else - /* at column ends, take the clay... */ - por_il12 = (por_il1 >= por_il2 ? por_il1 : por_il2); + aq_il1 = t_aq1 * por_il12 / cell_data[count_cells].por; + aq_il2 = t_aq2 * por_il12 / cell_data[count_cells].por; + } else { + por_il1 = sol_D[icell].exch_total / aq1 / sol_D[1].x_max * + cell_data[icell].por_il; + por_il2 = sol_D[jcell].exch_total / aq2 / sol_D[1].x_max * + cell_data[jcell].por_il; - aq_il2 = t_aq2 * por_il12 / cell_data[1].por; - aq_il1 = t_aq2 * por_il12 / cell_data[1].por; - } - else if (icell == count_cells) - { - por_il1 = sol_D[count_cells].exch_total / aq1 / sol_D[1].x_max * - cell_data[count_cells].por_il; - por_il2 = sol_D[count_cells + 1].exch_total / aq2 / sol_D[1].x_max * - cell_data[count_cells].por_il; - if (sol_D[count_cells].exch_total > 3e-10 && sol_D[count_cells + 1].exch_total > 3e-10) - por_il12 = 2 * por_il1 * por_il2 / (por_il1 + por_il2); - else - por_il12 = (por_il1 >= por_il2 ? por_il1 : por_il2); + if (sol_D[icell].exch_total > 3e-10 && sol_D[jcell].exch_total > 3e-10) + por_il12 = 2 * por_il1 * por_il2 / (por_il1 + por_il2); + else + por_il12 = (por_il1 >= por_il2 ? por_il1 : por_il2); - aq_il1 = t_aq1 * por_il12 / cell_data[count_cells].por; - aq_il2 = t_aq2 * por_il12 / cell_data[count_cells].por; - } - else - { - por_il1 = sol_D[icell].exch_total / aq1 / sol_D[1].x_max * - cell_data[icell].por_il; - por_il2 = sol_D[jcell].exch_total / aq2 / sol_D[1].x_max * - cell_data[jcell].por_il; + aq_il1 = t_aq1 * por_il12 / cell_data[icell].por; + aq_il2 = t_aq2 * por_il12 / cell_data[jcell].por; + } + if (por_il12 < interlayer_Dpor_lim) + il_calcs = 0; + else { + dum = sol_D[icell].exch_total; + dum2 = sol_D[jcell].exch_total; + // the rc's are for distributing the mole transfer (later on) over X and + // solution. + rc1 = (dum2 > dum ? dum / dum2 : 1); + rc2 = (dum > dum2 ? dum2 / dum : 1); + if (sol_D[icell].exch_total > 3e-10) + cec1 = dum / aq_il1; + else + cec1 = 2e-10; + if (sol_D[jcell].exch_total > 3e-10) + cec2 = dum2 / aq_il2; + else + cec2 = 2e-10; + /* and the largest for calculating the mass transfer since it is usually + * at the boundary... */ + cec12 = (cec1 > cec2 ? cec1 : cec2); + } + } - if (sol_D[icell].exch_total > 3e-10 && sol_D[jcell].exch_total > 3e-10) - por_il12 = 2 * por_il1 * por_il2 / (por_il1 + por_il2); - else - por_il12 = (por_il1 >= por_il2 ? por_il1 : por_il2); + /* Find ct[icell].mixf_il for IL diffusion. + In stagnant calc's, correct mixf by default values, A = por / tort. + In regular column, A = surface area / (0.5 * x * tort)*/ - aq_il1 = t_aq1 * por_il12 / cell_data[icell].por; - aq_il2 = t_aq2 * por_il12 / cell_data[jcell].por; - } - if (por_il12 < interlayer_Dpor_lim) - il_calcs = 0; - else - { - dum = sol_D[icell].exch_total; - dum2 = sol_D[jcell].exch_total; - // the rc's are for distributing the mole transfer (later on) over X and solution. - rc1 = (dum2 > dum ? dum / dum2 : 1); - rc2 = (dum > dum2 ? dum2 / dum : 1); - if (sol_D[icell].exch_total > 3e-10) - cec1 = dum / aq_il1; - else - cec1 = 2e-10; - if (sol_D[jcell].exch_total > 3e-10) - cec2 = dum2 / aq_il2; - else - cec2 = 2e-10; - /* and the largest for calculating the mass transfer since it is usually at the boundary... */ - cec12 = (cec1 > cec2 ? cec1 : cec2); - } - } + tort1 = tort2 = 1.0; + ct[icell].A_ij_il = ct[icell].mixf_il = 0.0; + if (stagnant) { + mixf /= (default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor); + if (il_calcs) + ct[icell].mixf_il = mixf * por_il12 / interlayer_tortf; + } + if (icell == 0) { + tort1 = tort2 = pow(cell_data[1].por, -multi_Dn); + if (stagnant) + A2 = cell_data[1].por / tort2; + else { + A2 = t_aq2 / (cell_data[1].length * 0.5 * cell_data[1].length); + if (il_calcs && !stagnant) + ct[icell].A_ij_il = + A2 * por_il12 / (cell_data[1].por * interlayer_tortf); + A2 /= tort2; + } + A1 = A2; + } else if (icell == count_cells) { + tort1 = tort2 = pow(cell_data[count_cells].por, -multi_Dn); + if (stagnant) + A1 = cell_data[count_cells].por / tort1; + else { + A1 = t_aq1 / (cell_data[count_cells].length * 0.5 * + cell_data[count_cells].length); + if (il_calcs && !stagnant) + ct[icell].A_ij_il = + A1 * por_il12 / (cell_data[count_cells].por * interlayer_tortf); + A1 /= tort1; + } + A2 = A1; + } else { + tort1 = pow(cell_data[icell].por, -multi_Dn); + tort2 = pow(cell_data[jcell].por, -multi_Dn); + if (stagnant) { + A1 = cell_data[icell].por / tort1; + A2 = cell_data[jcell].por / tort2; + } else { + A1 = t_aq1 / (cell_data[icell].length * 0.5 * cell_data[icell].length); + A2 = t_aq2 / (cell_data[jcell].length * 0.5 * cell_data[jcell].length); + if (il_calcs && !stagnant) { + dum = A1 * por_il12 / (cell_data[icell].por * interlayer_tortf); + dum2 = A2 * por_il12 / (cell_data[jcell].por * interlayer_tortf); + ct[icell].A_ij_il = dum * dum2 / (dum + dum2); + } + A1 /= tort1; + A2 /= tort2; + } + } + /* diffuse... */ + /* + * malloc sufficient space... + */ + k = sol_D[icell].count_spec + sol_D[jcell].count_spec; - /* Find ct[icell].mixf_il for IL diffusion. - In stagnant calc's, correct mixf by default values, A = por / tort. - In regular column, A = surface area / (0.5 * x * tort)*/ + if (ct[icell].J_ij == NULL) { + ct[icell].J_ij = + (class J_ij *)PHRQ_malloc((size_t)(k) * sizeof(class J_ij)); + ct[icell].J_ij_size = k; + } else if (k > ct[icell].J_ij_size) { + ct[icell].J_ij = (class J_ij *)PHRQ_realloc( + ct[icell].J_ij, (size_t)(k) * sizeof(class J_ij)); + ct[icell].J_ij_size = k; + } + if (ct[icell].J_ij == NULL) + malloc_error(); - tort1 = tort2 = 1.0; - ct[icell].A_ij_il = ct[icell].mixf_il = 0.0; - if (stagnant) - { - mixf /= (default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor); - if (il_calcs) - ct[icell].mixf_il = mixf * por_il12 / interlayer_tortf; - } - if (icell == 0) - { - tort1 = tort2 = pow(cell_data[1].por, -multi_Dn); - if (stagnant) - A2 = cell_data[1].por / tort2; - else - { - A2 = t_aq2 / (cell_data[1].length * 0.5 * cell_data[1].length); - if (il_calcs && !stagnant) - ct[icell].A_ij_il = A2 * por_il12 / (cell_data[1].por * interlayer_tortf); - A2 /= tort2; - } - A1 = A2; - } - else if (icell == count_cells) - { - tort1 = tort2 = pow(cell_data[count_cells].por, -multi_Dn); - if (stagnant) - A1 = cell_data[count_cells].por / tort1; - else - { - A1 = t_aq1 / (cell_data[count_cells].length * 0.5 * cell_data[count_cells].length); - if (il_calcs && !stagnant) - ct[icell].A_ij_il = A1 * por_il12 / (cell_data[count_cells].por * interlayer_tortf); - A1 /= tort1; - } - A2 = A1; - } - else - { - tort1 = pow(cell_data[icell].por, -multi_Dn); - tort2 = pow(cell_data[jcell].por, -multi_Dn); - if (stagnant) - { - A1 = cell_data[icell].por / tort1; - A2 = cell_data[jcell].por / tort2; - } - else - { - A1 = t_aq1 / (cell_data[icell].length * 0.5 * cell_data[icell].length); - A2 = t_aq2 / (cell_data[jcell].length * 0.5 * cell_data[jcell].length); - if (il_calcs && !stagnant) - { - dum = A1 * por_il12 / (cell_data[icell].por * interlayer_tortf); - dum2 = A2 * por_il12 / (cell_data[jcell].por * interlayer_tortf); - ct[icell].A_ij_il = dum * dum2 / (dum + dum2); - } - A1 /= tort1; - A2 /= tort2; - } - } - /* diffuse... */ - /* - * malloc sufficient space... - */ - k = sol_D[icell].count_spec + sol_D[jcell].count_spec; + if (ct[icell].v_m == NULL) { + ct[icell].v_m = (struct V_M *)PHRQ_malloc((size_t)(k) * sizeof(struct V_M)); + ct[icell].v_m_size = k; + } else if (k > ct[icell].v_m_size) { + ct[icell].v_m = (struct V_M *)PHRQ_realloc( + ct[icell].v_m, (size_t)(k) * sizeof(struct V_M)); + ct[icell].v_m_size = k; + } + if (ct[icell].v_m == NULL) + malloc_error(); - if (ct[icell].J_ij == NULL) - { - ct[icell].J_ij = (class J_ij *) PHRQ_malloc((size_t)(k) * sizeof(class J_ij)); - ct[icell].J_ij_size = k; - } - else if (k > ct[icell].J_ij_size) - { - ct[icell].J_ij = (class J_ij *) PHRQ_realloc(ct[icell].J_ij, (size_t)(k) * sizeof(class J_ij)); - ct[icell].J_ij_size = k; - } - if (ct[icell].J_ij == NULL) - malloc_error(); + for (i = 0; i < k; i++) { + ct[icell].J_ij[i].tot1 = ct[icell].J_ij[i].tot_stag = 0.0; + ct[icell].v_m[i].grad = 0.0; + ct[icell].v_m[i].D = 1.0; // used for gamma correction + ct[icell].v_m[i].z = 0.0; + ct[icell].v_m[i].c = 0.0; + ct[icell].v_m[i].zc = 0.0; + // ct[icell].v_m[i].Dz = 0.0; + // ct[icell].v_m[i].Dzc = 0.0; + ct[icell].v_m[i].b_ij = 0.0; + } + ct[icell].Dz2c = ct[icell].Dz2c_il = 0.0; - if (ct[icell].v_m == NULL) - { - ct[icell].v_m = (struct V_M *) PHRQ_malloc((size_t)(k) * sizeof(struct V_M)); - ct[icell].v_m_size = k; - } - else if (k > ct[icell].v_m_size) - { - ct[icell].v_m = (struct V_M *) PHRQ_realloc(ct[icell].v_m, (size_t)(k) * sizeof(struct V_M)); - ct[icell].v_m_size = k; - } - if (ct[icell].v_m == NULL) - malloc_error(); + if (il_calcs) { + /* also for interlayer cations */ + k = sol_D[icell].count_exch_spec + sol_D[jcell].count_exch_spec; - for (i = 0; i < k; i++) - { - ct[icell].J_ij[i].tot1 = ct[icell].J_ij[i].tot_stag = 0.0; - ct[icell].v_m[i].grad = 0.0; - ct[icell].v_m[i].D = 1.0; // used for gamma correction - ct[icell].v_m[i].z = 0.0; - ct[icell].v_m[i].c = 0.0; - ct[icell].v_m[i].zc = 0.0; - //ct[icell].v_m[i].Dz = 0.0; - //ct[icell].v_m[i].Dzc = 0.0; - ct[icell].v_m[i].b_ij = 0.0; - } - ct[icell].Dz2c = ct[icell].Dz2c_il = 0.0; + ct[icell].J_ij_il = (class J_ij *)free_check_null(ct[icell].J_ij_il); + ct[icell].J_ij_il = + (class J_ij *)PHRQ_malloc((size_t)k * sizeof(class J_ij)); + if (ct[icell].J_ij_il == NULL) + malloc_error(); - if (il_calcs) - { - /* also for interlayer cations */ - k = sol_D[icell].count_exch_spec + sol_D[jcell].count_exch_spec; + ct[icell].v_m_il = (struct V_M *)free_check_null(ct[icell].v_m_il); + ct[icell].v_m_il = + (struct V_M *)PHRQ_malloc((size_t)k * sizeof(struct V_M)); + if (ct[icell].v_m_il == NULL) + malloc_error(); - ct[icell].J_ij_il = (class J_ij *) free_check_null(ct[icell].J_ij_il); - ct[icell].J_ij_il = (class J_ij *) PHRQ_malloc((size_t) k * sizeof(class J_ij)); - if (ct[icell].J_ij_il == NULL) - malloc_error(); + for (i = 0; i < k; i++) { + ct[icell].J_ij_il[i].tot1 = 0.0; + ct[icell].v_m_il[i].grad = 0.0; + ct[icell].v_m_il[i].D = 0.0; + ct[icell].v_m_il[i].z = 0.0; + ct[icell].v_m_il[i].c = 0.0; + ct[icell].v_m_il[i].zc = 0.0; + ct[icell].v_m_il[i].Dz = 0.0; + ct[icell].v_m_il[i].Dzc = 0.0; + ct[icell].v_m_il[i].b_ij = 0.0; + } + } + /* + * coefficients in Eqn (1)... + */ + i = j = k = k_il = 0; + i_max = sol_D[icell].count_spec; + j_max = sol_D[jcell].count_spec; - ct[icell].v_m_il = (struct V_M *) free_check_null(ct[icell].v_m_il); - ct[icell].v_m_il = (struct V_M *) PHRQ_malloc((size_t) k * sizeof(struct V_M)); - if (ct[icell].v_m_il == NULL) - malloc_error(); + while (i < i_max || j < j_max) { + if (j == j_max || (i < i_max && strcmp(sol_D[icell].spec[i].name, + sol_D[jcell].spec[j].name) < 0)) { + /* species 'name' is only in icell */ + if (il_calcs && sol_D[icell].spec[i].type == EX) { + ct[icell].J_ij_il[k_il].name = sol_D[icell].spec[i].name; + ct[icell].v_m_il[k_il].D = + sol_D[icell] + .spec[i] + .Dwt; // .Dwt = dw * tk_corr * (visc_0_25/visc_0) + ct[icell].v_m_il[k_il].z = sol_D[icell].spec[i].z; + ct[icell].v_m_il[k_il].Dz = + ct[icell].v_m_il[k_il].D * ct[icell].v_m_il[k_il].z; + dum = sol_D[icell].spec[i].c * cec12 / (2 * ct[icell].v_m_il[k_il].z); + ct[icell].v_m_il[k_il].Dzc = ct[icell].v_m_il[k_il].Dz * dum; + ct[icell].Dz2c_il += + ct[icell].v_m_il[k_il].Dzc * ct[icell].v_m_il[k_il].z; + ct[icell].v_m_il[k_il].grad = + -sol_D[icell].spec[i].c * cec12 / + ct[icell].v_m_il[k_il].z; /* use equivalent fraction */ + k_il++; + } else { + ct[icell].J_ij[k].name = sol_D[icell].spec[i].name; + ct[icell].v_m[k].z = sol_D[icell].spec[i].z; + ct[icell].v_m[k].grad = + -sol_D[icell].spec[i].c; /* assume d log(gamma) / d log(c) = 0 */ + c1 = sol_D[icell].spec[i].c / 2; + ct[icell].v_m[k].c = c1; + if (ct[icell].v_m[k].z) + ct[icell].v_m[k].zc = ct[icell].v_m[k].z * c1; - for (i = 0; i < k; i++) - { - ct[icell].J_ij_il[i].tot1 = 0.0; - ct[icell].v_m_il[i].grad = 0.0; - ct[icell].v_m_il[i].D = 0.0; - ct[icell].v_m_il[i].z = 0.0; - ct[icell].v_m_il[i].c = 0.0; - ct[icell].v_m_il[i].zc = 0.0; - ct[icell].v_m_il[i].Dz = 0.0; - ct[icell].v_m_il[i].Dzc = 0.0; - ct[icell].v_m_il[i].b_ij = 0.0; - } - } - /* - * coefficients in Eqn (1)... - */ - i = j = k = k_il = 0; - i_max = sol_D[icell].count_spec; - j_max = sol_D[jcell].count_spec; + if (dV_dcell && ct[icell].v_m[k].z && !fix_current) { + // compare diffusive and electromotive forces + dum = ct[icell].v_m[k].grad; + if (icell == 0) + dum2 = (cell_data[1].potV - cell_data[0].potV) / + (cell_data[1].length / 2); + else if (icell == count_cells) + dum2 = (cell_data[count_cells + 1].potV - + cell_data[count_cells].potV) / + (cell_data[count_cells].length / 2); + else + dum2 = (cell_data[jcell].potV - cell_data[icell].potV) / + ((cell_data[jcell].length + cell_data[icell].length) / 2); + dum2 *= F_Re3 / tk_x2 * ct[icell].v_m[k].z * c1; + if (dum + dum2 > 0) { + // step out: no transport against the dV_dcell gradient if c = 0 in + // jcell... + if (i < i_max) + i++; + continue; + } + } - while (i < i_max || j < j_max) - { - if (j == j_max - || (i < i_max && strcmp(sol_D[icell].spec[i].name, sol_D[jcell].spec[j].name) < 0)) - { - /* species 'name' is only in icell */ - if (il_calcs && sol_D[icell].spec[i].type == EX) - { - ct[icell].J_ij_il[k_il].name = sol_D[icell].spec[i].name; - ct[icell].v_m_il[k_il].D = sol_D[icell].spec[i].Dwt; - ct[icell].v_m_il[k_il].z = sol_D[icell].spec[i].z; - ct[icell].v_m_il[k_il].Dz = ct[icell].v_m_il[k_il].D * ct[icell].v_m_il[k_il].z; - dum = sol_D[icell].spec[i].c * cec12 / (2 * ct[icell].v_m_il[k_il].z); - ct[icell].v_m_il[k_il].Dzc = ct[icell].v_m_il[k_il].Dz * dum; - ct[icell].Dz2c_il += ct[icell].v_m_il[k_il].Dzc * ct[icell].v_m_il[k_il].z; - ct[icell].v_m_il[k_il].grad = -sol_D[icell].spec[i].c * cec12 / ct[icell].v_m_il[k_il].z; /* use equivalent fraction */ - k_il++; - } - else - { - ct[icell].J_ij[k].name = sol_D[icell].spec[i].name; - ct[icell].v_m[k].z = sol_D[icell].spec[i].z; - ct[icell].v_m[k].grad = -sol_D[icell].spec[i].c; /* assume d log(gamma) / d log(c) = 0 */ - c1 = sol_D[icell].spec[i].c / 2; - ct[icell].v_m[k].c = c1; - if (ct[icell].v_m[k].z) - ct[icell].v_m[k].zc = ct[icell].v_m[k].z * c1; + g_i = g_j = 0; + if (ct[icell].dl_s > 0) { + if (dl_aq1) { + for (it_sc = s_charge_p1.begin(); it_sc != s_charge_p1.end(); + it_sc++) { + g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; + } + g_i *= sol_D[icell].spec[i].erm_ddl; + if (sol_D[icell].spec[i].dw_a_v_dif) + g_i *= pow(ct[icell].visc1, + sol_D[icell] + .spec[i] + .dw_a_v_dif); // .visc1 = viscos_0 / DDL_visc + } + if (dl_aq2) { + for (it_sc = s_charge_p2.begin(); it_sc != s_charge_p2.end(); + it_sc++) { + if (ct[icell].v_m[k].z == 0 || only_counter) { + g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; + } else { + if (abs(ct[icell].v_m[k].z) == 1) + // there is always H+ and OH-... + g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; + else { + dum1 = it_sc->Get_mass_water() / t_aq2; + dum2 = it_sc->Get_z_gMCD_map()[1] / dum1; + g_j += pow(dum2, ct[icell].v_m[k].z) * dum1; + } + } + } + g_j *= sol_D[icell].spec[i].erm_ddl; + if (sol_D[icell].spec[i].dw_a_v_dif) + g_j *= pow(ct[icell].visc2, sol_D[icell].spec[i].dw_a_v_dif); + } + } - if (dV_dcell && ct[icell].v_m[k].z && !fix_current) - { - // compare diffusive and electromotive forces - dum = ct[icell].v_m[k].grad; - if (icell == 0) - dum2 = (cell_data[1].potV - cell_data[0].potV) / (cell_data[1].length / 2); - else if (icell == count_cells) - dum2 = (cell_data[count_cells + 1].potV - cell_data[count_cells].potV) / (cell_data[count_cells].length / 2); - else - dum2 = (cell_data[jcell].potV - cell_data[icell].potV) / ((cell_data[jcell].length + cell_data[icell].length) / 2); - dum2 *= F_Re3 / tk_x2 * ct[icell].v_m[k].z * c1; - if (dum + dum2 > 0) - { - // step out: no transport against the dV_dcell gradient if c = 0 in jcell... - if (i < i_max) - i++; - continue; - } - } + b_i = A1 * sol_D[icell] + .spec[i] + .Dwt; // .Dwt = dw * tk_corr * (visc_0_25/visc_0) * + // (visc_0 / visc)**dw_a_v_dif + b_j = A2; + if (sol_D[icell].tk_x == sol_D[jcell].tk_x) + b_j *= sol_D[icell].spec[i].Dwt; + else { + dum2 = viscos_0_25 / sol_D[jcell].viscos_0; + if (sol_D[icell].spec[i].dw_t) + dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - + sol_D[icell].spec[i].dw_t / 298.15); + if (sol_D[icell].spec[i].dw_a_v_dif) + dum2 *= pow(sol_D[jcell].viscos_0 / sol_D[jcell].viscos, + sol_D[icell].spec[i].dw_a_v_dif); + b_j *= sol_D[icell].spec[i].Dw * dum2; + } + if (sol_D[icell].spec[i].dw_a_v_dif) + b_j *= pow(sol_D[jcell].viscos_f / sol_D[icell].viscos_f, + sol_D[icell].spec[i].dw_a_v_dif); + calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, + stagnant); - g_i = g_j = 0; - if (ct[icell].dl_s > 0) - { - if (dl_aq1) - { - for (it_sc = s_charge_p1.begin(); it_sc != s_charge_p1.end(); it_sc++) - { - g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; - } - dum = ct[icell].visc1; - if (sol_D[icell].spec[i].dw_a_v_dif) - dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); - g_i *= sol_D[icell].spec[i].erm_ddl / dum; - //g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; - } - if (dl_aq2) - { - for (it_sc = s_charge_p2.begin(); it_sc != s_charge_p2.end(); it_sc++) - { - if (ct[icell].v_m[k].z == 0 || only_counter) - { - g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; - } - else - { - if (abs(ct[icell].v_m[k].z) == 1) - // there is always H+ and OH-... - g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; - else - { - dum1 = it_sc->Get_mass_water() / t_aq2; - dum2 = it_sc->Get_z_gMCD_map()[1] / dum1; - g_j += pow(dum2, ct[icell].v_m[k].z) * dum1; - } - } - } - dum = ct[icell].visc2; - if (sol_D[icell].spec[i].dw_a_v_dif) - dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); - g_j *= sol_D[icell].spec[i].erm_ddl / dum; - //g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2; - } - } + k++; + } + if (i < i_max) + i++; + } - b_i = A1 * sol_D[icell].spec[i].Dwt; - b_j = A2; - if (sol_D[icell].tk_x == sol_D[jcell].tk_x) - b_j *= sol_D[icell].spec[i].Dwt; - else - { - dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f0; - dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x); - dum2 *= sol_D[jcell].viscos_f0; - b_j *= dum2; - } - if (sol_D[icell].spec[i].dw_a_v_dif) - b_j *= pow(sol_D[jcell].viscos_f / sol_D[icell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif); - calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); + else if (i == i_max || + (j < j_max && strcmp(sol_D[icell].spec[i].name, + sol_D[jcell].spec[j].name) > 0)) { + /* species 'name' is only in jcell */ + if (il_calcs && sol_D[jcell].spec[j].type == EX) { + ct[icell].J_ij_il[k_il].name = sol_D[jcell].spec[j].name; + ct[icell].v_m_il[k_il].D = sol_D[jcell].spec[j].Dwt; + ct[icell].v_m_il[k_il].z = sol_D[jcell].spec[j].z; + ct[icell].v_m_il[k_il].Dz = + ct[icell].v_m_il[k_il].D * ct[icell].v_m_il[k_il].z; + ct[icell].v_m_il[k_il].Dzc = ct[icell].v_m_il[k_il].Dz * + sol_D[jcell].spec[j].c * cec12 / + (2 * ct[icell].v_m_il[k_il].z); + ct[icell].Dz2c_il += + ct[icell].v_m_il[k_il].Dzc * ct[icell].v_m_il[k_il].z; + ct[icell].v_m_il[k_il].grad = + sol_D[jcell].spec[j].c * cec12 / + ct[icell].v_m_il[k_il].z; /* use equivalent fraction */ + k_il++; + } else { + ct[icell].J_ij[k].name = sol_D[jcell].spec[j].name; + ct[icell].v_m[k].z = sol_D[jcell].spec[j].z; + ct[icell].v_m[k].grad = + sol_D[jcell].spec[j].c; /* assume d log(gamma) / d log(c) = 0 */ + c2 = sol_D[jcell].spec[j].c / 2; + ct[icell].v_m[k].c = c2; + if (ct[icell].v_m[k].z) + ct[icell].v_m[k].zc = ct[icell].v_m[k].z * c2; - k++; - } - if (i < i_max) - i++; - } + if (dV_dcell && ct[icell].v_m[k].z && !fix_current) { + // compare diffuse and electromotive forces + dum = ct[icell].v_m[k].grad; + if (icell == 0) + dum2 = (cell_data[1].potV - cell_data[0].potV) / + (cell_data[1].length / 2); + else if (icell == count_cells) + dum2 = (cell_data[count_cells + 1].potV - + cell_data[count_cells].potV) / + (cell_data[count_cells].length / 2); + else + dum2 = (cell_data[jcell].potV - cell_data[icell].potV) / + ((cell_data[jcell].length + cell_data[icell].length) / 2); + dum2 *= F_Re3 / tk_x2 * ct[icell].v_m[k].z * c2; + // don't transport unavailable moles against the gradient + if (dum + dum2 < 0) { + // step out... + if (j < j_max) + j++; + continue; + } + } + g_i = g_j = 0; + if (ct[icell].dl_s > 0) { + if (dl_aq1) { + for (it_sc = s_charge_p1.begin(); it_sc != s_charge_p1.end(); + it_sc++) { + if (ct[icell].v_m[k].z == 0 || only_counter) { + g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; + } else { + if (abs(ct[icell].v_m[k].z) == 1) + // there is always H+ and OH-... + g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; + else { + dum1 = it_sc->Get_mass_water() / t_aq1; + dum2 = it_sc->Get_z_gMCD_map()[1] / dum1; + g_i += pow(dum2, ct[icell].v_m[k].z) * dum1; + } + } + } + g_i *= sol_D[jcell].spec[j].erm_ddl; + if (sol_D[jcell].spec[j].dw_a_v_dif) + g_i *= pow(ct[icell].visc1, sol_D[jcell].spec[j].dw_a_v_dif); + } + if (dl_aq2) { + for (it_sc = s_charge_p2.begin(); it_sc != s_charge_p2.end(); + it_sc++) { + g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; + } + g_j *= sol_D[jcell].spec[j].erm_ddl; + if (sol_D[jcell].spec[j].dw_a_v_dif) + g_j *= pow(ct[jcell].visc2, sol_D[jcell].spec[j].dw_a_v_dif); + } + } + b_i = A1; + b_j = A2 * sol_D[jcell].spec[j].Dwt; + if (sol_D[icell].tk_x == sol_D[jcell].tk_x) + b_i *= sol_D[jcell].spec[j].Dwt; + else { + dum2 = viscos_0_25 / sol_D[icell].viscos_0; + if (sol_D[jcell].spec[j].dw_t) + dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - + sol_D[jcell].spec[j].dw_t / 298.15); + if (sol_D[jcell].spec[j].dw_a_v_dif) + dum2 *= pow(sol_D[icell].viscos_0 / sol_D[icell].viscos, + sol_D[jcell].spec[j].dw_a_v_dif); + b_i *= sol_D[jcell].spec[j].Dw * dum2; + } + if (sol_D[icell].spec[i].dw_a_v_dif) + b_i *= pow(sol_D[icell].viscos_f / sol_D[jcell].viscos_f, + sol_D[icell].spec[i].dw_a_v_dif); - else if (i == i_max || - (j < j_max && strcmp(sol_D[icell].spec[i].name, sol_D[jcell].spec[j].name) > 0)) - { - /* species 'name' is only in jcell */ - if (il_calcs && sol_D[jcell].spec[j].type == EX) - { - ct[icell].J_ij_il[k_il].name = sol_D[jcell].spec[j].name; - ct[icell].v_m_il[k_il].D = sol_D[jcell].spec[j].Dwt; - ct[icell].v_m_il[k_il].z = sol_D[jcell].spec[j].z; - ct[icell].v_m_il[k_il].Dz = ct[icell].v_m_il[k_il].D * ct[icell].v_m_il[k_il].z; - ct[icell].v_m_il[k_il].Dzc = ct[icell].v_m_il[k_il].Dz * sol_D[jcell].spec[j].c * - cec12 / (2 * ct[icell].v_m_il[k_il].z); - ct[icell].Dz2c_il += ct[icell].v_m_il[k_il].Dzc * ct[icell].v_m_il[k_il].z; - ct[icell].v_m_il[k_il].grad = sol_D[jcell].spec[j].c * cec12 / ct[icell].v_m_il[k_il].z; /* use equivalent fraction */ - k_il++; - } - else - { - ct[icell].J_ij[k].name = sol_D[jcell].spec[j].name; - ct[icell].v_m[k].z = sol_D[jcell].spec[j].z; - ct[icell].v_m[k].grad = sol_D[jcell].spec[j].c; /* assume d log(gamma) / d log(c) = 0 */ - c2 = sol_D[jcell].spec[j].c / 2; - ct[icell].v_m[k].c = c2; - if (ct[icell].v_m[k].z) - ct[icell].v_m[k].zc = ct[icell].v_m[k].z * c2; + calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, + stagnant); - if (dV_dcell && ct[icell].v_m[k].z && !fix_current) - { - // compare diffuse and electromotive forces - dum = ct[icell].v_m[k].grad; - if (icell == 0) - dum2 = (cell_data[1].potV - cell_data[0].potV) / (cell_data[1].length / 2); - else if (icell == count_cells) - dum2 = (cell_data[count_cells + 1].potV - cell_data[count_cells].potV) / (cell_data[count_cells].length / 2); - else - dum2 = (cell_data[jcell].potV - cell_data[icell].potV) / ((cell_data[jcell].length + cell_data[icell].length) / 2); - dum2 *= F_Re3 / tk_x2 * ct[icell].v_m[k].z * c2; - // don't transport unavailable moles against the gradient - if (dum + dum2 < 0) - { - // step out... - if (j < j_max) - j++; - continue; - } - } - g_i = g_j = 0; - if (ct[icell].dl_s > 0) - { - if (dl_aq1) - { - for (it_sc = s_charge_p1.begin(); it_sc != s_charge_p1.end(); it_sc++) - { - if (ct[icell].v_m[k].z == 0 || only_counter) - { - g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; - } - else - { - if (abs(ct[icell].v_m[k].z) == 1) - // there is always H+ and OH-... - g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; - else - { - dum1 = it_sc->Get_mass_water() / t_aq1; - dum2 = it_sc->Get_z_gMCD_map()[1] / dum1; - g_i += pow(dum2, ct[icell].v_m[k].z) * dum1; - } - } - } - dum = ct[icell].visc1; - if (sol_D[jcell].spec[j].dw_a_v_dif) - dum = pow(dum, sol_D[icell].spec[j].dw_a_v_dif); - g_i *= sol_D[jcell].spec[j].erm_ddl / dum; - //g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1; - } - if (dl_aq2) - { - for (it_sc = s_charge_p2.begin(); it_sc != s_charge_p2.end(); it_sc++) - { - g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; - } + k++; + } + if (j < j_max) + j++; + } else if (strcmp(sol_D[icell].spec[i].name, sol_D[jcell].spec[j].name) == + 0) { + /* species 'name' is in both cells */ + if (il_calcs && sol_D[icell].spec[i].type == EX) { + ct[icell].J_ij_il[k_il].name = sol_D[icell].spec[i].name; + if (sol_D[icell].spec[i].Dwt == 0 || sol_D[jcell].spec[j].Dwt == 0) + ct[icell].v_m_il[k_il].D = 0.0; + else + ct[icell].v_m_il[k_il].D = + (sol_D[icell].spec[i].Dwt + sol_D[jcell].spec[j].Dwt) / 2; - dum = ct[icell].visc2; - if (sol_D[jcell].spec[j].dw_a_v_dif) - dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif); - g_j *= sol_D[jcell].spec[j].erm_ddl / dum; - //g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; - } - } - b_i = A1; - b_j = A2 * sol_D[jcell].spec[j].Dwt; - if (sol_D[icell].tk_x == sol_D[jcell].tk_x) - b_i *= sol_D[jcell].spec[j].Dwt; - else - { - dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f0; - dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x); - dum2 *= sol_D[icell].viscos_f0; - b_i *= dum2; - } - if (sol_D[icell].spec[i].dw_a_v_dif) - b_i *= pow(sol_D[icell].viscos_f / sol_D[jcell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif); + ct[icell].v_m_il[k_il].z = sol_D[icell].spec[i].z; + ct[icell].v_m_il[k_il].Dz = + ct[icell].v_m_il[k_il].D * ct[icell].v_m_il[k_il].z; + ct[icell].v_m_il[k_il].Dzc = + ct[icell].v_m_il[k_il].Dz * + (sol_D[icell].spec[i].c + sol_D[jcell].spec[j].c) * cec12 / + ct[icell].v_m_il[k_il].z; + ct[icell].Dz2c_il += + ct[icell].v_m_il[k_il].Dzc * ct[icell].v_m_il[k_il].z; + ct[icell].v_m_il[k_il].grad = + (sol_D[jcell].spec[j].c - sol_D[icell].spec[i].c) * cec12 / + ct[icell].v_m_il[k_il].z; /* use equivalent fraction */ + k_il++; + } else { + ct[icell].J_ij[k].name = sol_D[icell].spec[i].name; + ct[icell].v_m[k].z = sol_D[icell].spec[i].z; + ct[icell].v_m[k].grad = + (sol_D[jcell].spec[j].c - sol_D[icell].spec[i].c); + c1 = sol_D[icell].spec[i].c / 2; + c2 = sol_D[jcell].spec[j].c / 2; + ct[icell].v_m[k].c = c1 + c2; + if (ct[icell].v_m[k].z) + ct[icell].v_m[k].zc = ct[icell].v_m[k].z * ct[icell].v_m[k].c; - calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); + if (dV_dcell && ct[icell].v_m[k].z && !fix_current && !implicit) { + // compare diffuse and electromotive forces + dum = ct[icell].v_m[k].grad; + if (icell == 0) + dum2 = (cell_data[1].potV - cell_data[0].potV) / + (cell_data[1].length / 2); + else if (icell == count_cells) + dum2 = (cell_data[count_cells + 1].potV - + cell_data[count_cells].potV) / + (cell_data[count_cells].length / 2); + else + dum2 = (cell_data[jcell].potV - cell_data[icell].potV) / + ((cell_data[jcell].length + cell_data[icell].length) / 2); + dum2 *= F_Re3 / tk_x2 * ct[icell].v_m[k].z * (c1 + c2); + // don't transport unavailable moles against the gradient + if (fabs(dum) < fabs(dum2) && + ((dum2 >= 0 && sol_D[jcell].spec[j].c * aq2 < 1e-12) || + (dum2 <= 0 && sol_D[icell].spec[i].c * aq1 < 1e-12))) { + // step out: + if (i < i_max) + i++; + if (j < j_max) + j++; + continue; + } + } + g_i = g_j = 0; + if (ct[icell].dl_s > 0) { + if (dl_aq1) { + for (it_sc = s_charge_p1.begin(); it_sc != s_charge_p1.end(); + it_sc++) { + g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; + } + g_i *= sol_D[icell].spec[i].erm_ddl; + if (sol_D[icell].spec[i].dw_a_v_dif) + g_i *= pow(ct[icell].visc1, sol_D[icell].spec[i].dw_a_v_dif); + } + if (dl_aq2) { + for (it_sc = s_charge_p2.begin(); it_sc != s_charge_p2.end(); + it_sc++) { + g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; + } + g_j *= sol_D[jcell].spec[j].erm_ddl; + if (sol_D[jcell].spec[j].dw_a_v_dif) + g_j *= pow(ct[jcell].visc2, sol_D[jcell].spec[j].dw_a_v_dif); + } + } + b_i = A1 * sol_D[icell].spec[i].Dwt; + b_j = A2 * sol_D[jcell].spec[j].Dwt; + calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, + stagnant); - k++; - } - if (j < j_max) - j++; - } - else if (strcmp(sol_D[icell].spec[i].name, sol_D[jcell].spec[j].name) == 0) - { - /* species 'name' is in both cells */ - if (il_calcs && sol_D[icell].spec[i].type == EX) - { - ct[icell].J_ij_il[k_il].name = sol_D[icell].spec[i].name; - if (sol_D[icell].spec[i].Dwt == 0 || sol_D[jcell].spec[j].Dwt == 0) - ct[icell].v_m_il[k_il].D = 0.0; - else - ct[icell].v_m_il[k_il].D = - (sol_D[icell].spec[i].Dwt + sol_D[jcell].spec[j].Dwt) / 2; + // ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm; // appt: + // this could give an incorrect large factor for implicit if (fabs(ddlm) + // > 1e-10) ct[icell].v_m[k].grad *= (1 + (sol_D[jcell].spec[j].lg - + //sol_D[icell].spec[i].lg) / ddlm); + ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm; + dum1 = sol_D[jcell].spec[j].lg - sol_D[icell].spec[i].lg; + dum = 1; + if (ddlm) + dum += dum1 / ddlm; + if (dum > 0.2 && dum < 2.25) { + ct[icell].v_m[k].grad *= dum; + if (implicit) + ct[icell].v_m[k].D = dum; + } + // if (ct[icell].v_m[k].b_ij > max_b) + // max_b = ct[icell].v_m[k].b_ij; + k++; + } + if (i < i_max) + i++; + if (j < j_max) + j++; + } + } + if (!dV_dcell && !ct[icell].Dz2c) + k = 0; + ct[icell].J_ij_count_spec = i_max = k; + ct[icell].J_ij_il_count_spec = k_il; + if (icell == count_cells) + ct[jcell].J_ij_count_spec = ct[icell].J_ij_count_spec; - ct[icell].v_m_il[k_il].z = sol_D[icell].spec[i].z; - ct[icell].v_m_il[k_il].Dz = ct[icell].v_m_il[k_il].D * ct[icell].v_m_il[k_il].z; - ct[icell].v_m_il[k_il].Dzc = ct[icell].v_m_il[k_il].Dz * (sol_D[icell].spec[i].c + - sol_D[jcell].spec[j].c) * cec12 / ct[icell].v_m_il[k_il].z; - ct[icell].Dz2c_il += ct[icell].v_m_il[k_il].Dzc * ct[icell].v_m_il[k_il].z; - ct[icell].v_m_il[k_il].grad = (sol_D[jcell].spec[j].c - sol_D[icell].spec[i].c) * - cec12 / ct[icell].v_m_il[k_il].z; /* use equivalent fraction */ - k_il++; - } - else - { - ct[icell].J_ij[k].name = sol_D[icell].spec[i].name; - ct[icell].v_m[k].z = sol_D[icell].spec[i].z; - ct[icell].v_m[k].grad = (sol_D[jcell].spec[j].c - sol_D[icell].spec[i].c); - c1 = sol_D[icell].spec[i].c / 2; - c2 = sol_D[jcell].spec[j].c / 2; - ct[icell].v_m[k].c = c1 + c2; - if (ct[icell].v_m[k].z) - ct[icell].v_m[k].zc = ct[icell].v_m[k].z * ct[icell].v_m[k].c; + if (implicit && stagnant < 2) + return (max_b); + /* + * fill in J_ij... + */ + if (dV_dcell) { + current_cells[icell].ele = current_cells[icell].dif = 0; + for (i = 0; i < ct[icell].J_ij_count_spec; i++) { + if (!ct[icell].v_m[i].z) + continue; + current_cells[icell].ele -= + ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * ct[icell].v_m[i].zc; + current_cells[icell].dif -= + ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * ct[icell].v_m[i].grad; + } + current_cells[icell].R = tk_x2 / (current_cells[icell].ele * F_Re3); + sum_R += current_cells[icell].R; + sum_Rd += (current_cells[0].dif - current_cells[icell].dif) * + current_cells[icell].R; + return (il_calcs); + } - if (dV_dcell && ct[icell].v_m[k].z && !fix_current && !implicit) - { - // compare diffuse and electromotive forces - dum = ct[icell].v_m[k].grad; - if (icell == 0) - dum2 = (cell_data[1].potV - cell_data[0].potV) / (cell_data[1].length / 2); - else if (icell == count_cells) - dum2 = (cell_data[count_cells + 1].potV - cell_data[count_cells].potV) / (cell_data[count_cells].length / 2); - else - dum2 = (cell_data[jcell].potV - cell_data[icell].potV) / ((cell_data[jcell].length + cell_data[icell].length) / 2); - dum2 *= F_Re3 / tk_x2 * ct[icell].v_m[k].z * (c1 + c2); - // don't transport unavailable moles against the gradient - if (fabs(dum) < fabs(dum2) && - ((dum2 >= 0 && sol_D[jcell].spec[j].c * aq2 < 1e-12) || - (dum2 <= 0 && sol_D[icell].spec[i].c * aq1 < 1e-12))) - { - // step out: - if (i < i_max) - i++; - if (j < j_max) - j++; - continue; - } - } - g_i = g_j = 0; - if (ct[icell].dl_s > 0) - { - if (dl_aq1) - { - for (it_sc = s_charge_p1.begin(); it_sc != s_charge_p1.end(); it_sc++) - { - g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; - } - dum = ct[icell].visc1; - if (sol_D[icell].spec[i].dw_a_v_dif) - dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); - g_i *= sol_D[icell].spec[i].erm_ddl / dum; - //g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; - } - if (dl_aq2) - { - for (it_sc = s_charge_p2.begin(); it_sc != s_charge_p2.end(); it_sc++) - { - g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; - } - dum = ct[icell].visc2; - if (sol_D[jcell].spec[j].dw_a_v_dif) - dum = pow(dum, sol_D[jcell].spec[j].dw_a_v_dif); - g_j *= sol_D[jcell].spec[j].erm_ddl / dum; - //g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; - } - } - b_i = A1 * sol_D[icell].spec[i].Dwt; - b_j = A2 * sol_D[jcell].spec[j].Dwt; - calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); - - //ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm; // appt: this could give an incorrect large factor for implicit - //if (fabs(ddlm) > 1e-10) - // ct[icell].v_m[k].grad *= (1 + (sol_D[jcell].spec[j].lg - sol_D[icell].spec[i].lg) / ddlm); - ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm; - dum1 = sol_D[jcell].spec[j].lg - sol_D[icell].spec[i].lg; - dum = 1; - if (ddlm) - dum += dum1 / ddlm; - if (dum > 0.2 && dum < 2.25) - { - ct[icell].v_m[k].grad *= dum; - if (implicit) - ct[icell].v_m[k].D = dum; - } - //if (ct[icell].v_m[k].b_ij > max_b) - // max_b = ct[icell].v_m[k].b_ij; - k++; - } - if (i < i_max) - i++; - if (j < j_max) - j++; - } - } - if (!dV_dcell && !ct[icell].Dz2c) - k = 0; - ct[icell].J_ij_count_spec = i_max = k; - ct[icell].J_ij_il_count_spec = k_il; - if (icell == count_cells) - ct[jcell].J_ij_count_spec = ct[icell].J_ij_count_spec; - - if (implicit && stagnant < 2) - return(max_b); - /* - * fill in J_ij... - */ - if (dV_dcell) - { - current_cells[icell].ele = current_cells[icell].dif = 0; - for (i = 0; i < ct[icell].J_ij_count_spec; i++) - { - if (!ct[icell].v_m[i].z) - continue; - current_cells[icell].ele -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * - ct[icell].v_m[i].zc; - current_cells[icell].dif -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * - ct[icell].v_m[i].grad; - } - current_cells[icell].R = tk_x2 / (current_cells[icell].ele * F_Re3); - sum_R += current_cells[icell].R; - sum_Rd += (current_cells[0].dif - current_cells[icell].dif) * current_cells[icell].R; - return(il_calcs); - } - - // dV_dcell, 2nd pass, current_x has been calculated, and - // voltage was adapted to give equal current in the cells. + // dV_dcell, 2nd pass, current_x has been calculated, and + // voltage was adapted to give equal current in the cells. dV_dcell2: - //ct[icell].J_ij_sum = 0; - Sum_zM = 0.0; + // ct[icell].J_ij_sum = 0; + Sum_zM = 0.0; - for (i = 0; i < ct[icell].J_ij_count_spec; i++) - { - if (ct[icell].v_m[i].z) - Sum_zM += ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * ct[icell].v_m[i].grad; - } - std::map J_map; - for (i = 0; i < ct[icell].J_ij_count_spec; i++) - { - class J_ij_save J_save; - ct[icell].J_ij[i].tot1 = -ct[icell].v_m[i].grad; - J_save.flux_c = ct[icell].J_ij[i].tot1; - ct[icell].J_ij[i].charge = ct[icell].v_m[i].z; - if (!dV_dcell && ct[icell].v_m[i].z && ct[icell].Dz2c > 0) - { - ct[icell].J_ij[i].tot1 += Sum_zM * ct[icell].v_m[i].zc / ct[icell].Dz2c; - } - J_save.flux_t = ct[icell].J_ij[i].tot1; - if (stagnant) - { - ct[icell].J_ij[i].tot1 *= ct[icell].v_m[i].b_ij * 2 * mixf; - J_save.flux_c *= ct[icell].v_m[i].b_ij * 2 * mixf; - J_save.flux_t *= ct[icell].v_m[i].b_ij * 2 * mixf; - } - else - { - ct[icell].J_ij[i].tot1 *= ct[icell].v_m[i].b_ij * DDt; - J_save.flux_c *= ct[icell].v_m[i].b_ij * DDt; - J_save.flux_t *= ct[icell].v_m[i].b_ij * DDt; - } - J_map[ct[icell].J_ij[i].name] = J_save; - ct[icell].J_ij[i].tot2 = ct[icell].J_ij[i].tot1; - //ct[icell].J_ij_sum += ct[icell].v_m[i].z * ct[icell].J_ij[i].tot1; - } - cell_J_ij[icell] = J_map; - // assure that icell and jcell have dl water when checking negative conc's in MCD - ct[icell].dl_s = dl_aq1; - ct[jcell].dl_s = dl_aq2; + for (i = 0; i < ct[icell].J_ij_count_spec; i++) { + if (ct[icell].v_m[i].z) + Sum_zM += + ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * ct[icell].v_m[i].grad; + } + std::map J_map; + for (i = 0; i < ct[icell].J_ij_count_spec; i++) { + class J_ij_save J_save; + ct[icell].J_ij[i].tot1 = -ct[icell].v_m[i].grad; + J_save.flux_c = ct[icell].J_ij[i].tot1; + ct[icell].J_ij[i].charge = ct[icell].v_m[i].z; + if (!dV_dcell && ct[icell].v_m[i].z && ct[icell].Dz2c > 0) { + ct[icell].J_ij[i].tot1 += Sum_zM * ct[icell].v_m[i].zc / ct[icell].Dz2c; + } + J_save.flux_t = ct[icell].J_ij[i].tot1; + if (stagnant) { + ct[icell].J_ij[i].tot1 *= ct[icell].v_m[i].b_ij * 2 * mixf; + J_save.flux_c *= ct[icell].v_m[i].b_ij * 2 * mixf; + J_save.flux_t *= ct[icell].v_m[i].b_ij * 2 * mixf; + } else { + ct[icell].J_ij[i].tot1 *= ct[icell].v_m[i].b_ij * DDt; + J_save.flux_c *= ct[icell].v_m[i].b_ij * DDt; + J_save.flux_t *= ct[icell].v_m[i].b_ij * DDt; + } + J_map[ct[icell].J_ij[i].name] = J_save; + ct[icell].J_ij[i].tot2 = ct[icell].J_ij[i].tot1; + // ct[icell].J_ij_sum += ct[icell].v_m[i].z * ct[icell].J_ij[i].tot1; + } + cell_J_ij[icell] = J_map; + // assure that icell and jcell have dl water when checking negative conc's in + // MCD + ct[icell].dl_s = dl_aq1; + ct[jcell].dl_s = dl_aq2; - if (dV_dcell) - { - //ct[icell].J_ij_sum = 0; - dV = cell_data[jcell].potV - cell_data[icell].potV; - dum = dV * F_Re3 / tk_x2; - // perhaps adapt dV for getting equal current... - //current_cells[icell].ele = current_cells[icell].dif = 0; - //for (i = 0; i < ct[icell].J_ij_count_spec; i++) - //{ - // if (!ct[icell].v_m[i].z) - // continue; - // current_cells[icell].ele -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * - // ct[icell].v_m[i].zc * dum; - // current_cells[icell].dif -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * - // ct[icell].v_m[i].grad; - //} - //dum1 = (current_x - current_cells[icell].dif) / current_cells[icell].ele; - //if (isnan(dum1)) - // dum1 = 1; - //dum *= dum1; - for (i = 0; i < ct[icell].J_ij_count_spec; i++) - { - if (!ct[icell].v_m[i].z) - continue; - ct[icell].J_ij[i].tot1 -= ct[icell].v_m[i].b_ij * - ct[icell].v_m[i].zc * dum * DDt; - ct[icell].J_ij[i].tot2 = ct[icell].J_ij[i].tot1; - //ct[icell].J_ij_sum += ct[icell].v_m[i].z * ct[icell].J_ij[i].tot1; - } - current_A = current_x * F_C_MOL; - } - /* - * calculate interlayer mass transfer... - */ - if (il_calcs && ct[icell].Dz2c_il != 0 && ct[icell].J_ij_il_count_spec > 0) - { - cxxExchange *ex_ptr1 = Utilities::Rxn_find(Rxn_exchange_map, icell); - cxxExchange *ex_ptr2 = Utilities::Rxn_find(Rxn_exchange_map, jcell); - Sum_zM = 0.0; - i_max = k_il = ct[icell].J_ij_il_count_spec; - for (i = 0; i < i_max; i++) - Sum_zM += ct[icell].v_m_il[i].Dz * ct[icell].v_m_il[i].grad; - for (i = 0; i < i_max; i++) - { - ct[icell].J_ij_il[i].tot1 = -ct[icell].v_m_il[i].D * ct[icell].v_m_il[i].grad + - Sum_zM * ct[icell].v_m_il[i].Dzc / ct[icell].Dz2c_il; - if (stagnant) - ct[icell].J_ij_il[i].tot1 *= ct[icell].mixf_il; - else - ct[icell].J_ij_il[i].tot1 *= ct[icell].A_ij_il * DDt; - //ct[icell].J_ij_sum += ct[icell].v_m_il[i].z * ct[icell].J_ij_il[i].tot1; - ct[icell].J_ij_il[i].tot2 = ct[icell].J_ij_il[i].tot1; - // ct[icell].J_ij_il[i].charge = ct[icell].v_m_il[i].z; // appt not used now - } + if (dV_dcell) { + // ct[icell].J_ij_sum = 0; + dV = cell_data[jcell].potV - cell_data[icell].potV; + dum = dV * F_Re3 / tk_x2; + // perhaps adapt dV for getting equal current... + // current_cells[icell].ele = current_cells[icell].dif = 0; + // for (i = 0; i < ct[icell].J_ij_count_spec; i++) + //{ + // if (!ct[icell].v_m[i].z) + // continue; + // current_cells[icell].ele -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * + // ct[icell].v_m[i].zc * dum; + // current_cells[icell].dif -= ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * + // ct[icell].v_m[i].grad; + //} + // dum1 = (current_x - current_cells[icell].dif) / current_cells[icell].ele; + // if (isnan(dum1)) + // dum1 = 1; + // dum *= dum1; + for (i = 0; i < ct[icell].J_ij_count_spec; i++) { + if (!ct[icell].v_m[i].z) + continue; + ct[icell].J_ij[i].tot1 -= + ct[icell].v_m[i].b_ij * ct[icell].v_m[i].zc * dum * DDt; + ct[icell].J_ij[i].tot2 = ct[icell].J_ij[i].tot1; + // ct[icell].J_ij_sum += ct[icell].v_m[i].z * ct[icell].J_ij[i].tot1; + } + current_A = current_x * F_C_MOL; + } + /* + * calculate interlayer mass transfer... + */ + if (il_calcs && ct[icell].Dz2c_il != 0 && ct[icell].J_ij_il_count_spec > 0) { + cxxExchange *ex_ptr1 = Utilities::Rxn_find(Rxn_exchange_map, icell); + cxxExchange *ex_ptr2 = Utilities::Rxn_find(Rxn_exchange_map, jcell); + Sum_zM = 0.0; + i_max = k_il = ct[icell].J_ij_il_count_spec; + for (i = 0; i < i_max; i++) + Sum_zM += ct[icell].v_m_il[i].Dz * ct[icell].v_m_il[i].grad; + for (i = 0; i < i_max; i++) { + ct[icell].J_ij_il[i].tot1 = + -ct[icell].v_m_il[i].D * ct[icell].v_m_il[i].grad + + Sum_zM * ct[icell].v_m_il[i].Dzc / ct[icell].Dz2c_il; + if (stagnant) + ct[icell].J_ij_il[i].tot1 *= ct[icell].mixf_il; + else + ct[icell].J_ij_il[i].tot1 *= ct[icell].A_ij_il * DDt; + // ct[icell].J_ij_sum += ct[icell].v_m_il[i].z * + // ct[icell].J_ij_il[i].tot1; + ct[icell].J_ij_il[i].tot2 = ct[icell].J_ij_il[i].tot1; + // ct[icell].J_ij_il[i].charge = ct[icell].v_m_il[i].z; // appt not used + // now + } - /* express the transfer in elemental moles... */ - tot1_h = tot1_o = tot2_h = tot2_o = 0.0; - m_s = (class M_S *) free_check_null(m_s); - m_s = (class M_S *) PHRQ_malloc((size_t) count_moles_added * - sizeof(class M_S)); - if (m_s == NULL) - malloc_error(); - for (i1 = 0; i1 < count_moles_added; i1++) - { - m_s[i1].charge = 0; - m_s[i1].name = NULL; - m_s[i1].tot1 = 0; - m_s[i1].tot2 = 0; - } - count_m_s = 0; - fill_m_s(ct[icell].J_ij_il, k_il, icell, stagnant); + /* express the transfer in elemental moles... */ + tot1_h = tot1_o = tot2_h = tot2_o = 0.0; + m_s = (class M_S *)free_check_null(m_s); + m_s = + (class M_S *)PHRQ_malloc((size_t)count_moles_added * sizeof(class M_S)); + if (m_s == NULL) + malloc_error(); + for (i1 = 0; i1 < count_moles_added; i1++) { + m_s[i1].charge = 0; + m_s[i1].name = NULL; + m_s[i1].tot1 = 0; + m_s[i1].tot2 = 0; + } + count_m_s = 0; + fill_m_s(ct[icell].J_ij_il, k_il, icell, stagnant); - /* do the mass transfer... */ - if (icell > 0 || stagnant) - { - size_t k; - for (k = 0; k < ex_ptr1->Get_exchange_comps().size(); k++) - { - cxxNameDouble nd(ex_ptr1->Get_exchange_comps()[k].Get_totals()); - cxxNameDouble::iterator it = nd.begin(); - i_max = 0; - for (; it != nd.end(); it++) - { - if (strcmp("X", it->first.c_str()) == 0) - i_max = 1; - } - if (i_max) - break; - } + /* do the mass transfer... */ + if (icell > 0 || stagnant) { + size_t k; + for (k = 0; k < ex_ptr1->Get_exchange_comps().size(); k++) { + cxxNameDouble nd(ex_ptr1->Get_exchange_comps()[k].Get_totals()); + cxxNameDouble::iterator it = nd.begin(); + i_max = 0; + for (; it != nd.end(); it++) { + if (strcmp("X", it->first.c_str()) == 0) + i_max = 1; + } + if (i_max) + break; + } - if (k < ex_ptr1->Get_exchange_comps().size()) - { - cxxExchComp &comp_ref = ex_ptr1->Get_exchange_comps()[k]; - cxxNameDouble nd(comp_ref.Get_totals()); - cxxNameDouble::iterator it = nd.begin(); - /* transfer O and H... */ - for (; it != nd.end(); it++) - { - class element *elt_ptr = element_store(it->first.c_str()); - LDBLE coef = it->second; - if (strcmp("H", elt_ptr->name) == 0) - { - if (coef < rc1 * tot1_h) - { - tot1_h -= coef; - comp_ref.Get_totals().insert("H", 0); - } - else - { - comp_ref.Get_totals().insert("H", coef - rc1 * tot1_h); - tot1_h *= (1 - rc1); - } - } - else if (strcmp("O", elt_ptr->name) == 0) - { - if (coef < rc1 * tot1_o) - { - tot1_o -= coef; - comp_ref.Get_totals().insert("O", 0); - } - else - { - comp_ref.Get_totals().insert("O", coef - rc1 * tot1_o); - tot1_o *= (1 - rc1); - } - } - } - /* transfer other elements... */ - j_max = 0; /* if j_max turns true, reallocate the exchange structure */ - for (j = 0; j < count_m_s; j++) - { - // Make sure list includes each element - comp_ref.Get_totals().add(m_s[j].name, 0); + if (k < ex_ptr1->Get_exchange_comps().size()) { + cxxExchComp &comp_ref = ex_ptr1->Get_exchange_comps()[k]; + cxxNameDouble nd(comp_ref.Get_totals()); + cxxNameDouble::iterator it = nd.begin(); + /* transfer O and H... */ + for (; it != nd.end(); it++) { + class element *elt_ptr = element_store(it->first.c_str()); + LDBLE coef = it->second; + if (strcmp("H", elt_ptr->name) == 0) { + if (coef < rc1 * tot1_h) { + tot1_h -= coef; + comp_ref.Get_totals().insert("H", 0); + } else { + comp_ref.Get_totals().insert("H", coef - rc1 * tot1_h); + tot1_h *= (1 - rc1); + } + } else if (strcmp("O", elt_ptr->name) == 0) { + if (coef < rc1 * tot1_o) { + tot1_o -= coef; + comp_ref.Get_totals().insert("O", 0); + } else { + comp_ref.Get_totals().insert("O", coef - rc1 * tot1_o); + tot1_o *= (1 - rc1); + } + } + } + /* transfer other elements... */ + j_max = 0; /* if j_max turns true, reallocate the exchange structure */ + for (j = 0; j < count_m_s; j++) { + // Make sure list includes each element + comp_ref.Get_totals().add(m_s[j].name, 0); - cxxNameDouble nd(comp_ref.Get_totals()); - cxxNameDouble::iterator it = nd.begin(); - for (; it != nd.end(); it++) - { - class element *elt_ptr = element_store(it->first.c_str()); - LDBLE coef = it->second; - if (strcmp(m_s[j].name, elt_ptr->name) != 0) - continue; + cxxNameDouble nd(comp_ref.Get_totals()); + cxxNameDouble::iterator it = nd.begin(); + for (; it != nd.end(); it++) { + class element *elt_ptr = element_store(it->first.c_str()); + LDBLE coef = it->second; + if (strcmp(m_s[j].name, elt_ptr->name) != 0) + continue; - /* rc1 part goes to exchange species... */ - if (coef < rc1 * m_s[j].tot1) - { - m_s[j].tot1 -= coef; - comp_ref.Get_totals().insert(m_s[j].name, 0); - } - else - { - comp_ref.Get_totals().insert(m_s[j].name, coef - rc1 * m_s[j].tot1); - m_s[j].tot1 *= (1 - rc1); - } - } - } - } - } - if (icell < count_cells || stagnant) - { - size_t k; - for (k = 0; k < ex_ptr2->Get_exchange_comps().size(); k++) - { - cxxExchComp &comp_ref = ex_ptr2->Get_exchange_comps()[k]; - cxxNameDouble nd(comp_ref.Get_totals()); - cxxNameDouble::iterator it = nd.begin(); - i_max = 0; - for (; it != nd.end(); it++) - { - if (strcmp("X", it->first.c_str()) == 0) - i_max = 1; - } - if (i_max) - break; - } - if (k < ex_ptr2->Get_exchange_comps().size()) - { - cxxExchComp &comp_ref = ex_ptr2->Get_exchange_comps()[k]; - cxxNameDouble nd(comp_ref.Get_totals()); - cxxNameDouble::iterator it = nd.begin(); - /* transfer O and H... */ - for (; it != nd.end(); it++) - { - class element *elt_ptr = element_store(it->first.c_str()); - LDBLE coef = it->second; + /* rc1 part goes to exchange species... */ + if (coef < rc1 * m_s[j].tot1) { + m_s[j].tot1 -= coef; + comp_ref.Get_totals().insert(m_s[j].name, 0); + } else { + comp_ref.Get_totals().insert(m_s[j].name, + coef - rc1 * m_s[j].tot1); + m_s[j].tot1 *= (1 - rc1); + } + } + } + } + } + if (icell < count_cells || stagnant) { + size_t k; + for (k = 0; k < ex_ptr2->Get_exchange_comps().size(); k++) { + cxxExchComp &comp_ref = ex_ptr2->Get_exchange_comps()[k]; + cxxNameDouble nd(comp_ref.Get_totals()); + cxxNameDouble::iterator it = nd.begin(); + i_max = 0; + for (; it != nd.end(); it++) { + if (strcmp("X", it->first.c_str()) == 0) + i_max = 1; + } + if (i_max) + break; + } + if (k < ex_ptr2->Get_exchange_comps().size()) { + cxxExchComp &comp_ref = ex_ptr2->Get_exchange_comps()[k]; + cxxNameDouble nd(comp_ref.Get_totals()); + cxxNameDouble::iterator it = nd.begin(); + /* transfer O and H... */ + for (; it != nd.end(); it++) { + class element *elt_ptr = element_store(it->first.c_str()); + LDBLE coef = it->second; - if (strcmp("H", elt_ptr->name) == 0) - { - if (coef < -rc2 * tot2_h) - { - tot2_h += coef; - comp_ref.Get_totals().insert("H", 0); - } - else - { - comp_ref.Get_totals().insert("H", coef + rc2 * tot2_h); - tot2_h *= (1 - rc2); - } - } - else if (strcmp("O", elt_ptr->name) == 0) - { - if (coef < -rc2 * tot2_o) - { - tot2_o += coef; - comp_ref.Get_totals().insert("O", 0); - } - else - { - comp_ref.Get_totals().insert("O", coef + rc2 * tot2_o); - tot2_o *= (1 - rc2); - } - } - } - /* transfer other elements... */ - for (j = 0; j < count_m_s; j++) - { - // Make sure list includes each element - comp_ref.Get_totals().add(m_s[j].name, 0); + if (strcmp("H", elt_ptr->name) == 0) { + if (coef < -rc2 * tot2_h) { + tot2_h += coef; + comp_ref.Get_totals().insert("H", 0); + } else { + comp_ref.Get_totals().insert("H", coef + rc2 * tot2_h); + tot2_h *= (1 - rc2); + } + } else if (strcmp("O", elt_ptr->name) == 0) { + if (coef < -rc2 * tot2_o) { + tot2_o += coef; + comp_ref.Get_totals().insert("O", 0); + } else { + comp_ref.Get_totals().insert("O", coef + rc2 * tot2_o); + tot2_o *= (1 - rc2); + } + } + } + /* transfer other elements... */ + for (j = 0; j < count_m_s; j++) { + // Make sure list includes each element + comp_ref.Get_totals().add(m_s[j].name, 0); - cxxNameDouble nd(comp_ref.Get_totals()); - cxxNameDouble::iterator it = nd.begin(); - for (; it != nd.end(); it++) - { - class element *elt_ptr = element_store(it->first.c_str()); - LDBLE coef = it->second; - if (strcmp(m_s[j].name, elt_ptr->name) != 0) - continue; + cxxNameDouble nd(comp_ref.Get_totals()); + cxxNameDouble::iterator it = nd.begin(); + for (; it != nd.end(); it++) { + class element *elt_ptr = element_store(it->first.c_str()); + LDBLE coef = it->second; + if (strcmp(m_s[j].name, elt_ptr->name) != 0) + continue; - /* rc2 part goes to exchange species... */ - if (coef < -rc2 * m_s[j].tot2) - { - m_s[j].tot2 += coef; - comp_ref.Get_totals().insert(m_s[j].name, 0); - } - else - { - comp_ref.Get_totals().insert(m_s[j].name, coef + rc2 * m_s[j].tot2); - m_s[j].tot2 *= (1 - rc2); - } - } - } - } - } - } - /* do not transport charge imbalance */ - //ct[icell].J_ij_sum = 0; - //V_M = (struct V_M *) free_check_null(V_M); - if (il_calcs) - ct[icell].v_m_il = (struct V_M *) free_check_null(ct[icell].v_m_il); - return (il_calcs); + /* rc2 part goes to exchange species... */ + if (coef < -rc2 * m_s[j].tot2) { + m_s[j].tot2 += coef; + comp_ref.Get_totals().insert(m_s[j].name, 0); + } else { + comp_ref.Get_totals().insert(m_s[j].name, + coef + rc2 * m_s[j].tot2); + m_s[j].tot2 *= (1 - rc2); + } + } + } + } + } + } + /* do not transport charge imbalance */ + // ct[icell].J_ij_sum = 0; + // V_M = (struct V_M *) free_check_null(V_M); + if (il_calcs) + ct[icell].v_m_il = (struct V_M *)free_check_null(ct[icell].v_m_il); + return (il_calcs); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -disp_surf(LDBLE DDt) +int Phreeqc::disp_surf(LDBLE DDt) /* ---------------------------------------------------------------------- */ /* * Disperse/diffuse surfaces: * surface[n1] = SS(mixf * surface[n2]) + (1 - SS(mixf) * surface[i1]) * where SS is Sum of, f2 is a mixing factor. * Implementation: -* Mobile surface comps and charges are mixed face by face and 1 by 1 in surface[n1]: -Step (from cell 1 to count_cells + 1): +* Mobile surface comps and charges are mixed face by face and 1 by 1 in +surface[n1]: Step (from cell 1 to count_cells + 1): * 1. Surface n1 is made a copy of cell[i1]'s surface, if it exists, or else -* b. a copy of the first encountered mobile surface[n2] from cell i2 = i1 - 1. +* b. a copy of the first encountered mobile surface[n2] from cell i2 = i1 +- 1. * 2 a. Column surfaces are mixed by dispersion/diffusion * b. Column surfaces are mixed by MCD (if multi_Dflag is true) -* 3. Surfaces n1 and n2 are stored in a temporary surface, with n_user = i1 or i2. +* 3. Surfaces n1 and n2 are stored in a temporary surface, with n_user = i1 or +i2. * 4. When done for all cells, new surfaces are copied into the cells. -* NOTE... The surfaces' diffuse_layer, edl and phases/kinetics relations must be identical, -* but only mobile surface_comp's (Dw > 0) and their surface_charge's are transported. +* NOTE... The surfaces' diffuse_layer, edl and phases/kinetics relations +must be identical, * but only mobile surface_comp's (Dw > 0) +and their surface_charge's are transported. */ { - int i, i1, i2, k, k1/*, n1, n2*/; - int charge_done, surf1, surf2; - LDBLE f1, f2, mixf, mixf_store, mcd_mixf; - LDBLE lav, A_ij, por, Dp1, Dp2; - cxxMix * mix_ptr; - cxxSurface *surface_ptr1, *surface_ptr2; - LDBLE viscos_f0; - /* - * temperature and viscosity correction for MCD coefficient, D_T = D_298 * viscos_298 / viscos - */ - viscos_f0 = viscos_0_25 / viscos_0; + int i, i1, i2, k, k1 /*, n1, n2*/; + int charge_done, surf1, surf2; + LDBLE f1, f2, mixf, mixf_store, mcd_mixf; + LDBLE lav, A_ij, por, Dp1, Dp2; + cxxMix *mix_ptr; + cxxSurface *surface_ptr1, *surface_ptr2; + LDBLE viscos_f0; + /* + * temperature and viscosity correction for MCD coefficient, D_T = D_298 * + * viscos_298 / viscos + */ + viscos_f0 = viscos_0_25 / viscos_0; - //n1 = 0; - //n2 = n1 + 1; - cxxSurface surface_n1, surface_n2; - cxxSurface *surface_n2_ptr; + // n1 = 0; + // n2 = n1 + 1; + cxxSurface surface_n1, surface_n2; + cxxSurface *surface_n2_ptr; - std::map Rxn_temp_surface_map; + std::map Rxn_temp_surface_map; - for (i1 = 1; i1 <= count_cells + 1; i1++) - { - if (i1 <= count_cells && cell_data[i1].por < multi_Dpor_lim) - continue; + for (i1 = 1; i1 <= count_cells + 1; i1++) { + if (i1 <= count_cells && cell_data[i1].por < multi_Dpor_lim) + continue; - if (i1 == 1 && bcon_first != 1) - continue; - if (i1 == count_cells + 1 && bcon_last != 1) - continue; + if (i1 == 1 && bcon_first != 1) + continue; + if (i1 == count_cells + 1 && bcon_last != 1) + continue; - i2 = i1 - 1; - if (i2 > 0 && cell_data[i2].por < multi_Dpor_lim) - continue; - /* - * step 1. define surface n1 from cell i1, if it exists... - */ - surface_n1.Set_n_user(-99); - surface_n2.Set_n_user(-99); + i2 = i1 - 1; + if (i2 > 0 && cell_data[i2].por < multi_Dpor_lim) + continue; + /* + * step 1. define surface n1 from cell i1, if it exists... + */ + surface_n1.Set_n_user(-99); + surface_n2.Set_n_user(-99); - surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i1); - if (surface_ptr1 != NULL) - { - surface_n1 = *surface_ptr1; - } + surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i1); + if (surface_ptr1 != NULL) { + surface_n1 = *surface_ptr1; + } - surface_ptr2 = Utilities::Rxn_find(Rxn_surface_map, i2); - surf1 = surf2 = 0; - if (surface_ptr2 != NULL) - { - if (surface_ptr2->Get_transport()) - surf2 = 1; - } - if (surface_ptr1 != NULL) - { - if (surface_ptr1->Get_transport()) - surf1 = 1; - } + surface_ptr2 = Utilities::Rxn_find(Rxn_surface_map, i2); + surf1 = surf2 = 0; + if (surface_ptr2 != NULL) { + if (surface_ptr2->Get_transport()) + surf2 = 1; + } + if (surface_ptr1 != NULL) { + if (surface_ptr1->Get_transport()) + surf1 = 1; + } - mixf = mixf_store = 0; - if (surf1 || surf2) - { - /* - * step 2a. Dispersive mixing of mobile surfaces from column cells i2 < i1... - */ - if (i1 <= count_cells) - mix_ptr = Utilities::Rxn_find(Dispersion_mix_map, i1); - else - mix_ptr = Utilities::Rxn_find(Dispersion_mix_map, count_cells); + mixf = mixf_store = 0; + if (surf1 || surf2) { + /* + * step 2a. Dispersive mixing of mobile surfaces from column cells i2 < + * i1... + */ + if (i1 <= count_cells) + mix_ptr = Utilities::Rxn_find(Dispersion_mix_map, i1); + else + mix_ptr = Utilities::Rxn_find(Dispersion_mix_map, count_cells); - std::vector num; - std::vector frac; - mix_ptr->Vectorize(num, frac); - for (size_t i3 = 0; i3 < num.size(); i3++) - { - if (i1 <= count_cells) - { - if (num[i3] == i2) - { - mixf = mixf_store = frac[i3]; - break; - } - } - else if (num[i3] == i1) - { - mixf = mixf_store = frac[i3]; - break; - } - } + std::vector num; + std::vector frac; + mix_ptr->Vectorize(num, frac); + for (size_t i3 = 0; i3 < num.size(); i3++) { + if (i1 <= count_cells) { + if (num[i3] == i2) { + mixf = mixf_store = frac[i3]; + break; + } + } else if (num[i3] == i1) { + mixf = mixf_store = frac[i3]; + break; + } + } - /* step 1b. If cell i1 has no surface, get the mobile comps from surface i2... */ - if (surface_n1.Get_n_user() == -99) - { - surface_n1 = mobile_surface_copy(surface_ptr2, i1, false); - /* limit charges to 1... */ - if (surface_n1.Get_surface_charges().size() > 1) - { - std::string charge_name = surface_n1.Get_surface_charges()[0].Get_name(); - surface_n1 = sum_surface_comp(&surface_n1, 0, - &surface_n1, charge_name, 1, surface_n1.Get_surface_comps()[0].Get_Dw()); - } - f1 = 0; - } - else - f1 = 1; - /* find the (possibly modified) surface in the previous cell i2... */ - f2 = 1; - if (i2 > 0 || bcon_first == 1) - { - surface_n2_ptr = Utilities::Rxn_find(Rxn_temp_surface_map, i2); - if (surface_n2_ptr != NULL) - { - surface_n2 = *surface_n2_ptr; - } + /* step 1b. If cell i1 has no surface, get the mobile comps from surface + * i2... */ + if (surface_n1.Get_n_user() == -99) { + surface_n1 = mobile_surface_copy(surface_ptr2, i1, false); + /* limit charges to 1... */ + if (surface_n1.Get_surface_charges().size() > 1) { + std::string charge_name = + surface_n1.Get_surface_charges()[0].Get_name(); + surface_n1 = + sum_surface_comp(&surface_n1, 0, &surface_n1, charge_name, 1, + surface_n1.Get_surface_comps()[0].Get_Dw()); + } + f1 = 0; + } else + f1 = 1; + /* find the (possibly modified) surface in the previous cell i2... */ + f2 = 1; + if (i2 > 0 || bcon_first == 1) { + surface_n2_ptr = Utilities::Rxn_find(Rxn_temp_surface_map, i2); + if (surface_n2_ptr != NULL) { + surface_n2 = *surface_n2_ptr; + } - /* if not found... */ - else - { - /* copy it from surface_ptr2... */ - if (surface_ptr2 != NULL) - { - surface_n2 = *surface_ptr2; - surface_n2.Set_n_user_both(i2); - } - else - { - /* or make it a mobile copy of the surface in cell i1... */ - surface_n2 = mobile_surface_copy(surface_ptr1, i2, false); - /* limit charges to 1... */ - if (surface_n2.Get_surface_charges().size() > 1) - { - std::string charge_name = surface_n2.Get_surface_charges()[0].Get_name(); - surface_n2 = sum_surface_comp(&surface_n2, 0, &surface_n2, charge_name, 1, - surface_n2.Get_surface_comps()[0].Get_Dw()); - } - f2 = 0; - } - } - } + /* if not found... */ + else { + /* copy it from surface_ptr2... */ + if (surface_ptr2 != NULL) { + surface_n2 = *surface_ptr2; + surface_n2.Set_n_user_both(i2); + } else { + /* or make it a mobile copy of the surface in cell i1... */ + surface_n2 = mobile_surface_copy(surface_ptr1, i2, false); + /* limit charges to 1... */ + if (surface_n2.Get_surface_charges().size() > 1) { + std::string charge_name = + surface_n2.Get_surface_charges()[0].Get_name(); + surface_n2 = + sum_surface_comp(&surface_n2, 0, &surface_n2, charge_name, 1, + surface_n2.Get_surface_comps()[0].Get_Dw()); + } + f2 = 0; + } + } + } - /* - * For MCD, step 2b. Find physical dimensions and porosity of the cells... - */ - if (i1 == 1) - { - por = cell_data[1].por; - lav = cell_data[1].length / 2; - A_ij = Utilities::Rxn_find(Rxn_solution_map, 1)->Get_mass_water() / cell_data[1].length; - } - else if (i1 == count_cells + 1) - { - por = cell_data[count_cells].por; - lav = cell_data[count_cells].length / 2; - A_ij = - Utilities::Rxn_find(Rxn_solution_map, count_cells)->Get_mass_water() / - cell_data[count_cells].length; - } - else - { - por = cell_data[i2].por; - lav = - (cell_data[i1].length + cell_data[i2].length) / 2; - A_ij = - Utilities::Rxn_find(Rxn_solution_map, i1)->Get_mass_water() / - (cell_data[i1].length * cell_data[i1].por); - A_ij += - Utilities::Rxn_find(Rxn_solution_map, i2)->Get_mass_water() / - (cell_data[i2].length * cell_data[i2].por); - A_ij /= 2; - A_ij *= - (cell_data[i1].por < - cell_data[i2].por ? cell_data[i1].por : cell_data[i2].por); - } + /* + * For MCD, step 2b. Find physical dimensions and porosity of the cells... + */ + if (i1 == 1) { + por = cell_data[1].por; + lav = cell_data[1].length / 2; + A_ij = Utilities::Rxn_find(Rxn_solution_map, 1)->Get_mass_water() / + cell_data[1].length; + } else if (i1 == count_cells + 1) { + por = cell_data[count_cells].por; + lav = cell_data[count_cells].length / 2; + A_ij = Utilities::Rxn_find(Rxn_solution_map, count_cells) + ->Get_mass_water() / + cell_data[count_cells].length; + } else { + por = cell_data[i2].por; + lav = (cell_data[i1].length + cell_data[i2].length) / 2; + A_ij = Utilities::Rxn_find(Rxn_solution_map, i1)->Get_mass_water() / + (cell_data[i1].length * cell_data[i1].por); + A_ij += Utilities::Rxn_find(Rxn_solution_map, i2)->Get_mass_water() / + (cell_data[i2].length * cell_data[i2].por); + A_ij /= 2; + A_ij *= (cell_data[i1].por < cell_data[i2].por ? cell_data[i1].por + : cell_data[i2].por); + } - /* mix in comps with the same charge structure... */ - if (surf2) - { - for (k = 0; k < (int) surface_ptr2->Get_surface_comps().size(); k++) - { - cxxSurfaceComp *comp_k_ptr = &(surface_ptr2->Get_surface_comps()[k]); - std::string charge_name = comp_k_ptr->Get_charge_name(); - if (comp_k_ptr->Get_Dw() == 0) - continue; + /* mix in comps with the same charge structure... */ + if (surf2) { + for (k = 0; k < (int)surface_ptr2->Get_surface_comps().size(); k++) { + cxxSurfaceComp *comp_k_ptr = &(surface_ptr2->Get_surface_comps()[k]); + std::string charge_name = comp_k_ptr->Get_charge_name(); + if (comp_k_ptr->Get_Dw() == 0) + continue; - charge_done = FALSE; - for (k1 = 0; k1 < k; k1++) - { - cxxSurfaceComp *comp_k1_ptr = &(surface_ptr2->Get_surface_comps()[k1]); - if (comp_k_ptr->Get_charge_name() == - comp_k1_ptr->Get_charge_name()) - { - charge_done = TRUE; - break; - } - } - if (charge_done) - continue; + charge_done = FALSE; + for (k1 = 0; k1 < k; k1++) { + cxxSurfaceComp *comp_k1_ptr = + &(surface_ptr2->Get_surface_comps()[k1]); + if (comp_k_ptr->Get_charge_name() == + comp_k1_ptr->Get_charge_name()) { + charge_done = TRUE; + break; + } + } + if (charge_done) + continue; - /* Define the MCD diffusion coefficient... */ - mcd_mixf = 0; - if (multi_Dflag) - { - Dp2 = comp_k_ptr->Get_Dw() * pow(por, multi_Dn); - Dp1 = 0; - if (surface_ptr1 != NULL && surface_ptr1->Get_transport()) - { - for (k1 = 0; k1 < (int) surface_ptr1->Get_surface_comps().size(); k1++) - { - cxxSurfaceComp *comp_k1_ptr = &(surface_ptr1->Get_surface_comps()[k1]); - if (strcmp(comp_k1_ptr->Get_formula().c_str(), - comp_k_ptr->Get_formula().c_str()) != 0) - continue; - Dp1 = - comp_k1_ptr->Get_Dw() * - pow(cell_data[i1].por, multi_Dn); - break; - } - } - if (Dp1 > 0) - Dp2 = (Dp2 + Dp1) / 2; + /* Define the MCD diffusion coefficient... */ + mcd_mixf = 0; + if (multi_Dflag) { + Dp2 = comp_k_ptr->Get_Dw() * pow(por, multi_Dn); + Dp1 = 0; + if (surface_ptr1 != NULL && surface_ptr1->Get_transport()) { + for (k1 = 0; k1 < (int)surface_ptr1->Get_surface_comps().size(); + k1++) { + cxxSurfaceComp *comp_k1_ptr = + &(surface_ptr1->Get_surface_comps()[k1]); + if (strcmp(comp_k1_ptr->Get_formula().c_str(), + comp_k_ptr->Get_formula().c_str()) != 0) + continue; + Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn); + break; + } + } + if (Dp1 > 0) + Dp2 = (Dp2 + Dp1) / 2; - /* and the mixing factor... */ - mcd_mixf = Dp2 * viscos_f0 * A_ij * DDt / lav; - } - mixf = mixf_store + mcd_mixf; + /* and the mixing factor... */ + mcd_mixf = Dp2 * viscos_f0 * A_ij * DDt / lav; + } + mixf = mixf_store + mcd_mixf; - if (mixf < 1e-8) - mixf = 0; - if (mixf > 0.99999999) - mixf = 0.99999999; - if (i1 <= count_cells) - { - surface_n1 = sum_surface_comp(&surface_n1, f1, surface_ptr2, charge_name, mixf, - surface_ptr2->Get_surface_comps()[k].Get_Dw()); - f1 = 1; - } - if (i2 > 0) - { - surface_n2 = sum_surface_comp(&surface_n2, f2, surface_ptr2, charge_name, -mixf, - surface_ptr2->Get_surface_comps()[k].Get_Dw()); - f2 = 1; - } - surface_n1.Set_n_user_both(i1); - } - } - if (surf1) - { - for (k = 0; k < (int) surface_ptr1->Get_surface_comps().size(); k++) - { - cxxSurfaceComp * comp_k_ptr = &(surface_ptr1->Get_surface_comps()[k]); - std::string charge_name = comp_k_ptr->Get_charge_name(); - if (comp_k_ptr->Get_Dw() == 0) - continue; - charge_done = FALSE; - for (k1 = 0; k1 < k; k1++) - { - cxxSurfaceComp * comp_k1_ptr = &(surface_ptr1->Get_surface_comps()[k1]); - if (comp_k_ptr->Get_charge_name() == - comp_k1_ptr->Get_charge_name()) - { - charge_done = TRUE; - break; - } - } - if (charge_done) - continue; + if (mixf < 1e-8) + mixf = 0; + if (mixf > 0.99999999) + mixf = 0.99999999; + if (i1 <= count_cells) { + surface_n1 = sum_surface_comp( + &surface_n1, f1, surface_ptr2, charge_name, mixf, + surface_ptr2->Get_surface_comps()[k].Get_Dw()); + f1 = 1; + } + if (i2 > 0) { + surface_n2 = sum_surface_comp( + &surface_n2, f2, surface_ptr2, charge_name, -mixf, + surface_ptr2->Get_surface_comps()[k].Get_Dw()); + f2 = 1; + } + surface_n1.Set_n_user_both(i1); + } + } + if (surf1) { + for (k = 0; k < (int)surface_ptr1->Get_surface_comps().size(); k++) { + cxxSurfaceComp *comp_k_ptr = &(surface_ptr1->Get_surface_comps()[k]); + std::string charge_name = comp_k_ptr->Get_charge_name(); + if (comp_k_ptr->Get_Dw() == 0) + continue; + charge_done = FALSE; + for (k1 = 0; k1 < k; k1++) { + cxxSurfaceComp *comp_k1_ptr = + &(surface_ptr1->Get_surface_comps()[k1]); + if (comp_k_ptr->Get_charge_name() == + comp_k1_ptr->Get_charge_name()) { + charge_done = TRUE; + break; + } + } + if (charge_done) + continue; - /* Define the MCD diffusion coefficient... */ - mcd_mixf = 0; - if (multi_Dflag) - { - if (i1 <= count_cells) - { - Dp1 = - comp_k_ptr->Get_Dw() * - pow(cell_data[i1].por, multi_Dn); - } - else - { - Dp1 = comp_k_ptr->Get_Dw() * pow(por, multi_Dn); - } - Dp2 = 0; - if (surface_ptr2 != NULL && surface_ptr2->Get_transport()) - { - for (k1 = 0; k1 < (int) surface_ptr2->Get_surface_comps().size(); k1++) - { - cxxSurfaceComp * comp_k1_ptr = &(surface_ptr2->Get_surface_comps()[k1]); - if (strcmp(comp_k1_ptr->Get_formula().c_str(), - comp_k_ptr->Get_formula().c_str()) != 0) - continue; - Dp2 = comp_k1_ptr->Get_Dw() * pow(por, multi_Dn); - break; - } - } - if (Dp2 > 0) - Dp1 = (Dp1 + Dp2) / 2; + /* Define the MCD diffusion coefficient... */ + mcd_mixf = 0; + if (multi_Dflag) { + if (i1 <= count_cells) { + Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn); + } else { + Dp1 = comp_k_ptr->Get_Dw() * pow(por, multi_Dn); + } + Dp2 = 0; + if (surface_ptr2 != NULL && surface_ptr2->Get_transport()) { + for (k1 = 0; k1 < (int)surface_ptr2->Get_surface_comps().size(); + k1++) { + cxxSurfaceComp *comp_k1_ptr = + &(surface_ptr2->Get_surface_comps()[k1]); + if (strcmp(comp_k1_ptr->Get_formula().c_str(), + comp_k_ptr->Get_formula().c_str()) != 0) + continue; + Dp2 = comp_k1_ptr->Get_Dw() * pow(por, multi_Dn); + break; + } + } + if (Dp2 > 0) + Dp1 = (Dp1 + Dp2) / 2; - /* and the mixing factor... */ - mcd_mixf = Dp1 * viscos_f0 * A_ij * DDt / lav; - } - mixf = mixf_store + mcd_mixf; + /* and the mixing factor... */ + mcd_mixf = Dp1 * viscos_f0 * A_ij * DDt / lav; + } + mixf = mixf_store + mcd_mixf; - if (mixf < 1e-8) - mixf = 0; - if (mixf > 0.99999999) - mixf = 0.99999999; - if (i2 > 0) - { - surface_n2 = sum_surface_comp - (&surface_n2, f2, surface_ptr1, charge_name, mixf, - surface_ptr1->Get_surface_comps()[k].Get_Dw()); - f2 = 1; - } - if (i1 <= count_cells) - { - surface_n1 = sum_surface_comp - (&surface_n1, f1, surface_ptr1, charge_name, -mixf, - surface_ptr1->Get_surface_comps()[k].Get_Dw()); - f1 = 1; - } - surface_n2.Set_n_user_both(i2); - } - } - } + if (mixf < 1e-8) + mixf = 0; + if (mixf > 0.99999999) + mixf = 0.99999999; + if (i2 > 0) { + surface_n2 = sum_surface_comp( + &surface_n2, f2, surface_ptr1, charge_name, mixf, + surface_ptr1->Get_surface_comps()[k].Get_Dw()); + f2 = 1; + } + if (i1 <= count_cells) { + surface_n1 = sum_surface_comp( + &surface_n1, f1, surface_ptr1, charge_name, -mixf, + surface_ptr1->Get_surface_comps()[k].Get_Dw()); + f1 = 1; + } + surface_n2.Set_n_user_both(i2); + } + } + } - /* - * Step 3. copy surface[n1] and [n2] in a new temporary surface... - */ - if (surface_n1.Get_n_user() == -99) - continue; + /* + * Step 3. copy surface[n1] and [n2] in a new temporary surface... + */ + if (surface_n1.Get_n_user() == -99) + continue; - Rxn_temp_surface_map[i1] = surface_n1; - { - cxxSurface t; - surface_n1 = t; - } - surface_n1.Set_n_user_both(-99); + Rxn_temp_surface_map[i1] = surface_n1; + { + cxxSurface t; + surface_n1 = t; + } + surface_n1.Set_n_user_both(-99); - if (surface_n2.Get_n_user() == i2) - { - surface_n2.Set_n_user_both(i2); - Rxn_temp_surface_map[i2] = surface_n2; - { - cxxSurface t; - surface_n2 = t; - } - surface_n2.Set_n_user_both(-99); - } - } - /* - * Step 4. Dispersion/diffusion is done. New surfaces can be copied in the cell's surface... - */ - //n2 = 0; - std::map::iterator jit = Rxn_temp_surface_map.begin(); - for (; jit != Rxn_temp_surface_map.end(); jit++) - { - i = jit->first; - assert(i == jit->second.Get_n_user()); - if ((i == 0 && bcon_first == 1) || (i == count_cells + 1 && bcon_last == 1)) - { - continue; - } - if (i >= 0 && i <= 1 + count_cells * (1 + stag_data.count_stag)) - { - surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i); - if (surface_ptr1 != NULL) - { - Rxn_surface_map[i] = jit->second; - } - else - { - //Add to map - Rxn_surface_map[i] = jit->second; - } - } - } + if (surface_n2.Get_n_user() == i2) { + surface_n2.Set_n_user_both(i2); + Rxn_temp_surface_map[i2] = surface_n2; + { + cxxSurface t; + surface_n2 = t; + } + surface_n2.Set_n_user_both(-99); + } + } + /* + * Step 4. Dispersion/diffusion is done. New surfaces can be copied in the + * cell's surface... + */ + // n2 = 0; + std::map::iterator jit = Rxn_temp_surface_map.begin(); + for (; jit != Rxn_temp_surface_map.end(); jit++) { + i = jit->first; + assert(i == jit->second.Get_n_user()); + if ((i == 0 && bcon_first == 1) || + (i == count_cells + 1 && bcon_last == 1)) { + continue; + } + if (i >= 0 && i <= 1 + count_cells * (1 + stag_data.count_stag)) { + surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i); + if (surface_ptr1 != NULL) { + Rxn_surface_map[i] = jit->second; + } else { + // Add to map + Rxn_surface_map[i] = jit->second; + } + } + } - return (OK); + return (OK); } /* ---------------------------------------------------------------------- */ -cxxSurface Phreeqc:: -sum_surface_comp(cxxSurface *source1, LDBLE f1, cxxSurface *source2, -std::string charge_name, LDBLE f2, LDBLE new_Dw) +cxxSurface +Phreeqc::sum_surface_comp(cxxSurface *source1, LDBLE f1, cxxSurface *source2, + std::string charge_name, LDBLE f2, LDBLE new_Dw) /* ---------------------------------------------------------------------- */ { - /* - * Takes fraction f1 of the 1st surface, adds fraction f2 of the 2nd surface's comps[k] and its charge. - * The result goes in target - */ - int new_n_user; - cxxSurface *surface_ptr1, *surface_ptr2; - std::string token; - /* - * Find surfaces - */ - surface_ptr1 = source1; - if (surface_ptr1 == NULL) - { - error_string = sformatf("Null pointer for surface 1 in sum_surface."); - error_msg(error_string, STOP); - input_error++; - return (ERROR); - } - surface_ptr2 = source2; - /* - * Store data for structure surface - */ - new_n_user = surface_ptr1->Get_n_user(); - cxxSurface temp_surface(*surface_ptr1); - temp_surface.Set_n_user_both(new_n_user); - temp_surface.Set_description("Copy"); - temp_surface.Set_solution_equilibria(false); - temp_surface.Set_n_solution(-99); - /* - * Multiply component compositions by f1 - */ - temp_surface.multiply(f1); - /* - * Add in surface_ptr2 - */ - // Only components with same charge as component k - cxxSurface addee(*surface_ptr2); - addee.Get_surface_comps().clear(); - addee.Get_surface_charges().clear(); + /* + * Takes fraction f1 of the 1st surface, adds fraction f2 of the 2nd + * surface's comps[k] and its charge. The result goes in target + */ + int new_n_user; + cxxSurface *surface_ptr1, *surface_ptr2; + std::string token; + /* + * Find surfaces + */ + surface_ptr1 = source1; + if (surface_ptr1 == NULL) { + error_string = sformatf("Null pointer for surface 1 in sum_surface."); + error_msg(error_string, STOP); + input_error++; + return (ERROR); + } + surface_ptr2 = source2; + /* + * Store data for structure surface + */ + new_n_user = surface_ptr1->Get_n_user(); + cxxSurface temp_surface(*surface_ptr1); + temp_surface.Set_n_user_both(new_n_user); + temp_surface.Set_description("Copy"); + temp_surface.Set_solution_equilibria(false); + temp_surface.Set_n_solution(-99); + /* + * Multiply component compositions by f1 + */ + temp_surface.multiply(f1); + /* + * Add in surface_ptr2 + */ + // Only components with same charge as component k + cxxSurface addee(*surface_ptr2); + addee.Get_surface_comps().clear(); + addee.Get_surface_charges().clear(); - for (std::vector::iterator it = surface_ptr2->Get_surface_comps().begin(); - it != surface_ptr2->Get_surface_comps().end(); it++) - { - if (it->Get_charge_name() == charge_name) - { - addee.Get_surface_comps().push_back(*it); - } - } - for (std::vector::iterator it = surface_ptr2->Get_surface_charges().begin(); - it != surface_ptr2->Get_surface_charges().end(); it++) - { - if (it->Get_name() == charge_name) - { - addee.Get_surface_charges().push_back(*it); - } - } + for (std::vector::iterator it = + surface_ptr2->Get_surface_comps().begin(); + it != surface_ptr2->Get_surface_comps().end(); it++) { + if (it->Get_charge_name() == charge_name) { + addee.Get_surface_comps().push_back(*it); + } + } + for (std::vector::iterator it = + surface_ptr2->Get_surface_charges().begin(); + it != surface_ptr2->Get_surface_charges().end(); it++) { + if (it->Get_name() == charge_name) { + addee.Get_surface_charges().push_back(*it); + } + } - if (f2 == 0) - f2 = 1e-30; - temp_surface.add(addee, f2); - temp_surface.Set_transport(false); - for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) - { - if (temp_surface.Get_surface_comps()[i].Get_charge_name() == charge_name) - { - temp_surface.Get_surface_comps()[i].Set_Dw(new_Dw); - } - if (temp_surface.Get_surface_comps()[i].Get_Dw() > 0) - { - temp_surface.Set_transport(true); - } - } - /* - * Finish up - */ - temp_surface.Sort_comps(); - return (temp_surface); + if (f2 == 0) + f2 = 1e-30; + temp_surface.add(addee, f2); + temp_surface.Set_transport(false); + for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) { + if (temp_surface.Get_surface_comps()[i].Get_charge_name() == charge_name) { + temp_surface.Get_surface_comps()[i].Set_Dw(new_Dw); + } + if (temp_surface.Get_surface_comps()[i].Get_Dw() > 0) { + temp_surface.Set_transport(true); + } + } + /* + * Finish up + */ + temp_surface.Sort_comps(); + return (temp_surface); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -check_surfaces(cxxSurface *surface_ptr1, cxxSurface *surface_ptr2) +int Phreeqc::check_surfaces(cxxSurface *surface_ptr1, cxxSurface *surface_ptr2) /* ---------------------------------------------------------------------- */ { - /* checks if surfaces can be mixed... - */ - int n_user1, n_user2, return_code; + /* checks if surfaces can be mixed... + */ + int n_user1, n_user2, return_code; - return_code = OK; - n_user1 = surface_ptr1->Get_n_user(); - n_user2 = surface_ptr2->Get_n_user(); + return_code = OK; + n_user1 = surface_ptr1->Get_n_user(); + n_user2 = surface_ptr2->Get_n_user(); - if (surface_ptr1->Get_dl_type() != surface_ptr2->Get_dl_type()) - { - error_string = sformatf( - "Surfaces %d and %d differ in definition of diffuse layer. Cannot mix.", - n_user1, n_user2); - error_msg(error_string, STOP); - return_code = ERROR; - input_error++; - } + if (surface_ptr1->Get_dl_type() != surface_ptr2->Get_dl_type()) { + error_string = sformatf( + "Surfaces %d and %d differ in definition of diffuse layer. Cannot mix.", + n_user1, n_user2); + error_msg(error_string, STOP); + return_code = ERROR; + input_error++; + } - if (surface_ptr1->Get_type() != surface_ptr2->Get_type()) - { - error_string = sformatf( - "Surfaces %d and %d differ in use of electrical double layer. Cannot mix.", - n_user1, n_user2); - error_msg(error_string, STOP); - return_code = ERROR; - input_error++; - } - if (surface_ptr1->Get_only_counter_ions() != surface_ptr2->Get_only_counter_ions()) - { - error_string = sformatf( - "Surfaces %d and %d differ in use of only counter ions in the diffuse layer. Cannot mix.", - n_user1, n_user2); - error_msg(error_string, STOP); - return_code = ERROR; - input_error++; - } - if (surface_ptr1->Get_related_phases() != surface_ptr2->Get_related_phases()) - { - error_string = sformatf( - "Surfaces %d and %d differ in use of related phases (sites proportional to moles of an equilibrium phase). Cannot mix.", - n_user1, n_user2); - error_msg(error_string, STOP); - return_code = ERROR; - input_error++; - } - if (surface_ptr1->Get_related_rate() != surface_ptr2->Get_related_rate()) - { - error_string = sformatf( - "Surfaces %d and %d differ in use of related rate (sites proportional to moles of a kinetic reactant). Cannot mix.", - n_user1, n_user2); - error_msg(error_string, STOP); - return_code = ERROR; - input_error++; - } + if (surface_ptr1->Get_type() != surface_ptr2->Get_type()) { + error_string = sformatf("Surfaces %d and %d differ in use of electrical " + "double layer. Cannot mix.", + n_user1, n_user2); + error_msg(error_string, STOP); + return_code = ERROR; + input_error++; + } + if (surface_ptr1->Get_only_counter_ions() != + surface_ptr2->Get_only_counter_ions()) { + error_string = sformatf("Surfaces %d and %d differ in use of only counter " + "ions in the diffuse layer. Cannot mix.", + n_user1, n_user2); + error_msg(error_string, STOP); + return_code = ERROR; + input_error++; + } + if (surface_ptr1->Get_related_phases() != + surface_ptr2->Get_related_phases()) { + error_string = + sformatf("Surfaces %d and %d differ in use of related phases (sites " + "proportional to moles of an equilibrium phase). Cannot mix.", + n_user1, n_user2); + error_msg(error_string, STOP); + return_code = ERROR; + input_error++; + } + if (surface_ptr1->Get_related_rate() != surface_ptr2->Get_related_rate()) { + error_string = + sformatf("Surfaces %d and %d differ in use of related rate (sites " + "proportional to moles of a kinetic reactant). Cannot mix.", + n_user1, n_user2); + error_msg(error_string, STOP); + return_code = ERROR; + input_error++; + } - return (return_code); + return (return_code); } /* ---------------------------------------------------------------------- */ -cxxSurface Phreeqc:: -mobile_surface_copy(cxxSurface *surface_old_ptr, -int n_user_new, bool move_old) +cxxSurface Phreeqc::mobile_surface_copy(cxxSurface *surface_old_ptr, + int n_user_new, bool move_old) /* ---------------------------------------------------------------------- */ { - /* - * Copies mobile comps from surface_old_ptr to surf_ptr1, - * comps and charges with Dw > 0 are moved if move_old == TRUE, else copied. - * NOTE... when all comps are moved, the old surface is deleted and surfaces are sorted again, - * which will modify pointers and surface numbers. - * User number of new surface structure is n_user_new, structure is freed when n_user_new is already defined - */ - cxxSurface temp_surface(*surface_old_ptr); - /* - * Store moving surface's properties in temp_surface - */ - temp_surface.Set_n_user_both(n_user_new); - std::ostringstream desc; - desc << "Surface defined in simulation " << simulation << "."; - temp_surface.Set_description(desc.str().c_str()); - temp_surface.Set_solution_equilibria(false); - temp_surface.Set_transport(true); + /* + * Copies mobile comps from surface_old_ptr to surf_ptr1, + * comps and charges with Dw > 0 are moved if move_old == TRUE, else copied. + * NOTE... when all comps are moved, the old surface is deleted and surfaces + *are sorted again, which will modify pointers and surface numbers. User + *number of new surface structure is n_user_new, structure is freed when + *n_user_new is already defined + */ + cxxSurface temp_surface(*surface_old_ptr); + /* + * Store moving surface's properties in temp_surface + */ + temp_surface.Set_n_user_both(n_user_new); + std::ostringstream desc; + desc << "Surface defined in simulation " << simulation << "."; + temp_surface.Set_description(desc.str().c_str()); + temp_surface.Set_solution_equilibria(false); + temp_surface.Set_transport(true); + size_t count_comps = surface_old_ptr->Get_surface_comps().size(); + int i1, i2; + i1 = i2 = 0; + temp_surface.Get_surface_comps().clear(); + temp_surface.Get_surface_charges().clear(); + /* see if comps must be moved, Dw > 0 */ + for (size_t i = 0; i < count_comps; i++) { + cxxSurfaceComp &comp_ref = surface_old_ptr->Get_surface_comps()[i]; + if (comp_ref.Get_Dw() > 0) { + i1++; - size_t count_comps = surface_old_ptr->Get_surface_comps().size(); - int i1, i2; - i1 = i2 = 0; - temp_surface.Get_surface_comps().clear(); - temp_surface.Get_surface_charges().clear(); - /* see if comps must be moved, Dw > 0 */ - for (size_t i = 0; i < count_comps; i++) - { - cxxSurfaceComp &comp_ref = surface_old_ptr->Get_surface_comps()[i]; - if (comp_ref.Get_Dw() > 0) - { - i1++; + // copy comp + temp_surface.Get_surface_comps().push_back(comp_ref); - // copy comp - temp_surface.Get_surface_comps().push_back(comp_ref); + // copy charge, if needed + cxxSurfaceCharge *charge_ptr = + temp_surface.Find_charge(comp_ref.Get_charge_name()); + if (charge_ptr == NULL) { + i2++; + cxxSurfaceCharge *old_charge_ptr = + surface_old_ptr->Find_charge(comp_ref.Get_charge_name()); + temp_surface.Get_surface_charges().push_back(*old_charge_ptr); + } + } + } - // copy charge, if needed - cxxSurfaceCharge *charge_ptr = temp_surface.Find_charge(comp_ref.Get_charge_name()); - if (charge_ptr == NULL) - { - i2++; - cxxSurfaceCharge *old_charge_ptr = surface_old_ptr->Find_charge(comp_ref.Get_charge_name()); - temp_surface.Get_surface_charges().push_back(*old_charge_ptr); - } - } - } + if (i1 > 0) { + /* OK, store moved parts from old surface, but first: + get immobile surface comps from new surface... */ + cxxSurface *surf_ptr = Utilities::Rxn_find(Rxn_surface_map, n_user_new); + if (surf_ptr != NULL) { + for (size_t k = 0; k < surf_ptr->Get_surface_comps().size(); k++) { + cxxSurfaceComp &comp_ref = surf_ptr->Get_surface_comps()[k]; + if (comp_ref.Get_Dw() > 0) + continue; + bool charge_done(false); + for (size_t k1 = 0; k1 < k; k1++) { + if (surf_ptr->Get_surface_comps()[k1].Get_charge_name() == + comp_ref.Get_charge_name()) { + charge_done = true; + break; + } + } + if (charge_done) + continue; + temp_surface = sum_surface_comp(&temp_surface, 1, surf_ptr, + comp_ref.Get_charge_name(), 1, 0); + } + } + // Return value is temp_surface + temp_surface.Set_n_user_both(n_user_new); + } - if (i1 > 0) - { - /* OK, store moved parts from old surface, but first: - get immobile surface comps from new surface... */ - cxxSurface *surf_ptr = Utilities::Rxn_find(Rxn_surface_map, n_user_new); - if (surf_ptr != NULL) - { - for (size_t k = 0; k < surf_ptr->Get_surface_comps().size(); k++) - { - cxxSurfaceComp &comp_ref = surf_ptr->Get_surface_comps()[k]; - if (comp_ref.Get_Dw() > 0) - continue; - bool charge_done(false); - for (size_t k1 = 0; k1 < k; k1++) - { - if (surf_ptr->Get_surface_comps()[k1].Get_charge_name() == - comp_ref.Get_charge_name()) - { - charge_done = true; - break; - } - } - if (charge_done) - continue; - temp_surface = sum_surface_comp(&temp_surface, 1, surf_ptr, comp_ref.Get_charge_name(), 1, 0); - } - } - // Return value is temp_surface - temp_surface.Set_n_user_both(n_user_new); - } + /* delete moved parts from old surface */ + if (move_old && i1 > 0) { + cxxSurface replace_old(temp_surface); + int n_user_old = surface_old_ptr->Get_n_user(); + if ((size_t)i1 != count_comps) { + /* redefine old surface with only unmovable comps (Dw = 0) */ + /* other temp_surface members were set above */ + replace_old.Set_n_user_both(n_user_old); + replace_old.Set_transport(false); + replace_old.Get_surface_comps().clear(); + replace_old.Get_surface_charges().clear(); - /* delete moved parts from old surface */ - if (move_old && i1 > 0) - { - cxxSurface replace_old(temp_surface); - int n_user_old = surface_old_ptr->Get_n_user(); - if ((size_t) i1 != count_comps) - { - /* redefine old surface with only unmovable comps (Dw = 0) */ - /* other temp_surface members were set above */ - replace_old.Set_n_user_both(n_user_old); - replace_old.Set_transport(false); - replace_old.Get_surface_comps().clear(); - replace_old.Get_surface_charges().clear(); + i1 = i2 = 0; + for (size_t i = 0; i < count_comps; i++) { + if (surface_old_ptr->Get_surface_comps()[i].Get_Dw() == 0) { + i1++; + // copy surface comp + cxxSurfaceComp &comp_ref = surface_old_ptr->Get_surface_comps()[i]; + replace_old.Get_surface_comps().push_back(comp_ref); + cxxSurfaceCharge *charge_ptr = + replace_old.Find_charge(comp_ref.Get_charge_name()); - i1 = i2 = 0; - for (size_t i = 0; i < count_comps; i++) - { - if (surface_old_ptr->Get_surface_comps()[i].Get_Dw() == 0) - { - i1++; - // copy surface comp - cxxSurfaceComp & comp_ref = surface_old_ptr->Get_surface_comps()[i]; - replace_old.Get_surface_comps().push_back(comp_ref); - cxxSurfaceCharge *charge_ptr = replace_old.Find_charge(comp_ref.Get_charge_name()); - - // copy surface charge if necessary - if (charge_ptr == NULL) - { - i2++; - cxxSurfaceCharge *old_charge_ptr = surface_old_ptr->Find_charge(comp_ref.Get_charge_name()); - replace_old.Get_surface_charges().push_back(*old_charge_ptr); - } - } - } - if (replace_old.Get_surface_comps().size() == 0) - { - Rxn_surface_map.erase(surface_old_ptr->Get_n_user()); - } - else - { - replace_old.Sort_comps(); - Rxn_surface_map[surface_old_ptr->Get_n_user()] = replace_old; - } - } - } - temp_surface.Sort_comps(); - return (temp_surface); + // copy surface charge if necessary + if (charge_ptr == NULL) { + i2++; + cxxSurfaceCharge *old_charge_ptr = + surface_old_ptr->Find_charge(comp_ref.Get_charge_name()); + replace_old.Get_surface_charges().push_back(*old_charge_ptr); + } + } + } + if (replace_old.Get_surface_comps().size() == 0) { + Rxn_surface_map.erase(surface_old_ptr->Get_n_user()); + } else { + replace_old.Sort_comps(); + Rxn_surface_map[surface_old_ptr->Get_n_user()] = replace_old; + } + } + } + temp_surface.Sort_comps(); + return (temp_surface); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -diff_stag_surf(int mobile_cell) +int Phreeqc::diff_stag_surf(int mobile_cell) /* ---------------------------------------------------------------------- */ /* -* Diffuse stagnant and mobile surfaces, following the steps of disp_surf. -* First the mobile/stagnant surfaces are mixed, then the stagnant surfaces -* when not already done. -* If mixing factors among the cells are defined expicitly, it is assumed that -* mixing with a lower numbered cell was done when that cell was processed: -* for any cell in MCD, need only include the mixing factors for higher numbered cells. -*/ + * Diffuse stagnant and mobile surfaces, following the steps of disp_surf. + * First the mobile/stagnant surfaces are mixed, then the stagnant surfaces + * when not already done. + * If mixing factors among the cells are defined explicitly, it is assumed that + * mixing with a lower numbered cell was done when that cell was processed: + * for any cell in MCD, need only include the mixing factors for higher + * numbered cells. + */ { - int i, i1, i2, k, k1, /*n1, n2,*/ ns; - int charge_done, surf1, surf2; - LDBLE f1, f2, mixf, mixf_store; - LDBLE Dp1, Dp2; - cxxMix *mix_ptr; - cxxSurface *surface_ptr1, *surface_ptr2; - LDBLE viscos_f0; - /* - * temperature and viscosity correction for MCD coefficient, D_T = D_298 * Tk * viscos_298 / (298 * viscos) - */ - viscos_f0 = viscos_0_25 / viscos_0; + int i, i1, i2, k, k1, /*n1, n2,*/ ns; + int charge_done, surf1, surf2; + LDBLE f1, f2, mixf, mixf_store; + LDBLE Dp1, Dp2; + cxxMix *mix_ptr; + cxxSurface *surface_ptr1, *surface_ptr2; + LDBLE viscos_f0; + /* + * temperature and viscosity correction for MCD coefficient, D_T = D_298 * Tk + * * viscos_298 / (298 * viscos) + */ + viscos_f0 = viscos_0_25 / viscos_0; - cxxSurface surface_n1, surface_n2; - cxxSurface *surface_n1_ptr = &surface_n1; - cxxSurface *surface_n2_ptr; - std::map Rxn_temp_surface_map; + cxxSurface surface_n1, surface_n2; + cxxSurface *surface_n1_ptr = &surface_n1; + cxxSurface *surface_n2_ptr; + std::map Rxn_temp_surface_map; - for (ns = 0; ns < stag_data.count_stag; ns++) - { + for (ns = 0; ns < stag_data.count_stag; ns++) { - i1 = mobile_cell + 1 + ns * count_cells; - if (ns == 0) - i1--; + i1 = mobile_cell + 1 + ns * count_cells; + if (ns == 0) + i1--; - if (cell_data[i1].por < multi_Dpor_lim) - continue; - surface_n1.Set_n_user_both(-99); - surface_n2.Set_n_user_both(-99); - surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i1); - /* - * step 2a. mix surfaces... - */ - mix_ptr = Utilities::Rxn_find(Rxn_mix_map, i1); - if (mix_ptr == NULL) - continue; + if (cell_data[i1].por < multi_Dpor_lim) + continue; + surface_n1.Set_n_user_both(-99); + surface_n2.Set_n_user_both(-99); + surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i1); + /* + * step 2a. mix surfaces... + */ + mix_ptr = Utilities::Rxn_find(Rxn_mix_map, i1); + if (mix_ptr == NULL) + continue; - std::vector num; - std::vector frac; - mix_ptr->Vectorize(num, frac); - for (size_t i3 = 0; i3 < num.size(); i3++) - { - if ((i2 = num[i3]) <= i1) - continue; - if (cell_data[i2].por < multi_Dpor_lim) - continue; - surface_ptr2 = Utilities::Rxn_find(Rxn_surface_map, i2); - surf1 = surf2 = 0; - if (surface_ptr2 != NULL) - { - if (surface_ptr2->Get_transport()) - surf2 = 1; - } - if (surface_ptr1 != NULL) - { - if (surface_ptr1->Get_transport()) - surf1 = 1; - } - if (!surf1 && !surf2) - continue; - mixf = mixf_store = frac[i3];; + std::vector num; + std::vector frac; + mix_ptr->Vectorize(num, frac); + for (size_t i3 = 0; i3 < num.size(); i3++) { + if ((i2 = num[i3]) <= i1) + continue; + if (cell_data[i2].por < multi_Dpor_lim) + continue; + surface_ptr2 = Utilities::Rxn_find(Rxn_surface_map, i2); + surf1 = surf2 = 0; + if (surface_ptr2 != NULL) { + if (surface_ptr2->Get_transport()) + surf2 = 1; + } + if (surface_ptr1 != NULL) { + if (surface_ptr1->Get_transport()) + surf1 = 1; + } + if (!surf1 && !surf2) + continue; + mixf = mixf_store = frac[i3]; + ; - /* find the (possibly modified) surface in cell i1... */ - f1 = 1; - surface_n1_ptr = Utilities::Rxn_find(Rxn_temp_surface_map, i1); - if (surface_n1_ptr != NULL) - { - surface_n1 = *surface_n1_ptr; - //n1 = 0; - } - /* if not found... */ - else - { - /* copy it from surface_ptr1... */ - if (surface_ptr1 != NULL) - { - surface_n1 = *surface_ptr1; - } - else - { - /* or make it a mobile copy of the surface in cell i2... */ - surface_n1 = mobile_surface_copy(surface_ptr2, i1, false); + /* find the (possibly modified) surface in cell i1... */ + f1 = 1; + surface_n1_ptr = Utilities::Rxn_find(Rxn_temp_surface_map, i1); + if (surface_n1_ptr != NULL) { + surface_n1 = *surface_n1_ptr; + // n1 = 0; + } + /* if not found... */ + else { + /* copy it from surface_ptr1... */ + if (surface_ptr1 != NULL) { + surface_n1 = *surface_ptr1; + } else { + /* or make it a mobile copy of the surface in cell i2... */ + surface_n1 = mobile_surface_copy(surface_ptr2, i1, false); - /* limit comps to 1... */ - if (surface_n1.Get_surface_charges().size() > 1) - { - std::string charge_name = surface_n1.Get_surface_charges()[0].Get_name(); - surface_n1 = sum_surface_comp(&surface_n1, 0, &surface_n1, charge_name, 1, - surface_n1.Get_surface_comps()[0].Get_Dw()); - } - f1 = 0; - } - } - /* find the (possibly modified) surface in cell i2... */ - f2 = 1; - surface_n2_ptr = Utilities::Rxn_find(Rxn_temp_surface_map, i2); + /* limit comps to 1... */ + if (surface_n1.Get_surface_charges().size() > 1) { + std::string charge_name = + surface_n1.Get_surface_charges()[0].Get_name(); + surface_n1 = + sum_surface_comp(&surface_n1, 0, &surface_n1, charge_name, 1, + surface_n1.Get_surface_comps()[0].Get_Dw()); + } + f1 = 0; + } + } + /* find the (possibly modified) surface in cell i2... */ + f2 = 1; + surface_n2_ptr = Utilities::Rxn_find(Rxn_temp_surface_map, i2); - if (surface_n2_ptr != NULL) - { - surface_n2 = *surface_n2_ptr; - } - /* if not found... */ - else - { - //n2 = 1; - /* copy it from surface_ptr2... */ - if (surface_ptr2 != NULL) - { - surface_n2 = *surface_ptr2; - } - else - { - /* or make it a mobile copy of the surface in cell i1... */ - surface_n2 = mobile_surface_copy(surface_ptr1, i2, false); - /* limit comps to 1... */ - if (surface_n2.Get_surface_charges().size() > 1) - { - std::string charge_name = surface_n2.Get_surface_charges()[0].Get_name(); - surface_n2 = sum_surface_comp(&surface_n2, 0, &surface_n2, charge_name, 1, - surface_n2.Get_surface_comps()[0].Get_Dw()); - } - f2 = 0; - } - } + if (surface_n2_ptr != NULL) { + surface_n2 = *surface_n2_ptr; + } + /* if not found... */ + else { + // n2 = 1; + /* copy it from surface_ptr2... */ + if (surface_ptr2 != NULL) { + surface_n2 = *surface_ptr2; + } else { + /* or make it a mobile copy of the surface in cell i1... */ + surface_n2 = mobile_surface_copy(surface_ptr1, i2, false); + /* limit comps to 1... */ + if (surface_n2.Get_surface_charges().size() > 1) { + std::string charge_name = + surface_n2.Get_surface_charges()[0].Get_name(); + surface_n2 = + sum_surface_comp(&surface_n2, 0, &surface_n2, charge_name, 1, + surface_n2.Get_surface_comps()[0].Get_Dw()); + } + f2 = 0; + } + } - /* For MCD, step 2b. Adapt mixf to default values... */ - if (multi_Dflag) - { - mixf_store *= - (cell_data[i1].por <= cell_data[i2].por ? cell_data[i1].por : cell_data[i2].por); - mixf_store /= (default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor); - } + /* For MCD, step 2b. Adapt mixf to default values... */ + if (multi_Dflag) { + mixf_store *= + (cell_data[i1].por <= cell_data[i2].por ? cell_data[i1].por + : cell_data[i2].por); + mixf_store /= (default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor); + } - /* mix in comps with the same charge structure... */ - if (surf2) - { - for (k = 0; k < (int) surface_ptr2->Get_surface_comps().size(); k++) - { - cxxSurfaceComp *comp_k_ptr = &(surface_ptr2->Get_surface_comps()[k]); - std::string charge_name = comp_k_ptr->Get_charge_name(); - if (comp_k_ptr->Get_Dw() == 0) - continue; - charge_done = FALSE; - for (k1 = 0; k1 < k; k1++) - { - cxxSurfaceComp *comp_k1_ptr = &(surface_ptr2->Get_surface_comps()[k1]); - if (comp_k_ptr->Get_charge_name() == comp_k1_ptr->Get_charge_name()) - { - charge_done = TRUE; - break; - } - } - if (charge_done) - continue; + /* mix in comps with the same charge structure... */ + if (surf2) { + for (k = 0; k < (int)surface_ptr2->Get_surface_comps().size(); k++) { + cxxSurfaceComp *comp_k_ptr = &(surface_ptr2->Get_surface_comps()[k]); + std::string charge_name = comp_k_ptr->Get_charge_name(); + if (comp_k_ptr->Get_Dw() == 0) + continue; + charge_done = FALSE; + for (k1 = 0; k1 < k; k1++) { + cxxSurfaceComp *comp_k1_ptr = + &(surface_ptr2->Get_surface_comps()[k1]); + if (comp_k_ptr->Get_charge_name() == + comp_k1_ptr->Get_charge_name()) { + charge_done = TRUE; + break; + } + } + if (charge_done) + continue; - /* find diffusion coefficients of surfaces... */ - if (multi_Dflag) - { - Dp2 = comp_k_ptr->Get_Dw() * - pow(cell_data[i2].por, multi_Dn) * viscos_f0; - Dp1 = 0; - if (surf1) - { - for (k1 = 0; k1 < (int) surface_ptr1->Get_surface_comps().size(); k1++) - { - cxxSurfaceComp *comp_k1_ptr = &(surface_ptr1->Get_surface_comps()[k1]); - if (strcmp(comp_k1_ptr->Get_formula().c_str(), - comp_k_ptr->Get_formula().c_str()) != 0) - continue; - Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f0; - break; - } - } - if (Dp1 > 0) - Dp2 = (Dp2 + Dp1) / 2; + /* find diffusion coefficients of surfaces... */ + if (multi_Dflag) { + Dp2 = comp_k_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * + viscos_f0; + Dp1 = 0; + if (surf1) { + for (k1 = 0; k1 < (int)surface_ptr1->Get_surface_comps().size(); + k1++) { + cxxSurfaceComp *comp_k1_ptr = + &(surface_ptr1->Get_surface_comps()[k1]); + if (strcmp(comp_k1_ptr->Get_formula().c_str(), + comp_k_ptr->Get_formula().c_str()) != 0) + continue; + Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * + viscos_f0; + break; + } + } + if (Dp1 > 0) + Dp2 = (Dp2 + Dp1) / 2; - /* and adapt the mixing factor... */ - mixf = mixf_store * Dp2; - mixf /= Utilities::Rxn_find(Rxn_solution_map, i2)->Get_mass_water(); - } + /* and adapt the mixing factor... */ + mixf = mixf_store * Dp2; + mixf /= Utilities::Rxn_find(Rxn_solution_map, i2)->Get_mass_water(); + } - if (mixf < 1e-8) - mixf = 0; - if (mixf > 0.99999999) - mixf = 0.99999999; - surface_n1 = sum_surface_comp(&surface_n1, f1, surface_ptr2, charge_name, mixf, - surface_ptr2->Get_surface_comps()[k].Get_Dw()); - f1 = 1; + if (mixf < 1e-8) + mixf = 0; + if (mixf > 0.99999999) + mixf = 0.99999999; + surface_n1 = + sum_surface_comp(&surface_n1, f1, surface_ptr2, charge_name, mixf, + surface_ptr2->Get_surface_comps()[k].Get_Dw()); + f1 = 1; - surface_n2 = sum_surface_comp(&surface_n2, f2, surface_ptr2, charge_name, -mixf, - surface_ptr2->Get_surface_comps()[k].Get_Dw()); - } - } + surface_n2 = sum_surface_comp( + &surface_n2, f2, surface_ptr2, charge_name, -mixf, + surface_ptr2->Get_surface_comps()[k].Get_Dw()); + } + } - if (surf1) - { - for (k = 0; k < (int) surface_ptr1->Get_surface_comps().size(); k++) - { - cxxSurfaceComp *comp_k_ptr = &(surface_ptr1->Get_surface_comps()[k]); - std::string charge_name = comp_k_ptr->Get_charge_name(); - if (comp_k_ptr->Get_Dw() == 0) - continue; - charge_done = FALSE; - for (k1 = 0; k1 < k; k1++) - { - cxxSurfaceComp *comp_k1_ptr = &(surface_ptr1->Get_surface_comps()[k1]); - if (comp_k_ptr->Get_charge_name() == comp_k1_ptr->Get_charge_name()) - { - charge_done = TRUE; - break; - } - } - if (charge_done) - continue; + if (surf1) { + for (k = 0; k < (int)surface_ptr1->Get_surface_comps().size(); k++) { + cxxSurfaceComp *comp_k_ptr = &(surface_ptr1->Get_surface_comps()[k]); + std::string charge_name = comp_k_ptr->Get_charge_name(); + if (comp_k_ptr->Get_Dw() == 0) + continue; + charge_done = FALSE; + for (k1 = 0; k1 < k; k1++) { + cxxSurfaceComp *comp_k1_ptr = + &(surface_ptr1->Get_surface_comps()[k1]); + if (comp_k_ptr->Get_charge_name() == + comp_k1_ptr->Get_charge_name()) { + charge_done = TRUE; + break; + } + } + if (charge_done) + continue; - /* find diffusion coefficients of surfaces... */ - if (multi_Dflag) - { - Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f0; + /* find diffusion coefficients of surfaces... */ + if (multi_Dflag) { + Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * + viscos_f0; - Dp2 = 0; - if (surf2) - { - for (k1 = 0; k1 < (int) surface_ptr2->Get_surface_comps().size(); k1++) - { - cxxSurfaceComp *comp_k1_ptr = &(surface_ptr2->Get_surface_comps()[k1]); - if (strcmp(comp_k1_ptr->Get_formula().c_str(), - comp_k_ptr->Get_formula().c_str()) != 0) - continue; - Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f0; - break; - } - } - if (Dp2 > 0) - Dp1 = (Dp1 + Dp2) / 2; + Dp2 = 0; + if (surf2) { + for (k1 = 0; k1 < (int)surface_ptr2->Get_surface_comps().size(); + k1++) { + cxxSurfaceComp *comp_k1_ptr = + &(surface_ptr2->Get_surface_comps()[k1]); + if (strcmp(comp_k1_ptr->Get_formula().c_str(), + comp_k_ptr->Get_formula().c_str()) != 0) + continue; + Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * + viscos_f0; + break; + } + } + if (Dp2 > 0) + Dp1 = (Dp1 + Dp2) / 2; - /* and adapt the mixing factor... */ - mixf = mixf_store * Dp1; - mixf /= Utilities::Rxn_find(Rxn_solution_map, i1)->Get_mass_water(); - } + /* and adapt the mixing factor... */ + mixf = mixf_store * Dp1; + mixf /= Utilities::Rxn_find(Rxn_solution_map, i1)->Get_mass_water(); + } - if (mixf < 1e-8) - mixf = 0; - if (mixf > 0.99999999) - mixf = 0.99999999; - surface_n2 = sum_surface_comp(&surface_n2, f2, surface_ptr1, charge_name, mixf, - surface_ptr1->Get_surface_comps()[k].Get_Dw()); - f2 = 1; + if (mixf < 1e-8) + mixf = 0; + if (mixf > 0.99999999) + mixf = 0.99999999; + surface_n2 = + sum_surface_comp(&surface_n2, f2, surface_ptr1, charge_name, mixf, + surface_ptr1->Get_surface_comps()[k].Get_Dw()); + f2 = 1; - surface_n1 = sum_surface_comp(&surface_n1, f1, surface_ptr1, charge_name, -mixf, - surface_ptr1->Get_surface_comps()[k].Get_Dw()); - } - } + surface_n1 = sum_surface_comp( + &surface_n1, f1, surface_ptr1, charge_name, -mixf, + surface_ptr1->Get_surface_comps()[k].Get_Dw()); + } + } - /* - * Step 3. copy surface[n1] and [n2] in a new temporary surface... - */ - if (surface_n1.Get_n_user() == -99) - continue; + /* + * Step 3. copy surface[n1] and [n2] in a new temporary surface... + */ + if (surface_n1.Get_n_user() == -99) + continue; - surface_n1.Set_n_user_both(i1); - Rxn_temp_surface_map[i1] = surface_n1; + surface_n1.Set_n_user_both(i1); + Rxn_temp_surface_map[i1] = surface_n1; - assert(surface_n2.Get_n_user() != -99); - assert(surface_n2.Get_n_user() == i2); - surface_n2.Set_n_user_both(i2); - Rxn_temp_surface_map[i2] = surface_n2; - } - } - /* - * Step 4. Diffusion is done. New surfaces can be copied in the cells... - */ - //n2 = 0; - std::map::iterator jit = Rxn_temp_surface_map.begin(); - for (; jit != Rxn_temp_surface_map.end(); jit++) - { - i = jit->first; - assert(i == jit->second.Get_n_user()); - if ((i == 0 && bcon_first == 1) || (i == count_cells + 1 && bcon_last == 1)) - { - continue; - } - if (i >= 0 && i <= 1 + count_cells * (1 + stag_data.count_stag)) - { - surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i); - //if (surface_ptr1 != NULL) - //{ - // Rxn_surface_map[i] = jit->second; - //} - //else - { - //Add to map - Rxn_surface_map[i] = jit->second; - } - } - } - return (OK); + assert(surface_n2.Get_n_user() != -99); + assert(surface_n2.Get_n_user() == i2); + surface_n2.Set_n_user_both(i2); + Rxn_temp_surface_map[i2] = surface_n2; + } + } + /* + * Step 4. Diffusion is done. New surfaces can be copied in the cells... + */ + // n2 = 0; + std::map::iterator jit = Rxn_temp_surface_map.begin(); + for (; jit != Rxn_temp_surface_map.end(); jit++) { + i = jit->first; + assert(i == jit->second.Get_n_user()); + if ((i == 0 && bcon_first == 1) || + (i == count_cells + 1 && bcon_last == 1)) { + continue; + } + if (i >= 0 && i <= 1 + count_cells * (1 + stag_data.count_stag)) { + surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i); + // if (surface_ptr1 != NULL) + //{ + // Rxn_surface_map[i] = jit->second; + // } + // else + { + // Add to map + Rxn_surface_map[i] = jit->second; + } + } + } + return (OK); } /* ---------------------------------------------------------------------- */ -int Phreeqc:: -reformat_surf(const char *comp_name, LDBLE fraction, const char *new_comp_name, -LDBLE new_Dw, int l_cell) +int Phreeqc::reformat_surf(const char *comp_name, LDBLE fraction, + const char *new_comp_name, LDBLE new_Dw, int l_cell) /* ---------------------------------------------------------------------- */ { - cxxSurface *surface_ptr; + cxxSurface *surface_ptr; - if ((surface_ptr = Utilities::Rxn_find(Rxn_surface_map, l_cell)) == NULL) - return (OK); - if (surface_ptr->Find_charge(comp_name) == NULL) - return (OK); - // Assume comp_name is charge name - std::string old_charge_name = comp_name; - std::string new_charge_name = new_comp_name; - if (fraction > 0.99999999) - fraction = 0.99999999; + if ((surface_ptr = Utilities::Rxn_find(Rxn_surface_map, l_cell)) == NULL) + return (OK); + if (surface_ptr->Find_charge(comp_name) == NULL) + return (OK); + // Assume comp_name is charge name + std::string old_charge_name = comp_name; + std::string new_charge_name = new_comp_name; + if (fraction > 0.99999999) + fraction = 0.99999999; - cxxSurface temp_surface(*surface_ptr); + cxxSurface temp_surface(*surface_ptr); - cxxSurface change; + cxxSurface change; - for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) - { - cxxSurfaceComp *comp_ptr = &(temp_surface.Get_surface_comps()[i]); - std::string charge_name = comp_ptr->Get_charge_name(); - if (charge_name == old_charge_name) - { - cxxSurfaceComp comp(*comp_ptr); - comp.multiply(fraction); - std::string std_comp_name = comp_ptr->Get_formula(); - Utilities::replace(comp_name, new_comp_name, std_comp_name); - comp.Set_formula(std_comp_name.c_str()); - comp.Set_charge_name(new_comp_name); - cxxNameDouble nd; - cxxNameDouble::iterator it; - for (it = comp.Get_totals().begin(); it != comp.Get_totals().end(); it++) - { - std::string tot_name(it->first); - Utilities::replace(comp_name, new_comp_name, tot_name); - nd[tot_name] = it->second; - } - comp.Set_totals(nd); - change.Get_surface_comps().push_back(comp); - comp_ptr->multiply(1 - fraction); - } - } - for (size_t i = 0; i < temp_surface.Get_surface_charges().size(); i++) - { - cxxSurfaceCharge *charge_ptr = &(temp_surface.Get_surface_charges()[i]); - std::string charge_name = charge_ptr->Get_name(); - if (charge_name == old_charge_name) - { - cxxSurfaceCharge charge(*charge_ptr); - charge.multiply(fraction); - std::string std_charge_name = charge_ptr->Get_name(); - Utilities::replace(comp_name, new_comp_name, std_charge_name); - charge.Set_name(std_charge_name.c_str()); - change.Get_surface_charges().push_back(charge); - charge_ptr->multiply(1 - fraction); - } - } - temp_surface.add(change, 1.0); - // change Dw - for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) - { - cxxSurfaceComp *comp_ptr = &(temp_surface.Get_surface_comps()[i]); - std::string charge_name = comp_ptr->Get_charge_name(); - if (charge_name == new_charge_name) - { - comp_ptr->Set_Dw(new_Dw); - } - } - temp_surface.Set_transport(false); - for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) - { - if (temp_surface.Get_surface_comps()[i].Get_Dw() > 0) - { - temp_surface.Set_transport(true); - break; - } - } - temp_surface.Sort_comps(); - Rxn_surface_map[l_cell] = temp_surface; - return OK; + for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) { + cxxSurfaceComp *comp_ptr = &(temp_surface.Get_surface_comps()[i]); + std::string charge_name = comp_ptr->Get_charge_name(); + if (charge_name == old_charge_name) { + cxxSurfaceComp comp(*comp_ptr); + comp.multiply(fraction); + std::string std_comp_name = comp_ptr->Get_formula(); + Utilities::replace(comp_name, new_comp_name, std_comp_name); + comp.Set_formula(std_comp_name.c_str()); + comp.Set_charge_name(new_comp_name); + cxxNameDouble nd; + cxxNameDouble::iterator it; + for (it = comp.Get_totals().begin(); it != comp.Get_totals().end(); + it++) { + std::string tot_name(it->first); + Utilities::replace(comp_name, new_comp_name, tot_name); + nd[tot_name] = it->second; + } + comp.Set_totals(nd); + change.Get_surface_comps().push_back(comp); + comp_ptr->multiply(1 - fraction); + } + } + for (size_t i = 0; i < temp_surface.Get_surface_charges().size(); i++) { + cxxSurfaceCharge *charge_ptr = &(temp_surface.Get_surface_charges()[i]); + std::string charge_name = charge_ptr->Get_name(); + if (charge_name == old_charge_name) { + cxxSurfaceCharge charge(*charge_ptr); + charge.multiply(fraction); + std::string std_charge_name = charge_ptr->Get_name(); + Utilities::replace(comp_name, new_comp_name, std_charge_name); + charge.Set_name(std_charge_name.c_str()); + change.Get_surface_charges().push_back(charge); + charge_ptr->multiply(1 - fraction); + } + } + temp_surface.add(change, 1.0); + // change Dw + for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) { + cxxSurfaceComp *comp_ptr = &(temp_surface.Get_surface_comps()[i]); + std::string charge_name = comp_ptr->Get_charge_name(); + if (charge_name == new_charge_name) { + comp_ptr->Set_Dw(new_Dw); + } + } + temp_surface.Set_transport(false); + for (size_t i = 0; i < temp_surface.Get_surface_comps().size(); i++) { + if (temp_surface.Get_surface_comps()[i].Get_Dw() > 0) { + temp_surface.Set_transport(true); + break; + } + } + temp_surface.Sort_comps(); + Rxn_surface_map[l_cell] = temp_surface; + return OK; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -viscosity(cxxSurface *surf_ptr) +LDBLE Phreeqc::viscosity(cxxSurface *surf_ptr) /* ---------------------------------------------------------------------- */ { - if (surf_ptr && !surf_ptr->Get_calc_viscosity()) - { - for (int i = 0; i < (int)surf_ptr->Get_surface_charges().size(); i++) - surf_ptr->Get_surface_charges()[i].Set_DDL_viscosity(surf_ptr->Get_DDL_viscosity()); - return surf_ptr->Get_DDL_viscosity(); - } + if (surf_ptr && !surf_ptr->Get_calc_viscosity()) { + for (int i = 0; i < (int)surf_ptr->Get_surface_charges().size(); i++) + surf_ptr->Get_surface_charges()[i].Set_DDL_viscosity( + surf_ptr->Get_DDL_viscosity()); + return surf_ptr->Get_DDL_viscosity(); + } - /* from Atkins, 1994. Physical Chemistry, 5th ed. */ - //viscos = - // pow((LDBLE) 10., - // -(1.37023 * (tc_x - 20) + - // 0.000836 * (tc_x - 20) * (tc_x - 20)) / (109 + tc_x)); - /* Huber et al., 2009, J. Phys. Chem. Ref. Data, Vol. 38, 101-125 */ - LDBLE H[4] = { 1.67752, 2.20462, 0.6366564, -0.241605 }; - LDBLE Tb = (tc_x + 273.15) / 647.096, denom = H[0], mu0; - int i, j, i1; - for (i = 1; i < 4; i++) - denom += H[i] / pow(Tb, i); - mu0 = 100.0 * sqrt(Tb) / denom; + /* Huber et al., 2009, J. Phys. Chem. Ref. Data, Vol. 38, 101-125 */ + LDBLE H[4] = {1.67752, 2.20462, 0.6366564, -0.241605}; + LDBLE Tb = (tc_x + 273.15) / 647.096, denom = H[0], mu0; + int i, j, i1; + for (i = 1; i < 4; i++) + denom += H[i] / pow(Tb, i); + mu0 = 100.0 * sqrt(Tb) / denom; - LDBLE H2[42] = - { 5.20094e-1, 2.22531e-1, -2.81378e-1, 1.61913e-1, -3.25372e-2, 0, 0, - 8.50895e-2, 9.99115e-1, -9.06851e-1, 2.57399e-1, 0, 0, 0, - -1.08374, 1.88797, -7.72479e-1, 0, 0, 0, 0, - -2.89555e-1, 1.26613, -4.89837e-1, 0, 6.98452e-2, 0, -4.35673e-3, - 0, 0, -2.57040e-1, 0, 0, 8.72102e-3, 0, - 0, 1.20573e-1, 0, 0, 0, 0, -5.93264e-4 }; - LDBLE Rb = rho_0 / 0.322, Tb_1, Rb_1, S1 = 0.0, S2, mu1; - Tb_1 = 1.0 / Tb - 1.0; Rb_1 = Rb - 1.0; - for (i = 0; i < 6; i++) - { - S2 = 0.0; - for (j = 0; j < 7; j++) - { - i1 = 7 * i; - if (!H2[i1 + j]) - continue; - if (j) - S2 += H2[i1 + j] * pow(Rb_1, j); - else - S2 += H2[i1]; - } - if (i) - S1 += S2 * pow(Tb_1, i); - else - S1 += S2; - } - mu1 = exp(Rb * S1); - viscos_0 = viscos = mu0 * mu1 / 1e3; - viscos_0_25 = 0.8900239182946; - //#define OLD_VISCOSITY + LDBLE H2[42] = { + 5.20094e-1, 2.22531e-1, -2.81378e-1, 1.61913e-1, -3.25372e-2, + 0, 0, 8.50895e-2, 9.99115e-1, -9.06851e-1, + 2.57399e-1, 0, 0, 0, -1.08374, + 1.88797, -7.72479e-1, 0, 0, 0, + 0, -2.89555e-1, 1.26613, -4.89837e-1, 0, + 6.98452e-2, 0, -4.35673e-3, 0, 0, + -2.57040e-1, 0, 0, 8.72102e-3, 0, + 0, 1.20573e-1, 0, 0, 0, + 0, -5.93264e-4}; + LDBLE Rb = rho_0 / 0.322, Tb_1, Rb_1, S1 = 0.0, S2, mu1; + Tb_1 = 1.0 / Tb - 1.0; + Rb_1 = Rb - 1.0; + for (i = 0; i < 6; i++) { + S2 = 0.0; + for (j = 0; j < 7; j++) { + i1 = 7 * i; + if (!H2[i1 + j]) + continue; + if (j) + S2 += H2[i1 + j] * pow(Rb_1, j); + else + S2 += H2[i1]; + } + if (i) + S1 += S2 * pow(Tb_1, i); + else + S1 += S2; + } + mu1 = exp(Rb * S1); + viscos_0 = viscos = mu0 * mu1 / 1e3; + viscos_0_25 = 0.8900239182946; + // #define OLD_VISCOSITY #ifdef OLD_VISCOSITY - /* from Atkins, 1994. Physical Chemistry, 5th ed. */ - viscos = - pow((LDBLE) 10., - -(1.37023 * (tc_x - 20) + - 0.000836 * (tc_x - 20) * (tc_x - 20)) / (109 + tc_x)); - viscos_0_25 = 0.88862; + /* from Atkins, 1994. Physical Chemistry, 5th ed. */ + viscos = pow((LDBLE)10., + -(1.37023 * (tc_x - 20) + 0.000836 * (tc_x - 20) * (tc_x - 20)) / + (109 + tc_x)); + viscos_0_25 = 0.88862; #endif - //return viscos; - if (!print_viscosity) - return viscos; + // return viscos; + if (!print_viscosity) + return viscos; - /* (modified) Jones-Dole eqn for viscosity: - viscos / viscos_0 = - 1 + A * eq_tot^0.5 + - f_an * (Sum(B_i * m_i) + - Sum(D_i * m_i * ((1 + f_I) * mu_x^d3_i + (m_i * f_z)^d3_i) / (2 + f_I))) - A calculated from Falkenhagen-Dole - B_i = b0 + b1*exp(b2 * tc), b0..2 in Jones_Dole[0..2], read in SOLUTION_SPECIES - D_i = d1 * exp(d2 * tc), d1, 2 in Jones_Dole[3, 4] - d3_i in Jones_Dole[5] - Jones_Dole[6] contains the anion factor, 1 for Cl-, variable for other anions - f_z = (z * z + |z|) / 2, the contribution of the ion to mu_x, if z = 0: f_z = mu_x / m_i - f_I = variable, depends on d3_i > 1, or d3_i < 1. - tc is limited to 200 C. + /* (modified) Jones-Dole eqn for viscosity: + viscos / viscos_0 = + 1 + A * eq_tot^0.5 + + f_an * (Sum(B_i * m_i) + + Sum(D_i * m_i * ((1 + f_I) * mu_x^d3_i + (m_i * f_z)^d3_i) / (2 + f_I))) + A calculated from Falkenhagen-Dole + B_i = b0 + b1*exp(b2 * tc), b0..2 in Jones_Dole[0..2], read in + SOLUTION_SPECIES D_i = d1 * exp(d2 * tc), d1, 2 in Jones_Dole[3, 4] d3_i in + Jones_Dole[5] Jones_Dole[6] contains the anion factor, 1 for Cl-, variable for + other anions f_z = (z * z + |z|) / 2, the contribution of the ion to mu_x, if + z = 0: f_z = mu_x / m_i f_I = variable, depends on d3_i > 1, or d3_i < 1. tc + is limited to 200 C. - A from Falkenhagen-Dole for a salt: - A = 4.3787e-14 * TK**1.5 / (eps_r**0.5)* (z1 + z2)**-0.5 / (D1 * D2) * psi - psi = (D1*z2 + D2*z1)/4 - z1*z2 * (D1-D2)**2 / ((D1*z1 + D2*z2)**0.5 + ((D1 + D2) * (z1 + z2))**0.5)**2 - D1, z1 for the cation, D2, |z2| for the anion of the salt. - We use the harmonic mean of the Dw's, and the arithmetic mean of the z's, - both weighted by the equivalent concentration. - */ - LDBLE D1, D2, z1, z2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, t1, t2, t3, fan = 1; - LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc, l_moles, l_water, l_mu_x, dw_t_visc; + A from Falkenhagen-Dole for a salt: + A = 4.3787e-14 * TK**1.5 / (eps_r**0.5)* (z1 + z2)**-0.5 / (D1 * D2) * psi + psi = (D1*z2 + D2*z1)/4 - z1*z2 * (D1-D2)**2 / ((D1*z1 + D2*z2)**0.5 + ((D1 + + D2) * (z1 + z2))**0.5)**2 D1, z1 for the cation, D2, |z2| for the anion of the + salt. We use the harmonic mean of the Dw's, and the arithmetic mean of the + z's, both weighted by the equivalent concentration. + */ + LDBLE D1, D2, z1, z2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, + t1, t2, t3, fan = 1; + LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc, + l_moles, l_water, l_mu_x, dw_t_visc; - m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = V_Cl = 0; + m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = + V_Cl = 0; - tc = (tc_x > 200) ? 200 : tc_x; - l_water = mass_water_aq_x; - l_mu_x = mu_x; - - - int i1_last; - if (surf_ptr == NULL) - i1_last = 1; - else - { - i1_last = (int)surf_ptr->Get_surface_charges().size(); - if (i1_last > 1) - i1_last += 1; - } - std::map z_g_map; - cxxSurfaceCharge s_charge_p; - LDBLE ratio_surf_aq = mass_water_surfaces_x / mass_water_aq_x; - for (i1 = 0; i1 < i1_last; i1++) - { - Bc = Dc = Dw = m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = 0; - if (surf_ptr) - { - z_g_map.clear(); - if (i1_last == 1 || i1 < i1_last - 1) - { - s_charge_p = surf_ptr->Get_surface_charges()[i1]; - l_water = s_charge_p.Get_mass_water(); - z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end()); - for (std::map::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x) - x->second *= ratio_surf_aq; - } - else - { - s_charge_p = surf_ptr->Get_surface_charges()[0]; - z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end()); - for (i = 1; i < i1_last - 1; i++) - { - s_charge_p = surf_ptr->Get_surface_charges()[i]; - for (std::map::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x) - x->second += s_charge_p.Get_z_gMCD_map()[x->first]; - } - for (std::map::iterator x = z_g_map.begin(); x != z_g_map.end(); ++x) - x->second *= ratio_surf_aq; - l_water = mass_water_surfaces_x; - } - l_mu_x = eq_plus = eq_min = 0; - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) - continue; - if (s_x[i]->lm < -9 || s_x[i] == 0) - continue; - l_moles = s_x[i]->moles * s_x[i]->z * z_g_map.find(s_x[i]->z)->second; - if (s_x[i]->z < 0) - eq_min += l_moles; - else - eq_plus += l_moles; - l_mu_x += l_moles * s_x[i]->z; - } - l_mu_x += fabs(eq_plus + eq_min); // add surface charge - l_mu_x /= (2 * l_water); - eq_plus = eq_min = 0; - } + tc = (tc_x > 200) ? 200 : tc_x; + l_water = mass_water_aq_x; + l_mu_x = mu_x; - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) - continue; - if ((lm = s_x[i]->lm) < -9) - continue; - l_moles = s_x[i]->moles; - if (surf_ptr != NULL) - { - l_moles *= z_g_map.find(s_x[i]->z)->second; - } - if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3]) - { - dw_t_visc = 0; - t1 = l_moles / l_water; - if (t1 < 1e-9) - continue; - l_z = fabs(s_x[i]->z); - if (l_z) - f_z = (l_z * l_z + l_z) / 2; - else - f_z = l_mu_x / t1; - //if data at tc's other than 25 are scarce, put the values found for 25 C in [7] and [8], optimize [1], [2], and [4]... - if (s_x[i]->Jones_Dole[7] || s_x[i]->Jones_Dole[8]) - { - s_x[i]->Jones_Dole[0] = s_x[i]->Jones_Dole[7] - - s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * 25.0); - s_x[i]->Jones_Dole[3] = - s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0); - } - // find B * m and D * m * mu^d3 - dw_t_visc = (s_x[i]->Jones_Dole[0] + - s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1; - Bc += dw_t_visc; - // define f_I from the exponent of the D * m^d3 term... - if (s_x[i]->Jones_Dole[5] >= 1) - t2 = l_mu_x / 3 / s_x[i]->Jones_Dole[5]; - else if (s_x[i]->Jones_Dole[5] > 0.4) - t2 = -0.8 / s_x[i]->Jones_Dole[5]; - else - t2 = -1; - t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) * - t1 * (pow(l_mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2); - if (t3 < -1e-5) - t3 = 0; - Dc += t3; - if (!surf_ptr) s_x[i]->dw_t_visc = dw_t_visc + t3; - //output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc )); - } - // parms for A and V_an. 7/26/24: added V_an calculation for gases z = 0 - if ((l_z = s_x[i]->z) == 0) - { - if (s_x[i]->Jones_Dole[6]) - { - V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; - m_an += l_moles; - } - continue; - } - if ((Dw = s_x[i]->dw) == 0) - continue; - Dw *= (0.89 / viscos_0 * tk_x / 298.15); - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); - if (l_z < 0) - { - if (!strcmp(s_x[i]->name, "Cl-")) - // volumina for f_an... - { - V_Cl = s_x[i]->logk[vm_tc]; - V_an += V_Cl * l_moles; - m_an += l_moles; - } - else if (s_x[i]->Jones_Dole[6]) - { - V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; - m_an += l_moles; - } - // anions for A... - m_min += l_moles; - t1 = l_moles * l_z; - eq_min -= t1; - eq_dw_min -= t1 / Dw; - } - else - { - // cations for A... - m_plus += l_moles; - t1 = l_moles * l_z; - eq_plus += t1; - eq_dw_plus += t1 / Dw; - } - } - if (m_plus && m_min && eq_dw_plus && eq_dw_min) - { - z1 = eq_plus / m_plus; z2 = eq_min / m_min; - D1 = eq_plus / eq_dw_plus; D2 = eq_min / eq_dw_min; + int i1_last; + if (surf_ptr == NULL) + i1_last = 1; + else { + i1_last = (int)surf_ptr->Get_surface_charges().size(); + if (i1_last > 1) + i1_last += 1; + } + std::map z_g_map; + cxxSurfaceCharge s_charge_p; + LDBLE ratio_surf_aq = mass_water_surfaces_x / mass_water_aq_x; + for (i1 = 0; i1 < i1_last; i1++) { + Bc = Dc = Dw = m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = + V_an = m_an = 0; + if (surf_ptr) { + z_g_map.clear(); + if (i1_last == 1 || i1 < i1_last - 1) { + s_charge_p = surf_ptr->Get_surface_charges()[i1]; + l_water = s_charge_p.Get_mass_water(); + z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), + s_charge_p.Get_z_gMCD_map().end()); + for (std::map::iterator x = z_g_map.begin(); + x != z_g_map.end(); ++x) + x->second *= ratio_surf_aq; + } else { + s_charge_p = surf_ptr->Get_surface_charges()[0]; + z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), + s_charge_p.Get_z_gMCD_map().end()); + for (i = 1; i < i1_last - 1; i++) { + s_charge_p = surf_ptr->Get_surface_charges()[i]; + for (std::map::iterator x = z_g_map.begin(); + x != z_g_map.end(); ++x) + x->second += s_charge_p.Get_z_gMCD_map()[x->first]; + } + for (std::map::iterator x = z_g_map.begin(); + x != z_g_map.end(); ++x) + x->second *= ratio_surf_aq; + l_water = mass_water_surfaces_x; + } + l_mu_x = eq_plus = eq_min = 0; + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if (s_x[i]->lm < -9 || s_x[i] == 0) + continue; + l_moles = s_x[i]->moles * s_x[i]->z * z_g_map.find(s_x[i]->z)->second; + if (s_x[i]->z < 0) + eq_min += l_moles; + else + eq_plus += l_moles; + l_mu_x += l_moles * s_x[i]->z; + } + l_mu_x += fabs(eq_plus + eq_min); // add surface charge + l_mu_x /= (2 * l_water); + eq_plus = eq_min = 0; + } - t1 = (D1 - D2) / (sqrt(D1 * z1 + D2 * z2) + sqrt((D1 + D2) * (z1 + z2))); - psi = (D1 * z2 + D2 * z1) / 4.0 - z1 * z2 * t1 * t1; - // Here A is A * viscos_0, avoids multiplication later on... - A = 4.3787e-14 * pow(tk_x, 1.5) / (sqrt(eps_r * (z1 + z2) / ((z1 > z2) ? z1 : z2)) * (D1 * D2)) * psi; - } - else - A = 0; - viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / l_water); - if (m_an) - V_an /= m_an; - if (!V_Cl) - V_Cl = calc_vm_Cl(); - if (V_an && V_Cl) - fan = 2 - V_an / V_Cl; - else - fan = 1; - if (Dc < 0) - Dc = 0; // provisional... - viscos += viscos_0 * fan * (Bc + Dc); - if (viscos < 0) - { - viscos = viscos_0; - warning_msg("viscosity < 0, reset to viscosity of pure water"); - } - if (!surf_ptr) - { - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) - continue; - if ((lm = s_x[i]->lm) < -9) - continue; - if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3]) - s_x[i]->dw_t_visc /= (Bc + Dc); - } - } - else //if (surf_ptr->Get_calc_viscosity()) - { - if (i1_last == 1) - { - surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos); - surf_ptr->Set_DDL_viscosity(viscos); - } - else if (i1 < i1_last - 1) - surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos); - else if (i1 == i1_last - 1) - surf_ptr->Set_DDL_viscosity(viscos); - } - } - return viscos; + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if ((lm = s_x[i]->lm) < -9) + continue; + l_moles = s_x[i]->moles; + if (surf_ptr != NULL) { + l_moles *= z_g_map.find(s_x[i]->z)->second; + } + if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || + s_x[i]->Jones_Dole[3]) { + dw_t_visc = 0; + t1 = l_moles / l_water; + if (t1 < 1e-9) + continue; + l_z = fabs(s_x[i]->z); + if (l_z) + f_z = (l_z * l_z + l_z) / 2; + else + f_z = l_mu_x / t1; + // if data at tc's other than 25 are scarce, put the values found for 25 + // C in [7] and [8], optimize [1], [2], and [4]... + if (s_x[i]->Jones_Dole[7] || s_x[i]->Jones_Dole[8]) { + s_x[i]->Jones_Dole[0] = + s_x[i]->Jones_Dole[7] - + s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * 25.0); + s_x[i]->Jones_Dole[3] = + s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0); + } + // find B * m and D * m * mu^d3 + dw_t_visc = (s_x[i]->Jones_Dole[0] + + s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * + t1; + Bc += dw_t_visc; + // define f_I from the exponent of the D * m^d3 term... + if (s_x[i]->Jones_Dole[5] >= 1) + t2 = l_mu_x / 3 / s_x[i]->Jones_Dole[5]; + else if (s_x[i]->Jones_Dole[5] > 0.4) + t2 = -0.8 / s_x[i]->Jones_Dole[5]; + else + t2 = -1; + t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) * t1 * + (pow(l_mu_x, s_x[i]->Jones_Dole[5]) * (1 + t2) + + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / + (2 + t2); + if (t3 < -1e-5) + t3 = 0; + Dc += t3; + if (!surf_ptr) + s_x[i]->dw_t_visc = dw_t_visc + t3; + // output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc + // )); + } + // parms for A and V_an. 7/26/24: added V_an calculation for gases z = 0 + if ((l_z = s_x[i]->z) == 0) { + if (s_x[i]->Jones_Dole[6]) { + V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; + m_an += l_moles; + } + continue; + } + if ((Dw = s_x[i]->dw) == 0) + continue; + Dw *= viscos_0_25 / viscos_0; + if (s_x[i]->dw_t) + Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); + if (l_z < 0) { + if (!strcmp(s_x[i]->name, "Cl-")) + // volumina for f_an... + { + V_Cl = s_x[i]->logk[vm_tc]; + V_an += V_Cl * l_moles; + m_an += l_moles; + } else if (s_x[i]->Jones_Dole[6]) { + V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; + m_an += l_moles; + } + // anions for A... + m_min += l_moles; + t1 = l_moles * l_z; + eq_min -= t1; + eq_dw_min -= t1 / Dw; + } else { + // cations for A... + m_plus += l_moles; + t1 = l_moles * l_z; + eq_plus += t1; + eq_dw_plus += t1 / Dw; + } + } + if (m_plus && m_min && eq_dw_plus && eq_dw_min) { + z1 = eq_plus / m_plus; + z2 = eq_min / m_min; + D1 = eq_plus / eq_dw_plus; + D2 = eq_min / eq_dw_min; + + t1 = (D1 - D2) / (sqrt(D1 * z1 + D2 * z2) + sqrt((D1 + D2) * (z1 + z2))); + psi = (D1 * z2 + D2 * z1) / 4.0 - z1 * z2 * t1 * t1; + // Here A is A * viscos_0, avoids multiplication later on... + A = 4.3787e-14 * pow(tk_x, 1.5) / + (sqrt(eps_r * (z1 + z2) / ((z1 > z2) ? z1 : z2)) * (D1 * D2)) * psi; + } else + A = 0; + viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / l_water); + if (m_an) + V_an /= m_an; + if (!V_Cl) + V_Cl = calc_vm_Cl(); + if (V_an && V_Cl) + fan = 2 - V_an / V_Cl; + else + fan = 1; + if (Dc < 0) + Dc = 0; // provisional... + viscos += viscos_0 * fan * (Bc + Dc); + if (viscos < 0) { + viscos = viscos_0; + warning_msg("viscosity < 0, reset to viscosity of pure water"); + } + if (!surf_ptr) { + for (i = 0; i < (int)this->s_x.size(); i++) { + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if ((lm = s_x[i]->lm) < -9) + continue; + if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || + s_x[i]->Jones_Dole[3]) + s_x[i]->dw_t_visc /= (Bc + Dc); + } + } else // if (surf_ptr->Get_calc_viscosity()) + { + if (i1_last == 1) { + surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos); + surf_ptr->Set_DDL_viscosity(viscos); + } else if (i1 < i1_last - 1) + surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos); + else if (i1 == i1_last - 1) + surf_ptr->Set_DDL_viscosity(viscos); + } + } + return viscos; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -calc_vm_Cl(void) +LDBLE Phreeqc::calc_vm_Cl(void) /* ---------------------------------------------------------------------- */ { - /* - * Calculate molar volume of Cl- with a Redlich type eqn: - Vm = Vm0(tc) + (Av / 2) * z^2 * I^0.5 + coef(tc) * I^(b4). - * Vm0(tc) is calc'd using supcrt parms, or from millero[0] + millero[1] * tc + millero[2] * tc^2 - * for Av * z^2 * I^0.5, see Redlich and Meyer, Chem. Rev. 64, 221. - Av is in (cm3/mol)(mol/kg)^-0.5, = DH_Av. - If b_Av != 0, the extended DH formula is used: I^0.5 /(1 + b_Av * DH_B * I^0.5). - DH_Av and DH_B are from calc_dielectrics(tc, pa). - * coef(tc) = logk[vmi1] + logk[vmi2] / (TK - 228) + logk[vmi3] * (TK - 228). - * b4 = logk[vmi4], or - * coef(tc) = millero[3] + millero[4] * tc + millero[5] * tc^2 - */ - LDBLE V_Cl = 0; - LDBLE pb_s = 2600. + patm_x * 1.01325, TK_s = tc_x + 45.15, sqrt_mu = sqrt(mu_x); - class species *s_ptr; + /* + * Calculate molar volume of Cl- with a Redlich type eqn: + Vm = Vm0(tc) + (Av / 2) * z^2 * I^0.5 + coef(tc) * I^(b4). + * Vm0(tc) is calc'd using supcrt parms, or from millero[0] + millero[1] * + tc + millero[2] * tc^2 + * for Av * z^2 * I^0.5, see Redlich and Meyer, Chem. Rev. 64, 221. + Av is in (cm3/mol)(mol/kg)^-0.5, = DH_Av. + If b_Av != 0, the extended DH formula is used: I^0.5 /(1 + b_Av * DH_B * + I^0.5). DH_Av and DH_B are from calc_dielectrics(tc, pa). * coef(tc) = + logk[vmi1] + logk[vmi2] / (TK - 228) + logk[vmi3] * (TK - 228). + * b4 = logk[vmi4], or + * coef(tc) = millero[3] + millero[4] * tc + millero[5] * tc^2 + */ + LDBLE V_Cl = 0; + LDBLE pb_s = 2600. + patm_x * 1.01325, TK_s = tc_x + 45.15, + sqrt_mu = sqrt(mu_x); + class species *s_ptr; - s_ptr = s_search("Cl-"); - if (!s_ptr) - return V_Cl; + s_ptr = s_search("Cl-"); + if (!s_ptr) + return V_Cl; - if (s_ptr->logk[vma1]) - { - /* supcrt volume at I = 0... */ - V_Cl = s_ptr->logk[vma1] + s_ptr->logk[vma2] / pb_s + - (s_ptr->logk[vma3] + s_ptr->logk[vma4] / pb_s) / TK_s - - s_ptr->logk[wref] * QBrn; + if (s_ptr->logk[vma1]) { + /* supcrt volume at I = 0... */ + V_Cl = s_ptr->logk[vma1] + s_ptr->logk[vma2] / pb_s + + (s_ptr->logk[vma3] + s_ptr->logk[vma4] / pb_s) / TK_s - + s_ptr->logk[wref] * QBrn; - /* the ionic strength term * I^0.5... */ - if (s_ptr->logk[b_Av] < 1e-5) - V_Cl += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu; - else - { - /* limit the Debye-Hueckel slope by b... */ - /* pitzer... */ - //s_ptr->rxn_x.logk[vm_tc] += s_ptr->z * s_ptr->z * 0.5 * DH_Av * - // log(1 + s_ptr->logk[b_Av] * sqrt(mu_x)) / s_ptr->logk[b_Av]; - /* extended DH... */ - V_Cl += s_ptr->z * s_ptr->z * 0.5 * DH_Av * - sqrt_mu / (1 + s_ptr->logk[b_Av] * DH_B * sqrt_mu); - } - /* plus the volume terms * I... */ - if (s_ptr->logk[vmi1] != 0.0 || s_ptr->logk[vmi2] != 0.0 || s_ptr->logk[vmi3] != 0.0) - { - LDBLE bi = s_ptr->logk[vmi1] + s_ptr->logk[vmi2] / TK_s + s_ptr->logk[vmi3] * TK_s; - if (s_ptr->logk[vmi4] == 1.0) - V_Cl += bi * mu_x; - else - V_Cl += bi * pow(mu_x, s_ptr->logk[vmi4]); - } - } - else if (s_ptr->millero[0]) - { - /* Millero volume at I = 0... */ - V_Cl = s_ptr->millero[0] + tc_x * (s_ptr->millero[1] + tc_x * s_ptr->millero[2]); - if (s_ptr->z) - { - /* the ionic strength terms... */ - V_Cl += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu + - (s_ptr->millero[3] + tc_x * (s_ptr->millero[4] + tc_x * s_ptr->millero[5])) * mu_x; - } - } - return V_Cl; + /* the ionic strength term * I^0.5... */ + if (s_ptr->logk[b_Av] < 1e-5) + V_Cl += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu; + else { + /* limit the Debye-Hueckel slope by b... */ + /* pitzer... */ + // s_ptr->rxn_x.logk[vm_tc] += s_ptr->z * s_ptr->z * 0.5 * DH_Av * + // log(1 + s_ptr->logk[b_Av] * sqrt(mu_x)) / s_ptr->logk[b_Av]; + /* extended DH... */ + V_Cl += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu / + (1 + s_ptr->logk[b_Av] * DH_B * sqrt_mu); + } + /* plus the volume terms * I... */ + if (s_ptr->logk[vmi1] != 0.0 || s_ptr->logk[vmi2] != 0.0 || + s_ptr->logk[vmi3] != 0.0) { + LDBLE bi = s_ptr->logk[vmi1] + s_ptr->logk[vmi2] / TK_s + + s_ptr->logk[vmi3] * TK_s; + if (s_ptr->logk[vmi4] == 1.0) + V_Cl += bi * mu_x; + else + V_Cl += bi * pow(mu_x, s_ptr->logk[vmi4]); + } + } else if (s_ptr->millero[0]) { + /* Millero volume at I = 0... */ + V_Cl = s_ptr->millero[0] + + tc_x * (s_ptr->millero[1] + tc_x * s_ptr->millero[2]); + if (s_ptr->z) { + /* the ionic strength terms... */ + V_Cl += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu + + (s_ptr->millero[3] + + tc_x * (s_ptr->millero[4] + tc_x * s_ptr->millero[5])) * + mu_x; + } + } + return V_Cl; } /* ---------------------------------------------------------------------- */ -LDBLE Phreeqc:: -flux_mcd(const char* species_name, int option) +LDBLE Phreeqc::flux_mcd(const char *species_name, int option) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; - double f = 0.0; - if (state == TRANSPORT && multi_Dflag) - { - s_ptr = s_search(species_name); - if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS) - { - int n = cell_no; - std::map >::iterator - j_map_iter = cell_J_ij.find(n); - if (j_map_iter != cell_J_ij.end()) - { - std::map::iterator - j_save_iter = j_map_iter->second.find(species_name); - if (j_save_iter != j_map_iter->second.end()) - { - if (option == 1) - { - f = j_save_iter->second.flux_t; - } - else if (option == 2) - { - f = j_save_iter->second.flux_c; - } - } - } - } - } - return (f); + class species *s_ptr; + double f = 0.0; + if (state == TRANSPORT && multi_Dflag) { + s_ptr = s_search(species_name); + if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS) { + int n = cell_no; + std::map>::iterator + j_map_iter = cell_J_ij.find(n); + if (j_map_iter != cell_J_ij.end()) { + std::map::iterator j_save_iter = + j_map_iter->second.find(species_name); + if (j_save_iter != j_map_iter->second.end()) { + if (option == 1) { + f = j_save_iter->second.flux_t; + } else if (option == 2) { + f = j_save_iter->second.flux_c; + } + } + } + } + } + return (f); } diff --git a/src/phreeqcpp/utilities.cpp b/src/phreeqcpp/utilities.cpp index b3b31c52..e2dede33 100644 --- a/src/phreeqcpp/utilities.cpp +++ b/src/phreeqcpp/utilities.cpp @@ -484,7 +484,7 @@ get_token(const char** eqnaddr, std::string& string, LDBLE* l_z, int* l) cptr = *eqnaddr; i = 0; /* - * Find end of token or begining of charge + * Find end of token or beginning of charge */ while (((c = *cptr) != '+') && (c != '-') && (c != '=') && (c != '\0')) {