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Merge tag 'v3.8.5' into 5-bump-to-upstream-version-3-8-5

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73
database/Amm.dat
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@ -67,13 +67,13 @@ SOLUTION_SPECIES
H+ = H+
-gamma 9 0
-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-dw 9.31e-9 838 16.315 0 2.376 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
@ -176,7 +176,7 @@ F- = F-
Br- = Br-
-gamma 3 0
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
Zn+2 = Zn+2
-gamma 5 0
@ -213,7 +213,7 @@ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
@ -227,7 +227,7 @@ H2O = OH- + H+
-dw 5.13e-9
H+ + Cl- = HCl
-log_k -0.5
-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C
-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50<EFBFBD>C
-gamma 0 0.4256
-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
CO3-2 + H+ = HCO3-
@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-log_k -1.8
-analytical_expression 8.68 -0.0103 -2190
-Vm 14.58 1.84 4.14 -2.46 -3.2
-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071
@ -318,11 +320,11 @@ AmmH+ = Amm + H+
-dw 2.28e-9
AmmH+ + SO4-2 = AmmHSO4-
#NH4+ + SO4-2 = NH4SO4-
-gamma 6.54 -0.08
-log_k 1.106; -delta_h 4.3 kcal
-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-dw 1.35e-9 500 12.5 3 -1
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -446,8 +448,8 @@ Mg+2 + F- = MgF+
-delta_h 3.2 kcal
-gamma 4.5 0
-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
Na+ + OH- = NaOH
-log_k -10 # remove this complex
# Na+ + OH- = NaOH
# -log_k -14.7 # remove this complex
Na+ + HCO3- = NaHCO3
-log_k -0.06; -delta_h 21 kJ
-gamma 0 0.2
@ -955,7 +957,7 @@ Calcite
CaCO3 = CO3-2 + Ca+2
-log_k -8.48
-delta_h -2.297 kcal
-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
-analytic 17.118 -0.046528 -3496 # 0 - 250<EFBFBD>C, Ellis, 1959, Plummer and Busenberg, 1982
-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
Aragonite
CaCO3 = CO3-2 + Ca+2
@ -967,7 +969,7 @@ Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-log_k -17.09
-delta_h -9.436 kcal
-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275
-analytic 31.283 -0.0898 -6438 # 25<EFBFBD>C: Hemingway and Robie, 1994; 50<35>175<37>C: B<>n<EFBFBD>zeth et al., 2018, GCA 224, 262-275
-Vm 64.5
Siderite
FeCO3 = Fe+2 + CO3-2
@ -1232,12 +1234,12 @@ H2S(g)
H2S = H+ + HS-
log_k -7.93
-delta_h 9.1
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300<EFBFBD>C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-T_c 373.2; -P_c 88.2; -Omega 0.1
CH4(g)
CH4 = CH4
-log_k -2.8
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100<EFBFBD>C
-T_c 190.6; -P_c 45.4; -Omega 0.008
Amm(g)
Amm = Amm
@ -1262,13 +1264,13 @@ Ntg(g)
Mtg(g)
Mtg = Mtg
-log_k -2.8
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100<EFBFBD>C
-T_c 190.6; -P_c 45.4; -Omega 0.008
H2Sg(g)
H2Sg = H+ + HSg-
log_k -7.93
-delta_h 9.1
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300<EFBFBD>C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-T_c 373.2; -P_c 88.2; -Omega 0.1
Melanterite
FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
@ -1325,7 +1327,17 @@ Pb(OH)2 389
Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
-log_k 8.15
-delta_h -13.99 kcal
GAS_BINARY_PARAMETERS
H2O(g) CO2(g) 0.19
H2O(g) H2S(g) 0.19
H2O(g) H2Sg(g) 0.19
H2O(g) CH4(g) 0.49
H2O(g) Mtg(g) 0.49
H2O(g) Methane(g) 0.49
H2O(g) N2(g) 0.49
H2O(g) Ntg(g) 0.49
H2O(g) Ethane(g) 0.49
H2O(g) Propane(g) 0.55
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
@ -1906,10 +1918,11 @@ END
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# hard-coded in calc_PR():
# kij CH4 CO2 H2S N2
# H2O 0.49 0.19 0.19 0.49
# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
# =============================================================================================
# The molar volumes of solids are entered with
# -Vm vm cm3/mol
@ -1931,26 +1944,26 @@ END
# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
# W is fitted on measured solution densities.
# z is charge of the solute species.
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
# Av is the Debye-H<EFBFBD>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<EFBFBD>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
# Parameters are for calculating the B and D terms:
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# D_i = d1 + exp(-d2 tc)
# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term.
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.
#
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49<EFBFBD>67.
# ref. 2: Procedures from ref. 1 using data compiled by Lalibert<EFBFBD>, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
#

2
database/Kinec.v2.dat
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@ -7407,7 +7407,7 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2
# Additional phases
##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals####
# 16 added solids
# The thermodynmaic propeties are from the llnl.data database expet for Gaspite
# The thermodynmaic properties are from the llnl.data database export for Gaspite
#------------

16
database/Kinec_v3.dat
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@ -32,7 +32,11 @@
#KINETICS
#Augite_ss # Name of the mineral
<<<<<<< HEAD
# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid soultions.
=======
# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions.
>>>>>>> v3.8.5
# -m0 100 # Initial moles of mineral
# -parms 0 0.0088183 0 2 # Four parameters as explained below
@ -57,7 +61,11 @@
#
# and
#
<<<<<<< HEAD
# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preperation)
=======
# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation)
>>>>>>> v3.8.5
# *********************************************************************
#
# Thermodynamics from carbfix.dat (Voigt et al., 2018).
@ -89,7 +97,11 @@
# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
<<<<<<< HEAD
# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g))
=======
# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g))
>>>>>>> v3.8.5
# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
@ -7527,7 +7539,11 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2
# Additional phases
##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals####
# 16 added solids
<<<<<<< HEAD
# The thermodynmaic propeties are from the llnl.data database expet for Gaspite
=======
# The thermodynmaic properties are from the llnl.data database export for Gaspite
>>>>>>> v3.8.5
#------------

2
database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
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@ -14,7 +14,7 @@
# update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY
# update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787
# update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to
# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018)
# phreeqc A[3]*log10(T); for phases added in update 03.12.2018)
# update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source
# Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16
#

2
database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
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@ -14,7 +14,7 @@
# update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY
# update 08.01.2019 - corrected INFCNA formula and reaction
# update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to
# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018)
# phreeqc A[3]*log10(T); for phases added in update 03.12.2018)
#
# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch)

4
database/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat
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@ -12434,7 +12434,7 @@ References
# 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862
# 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
# 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
# 08las Lassin A., 2008, personnal calculations.
# 08las Lassin A., 2008, personal calculations.
# 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
# 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
# 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@ -12814,7 +12814,7 @@ References
# 15bla/vie Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780.
# 17bbla Blanc P., 2017 D3E/BGE N 2017-077 (Compte-rendu de reunion), 17 p.
# 16bla Blanc P., (2016) Biomore WP1 progress report
# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
# 07pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA.
# 00pui Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96.
# 09xio Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451.

8
database/OtherDatabases/THEREDA_2020_PHRQ.dat
View File

@ -1936,7 +1936,7 @@ K+ = K+
# calculation mode: Entered
# datatype category: R (Reaction Data)
# evaluation data quality, data class, data source: 1, 1, 4
# data description: Application of the chemcial model of Th(IV); Pu(IV) complex could not be identified by EXAFS
# data description: Application of the chemical model of Th(IV); Pu(IV) complex could not be identified by EXAFS
# contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and
# characterized by EXAFS measurements
# LOGK298 value reference: FEL/NEC2010
@ -2672,7 +2672,7 @@ PHASES
# S298 = 669 J mol-1 K-1, GUI/FAN2003
# pcon description (Al(OH)3(am)): amorphous Al(OH)3 as decribed in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24
# pcon description (Al(OH)3(am)): amorphous Al(OH)3 as described in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24
Al(OH)3(am)
1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+
log_k -13.759
@ -19892,7 +19892,7 @@ O2 Na+ Mg+2 -0.01709
# Volume: 40
# Page: 980-990
# Doi: 10.1016/j.jct.2008.02.006
# Puburl: hhttp://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6
# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6
# YOU/BAT1981
# Type: Book
@ -20187,7 +20187,7 @@ O2 Na+ Mg+2 -0.01709
# STE/HOO1944
# Type: Journal
# Language: English
# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anormaly at the curie temperature
# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anomaly at the curie temperature
# Author: Hooley, J. G., Stephenson, C. C.
# Pubname: Journal of the American Chemical Society
# Year: 1944

8
database/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
View File

@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
-analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
-analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
-analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -10771,7 +10771,7 @@ Cm = 3.000e- + 1.000Cm+3
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

8
database/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
View File

@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
-llnl_gamma 5.7
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
-llnl_gamma 3.4
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
-llnl_gamma 5.7
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

4
database/OtherDatabases/ThermoddemV1.10_15Dec2020.dat
View File

@ -12554,7 +12554,7 @@ References
# 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862
# 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
# 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
# 08las Lassin A., 2008, personnal calculations.
# 08las Lassin A., 2008, personal calculations.
# 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
# 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
# 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@ -12588,7 +12588,7 @@ References
# 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR.
# 17bbla Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p.
# 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry.
# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
# 18nea NEA, 2018. Forthcoming TDB selection on cement minerals
# 18sig SIGARRR, 2018. Forthcoming results from the project.
# 33dan D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11

8
database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
View File

@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
-analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
-analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
-analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -10771,7 +10771,7 @@ Cm = 3.000e- + 1.000Cm+3
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

8
database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat
View File

@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
-analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
-analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
-analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -10771,7 +10771,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

8
database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat
View File

@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
#-llnl_gamma 5.7
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
#-llnl_gamma 3.4
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
#-llnl_gamma 5.7
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -11759,7 +11759,7 @@ Cm = 3.000e- + 1.000Cm+3
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

8
database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat
View File

@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
#-llnl_gamma 5.7
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
#-llnl_gamma 3.4
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
#-llnl_gamma 5.7
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

8
database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat
View File

@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
-llnl_gamma 5.7
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
-llnl_gamma 3.4
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
-llnl_gamma 5.7
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -11759,7 +11759,7 @@ Cm = 3.000e- + 1.000Cm+3
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

8
database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
View File

@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
-llnl_gamma 5.7
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
-llnl_gamma 3.4
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
-llnl_gamma 5.7
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

8
database/OtherDatabases/thermochemie/sit.dat
View File

@ -3493,7 +3493,7 @@ SOLUTION_SPECIES
-analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
1.000Eu+3 + 1.000NO3- = Eu(NO3)+2
log_k 1.210 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.210 #09RAO/TIA1 (Calculated using SIT)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@ -6277,7 +6277,7 @@ SOLUTION_SPECIES
-analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0
1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2
log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@ -7740,7 +7740,7 @@ SOLUTION_SPECIES
-analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2
log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@ -10648,7 +10648,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2
Cm2(CO3)3(am)
Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3
log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.900 #estimated in analogy with Ln(III) and Am(III)
# delta_h 0.000 #kJ/mol
# Enthalpy of formation: #kJ/mol
-analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

6
database/PHREEQC_ThermoddemV1.10_15Dec2020.dat
View File

@ -12554,7 +12554,7 @@ References
# 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862
# 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
# 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
# 08las Lassin A., 2008, personnal calculations.
# 08las Lassin A., 2008, personal calculations.
# 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
# 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
# 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@ -12571,7 +12571,7 @@ References
# 11bla/las Blanc P., Lassin A. 2011. Thermoddem report 2011
# 11maj/dra Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. Thermodynamics of Crystalline iron(III) Arsenates Scorodite, Kankite, and Bukovskyite. Goldschmidt 2011 Conference Abstract 1391
# 11pal/ben Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269.
# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilites et limites des codes de calcul via une application. BRGM/RP-60605-FR
# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilities et limites des codes de calcul via une application. BRGM/RP-60605-FR
# 11sky Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258.
# 11vie/bla Vieillard, P., Blanc, P., Fialips, C.I., Gailhanou, H., Gaboreau, S., 2011. Hydration thermodynamics of the SWy-1 montmorillonite saturated with alkali and alkaline-earth cations: A predictive model. Geochimica et Cosmochimica Acta 75, 5664-5685. doi:10.1016/j.gca.2011.07.014
# 12bla Blanc P., 2012, Mercury associated physical and chemical constants: updating of the THERMODDEM database, IMaHg project, rapport BRGM RP-61299-FR, 32p
@ -12588,7 +12588,7 @@ References
# 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR.
# 17bbla Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p.
# 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry.
# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
# 18nea NEA, 2018. Forthcoming TDB selection on cement minerals
# 18sig SIGARRR, 2018. Forthcoming results from the project.
# 33dan D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11

6
database/SIT/ThermoChimie7d_sit_JUNE_2011.dat
View File

@ -4633,7 +4633,7 @@ SOLUTION_SPECIES
+1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2
log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO
log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol
@ -8006,7 +8006,7 @@ SOLUTION_SPECIES
+1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2
log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol
@ -13232,7 +13232,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O
Cm2(CO3)3(am)
Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3
log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.9 #estimated in analogy with Ln(III) and Am(III)
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol

6
database/SIT/ThermoSIT.dat
View File

@ -4445,7 +4445,7 @@ SOLUTION_SPECIES
+1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2
log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO
log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol
@ -7829,7 +7829,7 @@ SOLUTION_SPECIES
+1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2
log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol
@ -12979,7 +12979,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O
Cm2(CO3)3(am)
Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3
log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.9 #estimated in analogy with Ln(III) and Am(III)
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol

6
database/SIT/sit-total.txt
View File

@ -4448,7 +4448,7 @@ SOLUTION_SPECIES
+1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2
log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO
log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol
@ -7838,7 +7838,7 @@ SOLUTION_SPECIES
+1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2
log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol
@ -13064,7 +13064,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O
Cm2(CO3)3(am)
Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3
log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III)
log_k -33.9 #estimated in analogy with Ln(III) and Am(III)
#delta_h kJ/mol #
# Enthalpy of formation: kJ/mol

4
database/core10.dat
View File

@ -36,7 +36,7 @@
# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g))
# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g))
# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
@ -6821,4 +6821,4 @@ SO2(g)
-P_c 77.67
-Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
# Extrapol supcrt92
# Ref WEP+82, Kel60
# Ref WEP+82, Kel60

2
database/frezchem.dat
View File

@ -577,7 +577,7 @@ END
# Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits
# Springer, Berlin/Heidelberg.
#
#FREZCHEM was later adaped to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
#FREZCHEM was later adapted to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
#
# Toner, J. D., and R. S. Sletten (2013)
# The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport

73
database/phreeqc.dat
View File

@ -67,13 +67,13 @@ SOLUTION_SPECIES
H+ = H+
-gamma 9 0
-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-dw 9.31e-9 838 16.315 0 2.376 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
@ -176,7 +176,7 @@ F- = F-
Br- = Br-
-gamma 3 0
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
Zn+2 = Zn+2
-gamma 5 0
@ -213,7 +213,7 @@ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
@ -227,7 +227,7 @@ H2O = OH- + H+
-dw 5.13e-9
H+ + Cl- = HCl
-log_k -0.5
-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C
-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50<EFBFBD>C
-gamma 0 0.4256
-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
CO3-2 + H+ = HCO3-
@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-log_k -1.8
-analytical_expression 8.68 -0.0103 -2190
-Vm 14.58 1.84 4.14 -2.46 -3.2
-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071
@ -318,11 +320,11 @@ NH4+ = NH3 + H+
-dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-gamma 6.54 -0.08
-log_k 1.106; -delta_h 4.3 kcal
-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-dw 1.35e-9 500 12.5 3 -1
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -446,8 +448,8 @@ Mg+2 + F- = MgF+
-delta_h 3.2 kcal
-gamma 4.5 0
-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
Na+ + OH- = NaOH
-log_k -10 # remove this complex
# Na+ + OH- = NaOH
# -log_k -14.7 # remove this complex
Na+ + HCO3- = NaHCO3
-log_k -0.06; -delta_h 21 kJ
-gamma 0 0.2
@ -955,7 +957,7 @@ Calcite
CaCO3 = CO3-2 + Ca+2
-log_k -8.48
-delta_h -2.297 kcal
-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
-analytic 17.118 -0.046528 -3496 # 0 - 250<EFBFBD>C, Ellis, 1959, Plummer and Busenberg, 1982
-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
Aragonite
CaCO3 = CO3-2 + Ca+2
@ -967,7 +969,7 @@ Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-log_k -17.09
-delta_h -9.436 kcal
-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275
-analytic 31.283 -0.0898 -6438 # 25<EFBFBD>C: Hemingway and Robie, 1994; 50<35>175<37>C: B<>n<EFBFBD>zeth et al., 2018, GCA 224, 262-275
-Vm 64.5
Siderite
FeCO3 = Fe+2 + CO3-2
@ -1232,12 +1234,12 @@ H2S(g)
H2S = H+ + HS-
log_k -7.93
-delta_h 9.1
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300<EFBFBD>C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-T_c 373.2; -P_c 88.2; -Omega 0.1
CH4(g)
CH4 = CH4
-log_k -2.8
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100<EFBFBD>C
-T_c 190.6; -P_c 45.4; -Omega 0.008
#Amm(g)
# Amm = Amm
@ -1262,13 +1264,13 @@ Ntg(g)
Mtg(g)
Mtg = Mtg
-log_k -2.8
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100<EFBFBD>C
-T_c 190.6; -P_c 45.4; -Omega 0.008
H2Sg(g)
H2Sg = H+ + HSg-
log_k -7.93
-delta_h 9.1
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300<EFBFBD>C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-T_c 373.2; -P_c 88.2; -Omega 0.1
Melanterite
FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
@ -1325,7 +1327,17 @@ Pb(OH)2 389
Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
-log_k 8.15
-delta_h -13.99 kcal
GAS_BINARY_PARAMETERS
H2O(g) CO2(g) 0.19
H2O(g) H2S(g) 0.19
H2O(g) H2Sg(g) 0.19
H2O(g) CH4(g) 0.49
H2O(g) Mtg(g) 0.49
H2O(g) Methane(g) 0.49
H2O(g) N2(g) 0.49
H2O(g) Ntg(g) 0.49
H2O(g) Ethane(g) 0.49
H2O(g) Propane(g) 0.55
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
@ -1906,10 +1918,11 @@ END
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# hard-coded in calc_PR():
# kij CH4 CO2 H2S N2
# H2O 0.49 0.19 0.19 0.49
# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
# =============================================================================================
# The molar volumes of solids are entered with
# -Vm vm cm3/mol
@ -1931,26 +1944,26 @@ END
# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
# W is fitted on measured solution densities.
# z is charge of the solute species.
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
# Av is the Debye-H<EFBFBD>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<EFBFBD>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
# Parameters are for calculating the B and D terms:
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# D_i = d1 + exp(-d2 tc)
# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term.
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.
#
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49<EFBFBD>67.
# ref. 2: Procedures from ref. 1 using data compiled by Lalibert<EFBFBD>, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
#

81
database/phreeqc_rates.dat
View File

@ -1,7 +1,3 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024 01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf
# Created 24 May 2024 01:58:45
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat
# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
# Details are given at the end of this file.
@ -67,13 +63,13 @@ SOLUTION_SPECIES
H+ = H+
-gamma 9 0
-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-dw 9.31e-9 838 16.315 0 2.376 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
@ -176,7 +172,7 @@ F- = F-
Br- = Br-
-gamma 3 0
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
Zn+2 = Zn+2
-gamma 5 0
@ -213,7 +209,7 @@ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
@ -227,7 +223,7 @@ H2O = OH- + H+
-dw 5.13e-9
H+ + Cl- = HCl
-log_k -0.5
-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C
-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50<EFBFBD>C
-gamma 0 0.4256
-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
CO3-2 + H+ = HCO3-
@ -243,11 +239,13 @@ CO3-2 + 2 H+ = CO2 + H2O
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-log_k -1.8
-analytical_expression 8.68 -0.0103 -2190
-Vm 14.58 1.84 4.14 -2.46 -3.2
-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071
@ -318,11 +316,11 @@ NH4+ = NH3 + H+
-dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-gamma 6.54 -0.08
-log_k 1.106; -delta_h 4.3 kcal
-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-dw 1.35e-9 500 12.5 3 -1
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -446,8 +444,8 @@ Mg+2 + F- = MgF+
-delta_h 3.2 kcal
-gamma 4.5 0
-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
Na+ + OH- = NaOH
-log_k -10 # remove this complex
# Na+ + OH- = NaOH
# -log_k -14.7 # remove this complex
Na+ + HCO3- = NaHCO3
-log_k -0.06; -delta_h 21 kJ
-gamma 0 0.2
@ -955,7 +953,7 @@ Calcite
CaCO3 = CO3-2 + Ca+2
-log_k -8.48
-delta_h -2.297 kcal
-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
-analytic 17.118 -0.046528 -3496 # 0 - 250<EFBFBD>C, Ellis, 1959, Plummer and Busenberg, 1982
-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
Aragonite
CaCO3 = CO3-2 + Ca+2
@ -967,7 +965,7 @@ Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-log_k -17.09
-delta_h -9.436 kcal
-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275
-analytic 31.283 -0.0898 -6438 # 25<EFBFBD>C: Hemingway and Robie, 1994; 50<35>175<37>C: B<>n<EFBFBD>zeth et al., 2018, GCA 224, 262-275
-Vm 64.5
Siderite
FeCO3 = Fe+2 + CO3-2
@ -1232,12 +1230,12 @@ H2S(g)
H2S = H+ + HS-
log_k -7.93
-delta_h 9.1
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300<EFBFBD>C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-T_c 373.2; -P_c 88.2; -Omega 0.1
CH4(g)
CH4 = CH4
-log_k -2.8
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100<EFBFBD>C
-T_c 190.6; -P_c 45.4; -Omega 0.008
#Amm(g)
# Amm = Amm
@ -1262,13 +1260,13 @@ Ntg(g)
Mtg(g)
Mtg = Mtg
-log_k -2.8
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100<EFBFBD>C
-T_c 190.6; -P_c 45.4; -Omega 0.008
H2Sg(g)
H2Sg = H+ + HSg-
log_k -7.93
-delta_h 9.1
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300<EFBFBD>C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-T_c 373.2; -P_c 88.2; -Omega 0.1
Melanterite
FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
@ -1325,7 +1323,17 @@ Pb(OH)2 389
Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
-log_k 8.15
-delta_h -13.99 kcal
GAS_BINARY_PARAMETERS
H2O(g) CO2(g) 0.19
H2O(g) H2S(g) 0.19
H2O(g) H2Sg(g) 0.19
H2O(g) CH4(g) 0.49
H2O(g) Mtg(g) 0.49
H2O(g) Methane(g) 0.49
H2O(g) N2(g) 0.49
H2O(g) Ntg(g) 0.49
H2O(g) Ethane(g) 0.49
H2O(g) Propane(g) 0.55
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
@ -2769,7 +2777,7 @@ Wollastonite -6.97 700 56 0.4 0 0
# REACTION_TEMPERATURE 1; 25 25 in 21
# USER_GRAPH 1; -headings Albite_data
# 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3
# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963–993.
# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963<EFBFBD>993.
# 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i
# 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i
# 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle
@ -2996,7 +3004,7 @@ Wollastonite -6.97 700 56 0.4 0 0
# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 #
# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 #
# # # The default exchanger X can be used, uncomment the follwing lines
# # # The default exchanger X can be used, uncomment the following lines
# # # redefine f_Na in the rate...
# # RATES
# # Montmorillonite
@ -3096,10 +3104,11 @@ Wollastonite -6.97 700 56 0.4 0 0
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# hard-coded in calc_PR():
# kij CH4 CO2 H2S N2
# H2O 0.49 0.19 0.19 0.49
# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
# =============================================================================================
# The molar volumes of solids are entered with
# -Vm vm cm3/mol
@ -3121,26 +3130,26 @@ Wollastonite -6.97 700 56 0.4 0 0
# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
# W is fitted on measured solution densities.
# z is charge of the solute species.
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
# Av is the Debye-H<EFBFBD>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<EFBFBD>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
# Parameters are for calculating the B and D terms:
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# D_i = d1 + exp(-d2 tc)
# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term.
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.
#
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49<EFBFBD>67.
# ref. 2: Procedures from ref. 1 using data compiled by Lalibert<EFBFBD>, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
#

57
database/pitzer.dat
View File

@ -40,13 +40,13 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas
SOLUTION_SPECIES
H+ = H+
-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-dw 9.31e-9 823 5.55 0 3.07 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
-dw 9.31e-9 838 4.02 -1.836 0.415 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 3.07 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.415 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.)
# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
@ -107,7 +107,7 @@ B(OH)3 = B(OH)3
-dw 1.1e-9
Br- = Br-
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
H4SiO4 = H4SiO4
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1
@ -132,7 +132,7 @@ H2Sg = H2Sg # H2S
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 491 1.851 0 0.3256
CO3-2 + H+ = HCO3-
log_k 10.3393; delta_h -3.561 kcal
@ -145,6 +145,7 @@ CO3-2 + 2 H+ = CO2 + H2O
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
-viscosity 1.15e-2 9.82e-2 3.59e-2 0 0 0 0.266
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
SO4-2 + H+ = HSO4-
-log_k 1.988; -delta_h 3.85 kcal
@ -297,7 +298,7 @@ Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
log_k -17.09
delta_h -9.436 kcal
-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275
-analytic -120.63 -0.1051 0 54.509 # 50<EFBFBD>175<EFBFBD>C, B<>n<EFBFBD>zeth et al., 2018, GCA 224, 262-275
-Vm 64.5
Enstatite
MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
@ -507,11 +508,11 @@ Ntg(g)
T_c 126.2; -P_c 33.5; -Omega 0.039
Mtg(g)
Mtg = Mtg
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100<EFBFBD>C
T_c 190.6; -P_c 45.4; -Omega 0.008
H2Sg(g)
H2Sg = H+ + HSg-
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300<EFBFBD>C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
T_c 373.2; -P_c 88.2; -Omega 0.1
PITZER
-B0
@ -691,7 +692,7 @@ PITZER
Mg+2 Na+ 0.07
Na+ Sr+2 0.051
OH- SO4-2 -0.013
-LAMDA
-LAMBDA
B(OH)3 Cl- 0.091
B(OH)3 K+ -0.14
B(OH)3 Na+ -0.097
@ -702,7 +703,7 @@ PITZER
Cl- CO2 -0.005
Cl- H2Sg -0.005
Cl- (H2Sg)2 -0.005
CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150<EFBFBD>C
CO2 HSO4- -0.003
CO2 K+ 0.051
CO2 Mg+2 0.183
@ -786,6 +787,17 @@ PITZER
K+ OH- SO4-2 -0.05
Mg+2 Na+ SO4-2 -0.015
Na+ OH- SO4-2 -0.009
GAS_BINARY_PARAMETERS
H2O(g) CO2(g) 0.19
H2O(g) H2S(g) 0.19
H2O(g) H2Sg(g) 0.19
H2O(g) CH4(g) 0.49
H2O(g) Mtg(g) 0.49
H2O(g) Methane(g) 0.49
H2O(g) N2(g) 0.49
H2O(g) Ntg(g) 0.49
H2O(g) Ethane(g) 0.49
H2O(g) Propane(g) 0.55
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
@ -979,10 +991,11 @@ END
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# hard-coded in calc_PR():
# kij CH4 CO2 H2S N2
# H2O 0.49 0.19 0.19 0.49
# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
# =============================================================================================
# The molar volumes of solids are entered with
# -Vm vm cm3/mol
@ -1004,27 +1017,27 @@ END
# W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation,
# W is fitted on measured solution densities.
# z is charge of the solute species.
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
# Av is the Debye-H<EFBFBD>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<EFBFBD>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i)
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
# Parameters are for calculating the B and D terms:
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# D_i = d1 + exp(-d2 tc)
# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term.
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 5.
#
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71.
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49<EFBFBD>67.
# ref. 2: Procedures from ref. 1 using data compiled by Lalibert<EFBFBD>, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62<EFBFBD>71.
# http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files
# for the high P,T Pitzer model and improvements for Calcite.
# ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113.

6
database/sit.dat
View File

@ -3433,7 +3433,7 @@ Eu+3 + 2 Malonate-2 = Eu(Malonate)2-
-analytic 77.8E-1 00E+0 00E+0 00E+0 00E+0
Eu+3 + NO3- = Eu(NO3)+2
log_k 1.21 #09RAO/TIA1 (Calculated usig SIT)
log_k 1.21 #09RAO/TIA1 (Calculated using SIT)
-analytic 12.1E-1 00E+0 00E+0 00E+0 00E+0
Eu+3 + Nta-3 = Eu(Nta)
@ -5657,7 +5657,7 @@ NpO2+2 - H+ + H2O = NpO2(OH)+
-analytic 24.25568E-1 00E+0 -22.43748E+2 00E+0 00E+0
NpO2+2 - 2 H+ + 2 H2O = NpO2(OH)2
log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii
log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii
-analytic -12.21E+0 00E+0 00E+0 00E+0 00E+0
NpO2+ - 2 H+ + 2 H2O = NpO2(OH)2-
@ -6924,7 +6924,7 @@ Sm+3 + 2 F- = SmF2+
-analytic 97.32378E-1 00E+0 -98.46041E+1 00E+0 00E+0
Sm+3 - H+ + H4(SiO4) = SmSiO(OH)3+2
log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1
log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1
-analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0
Sn+2 + Cit-3 = Sn(Cit)-

7
gtest/TestIPhreeqc.cpp
View File

@ -1929,7 +1929,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLineCount)
obj.SetDumpStringOn(true);
ASSERT_EQ(true, obj.GetDumpStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(34, obj.GetDumpStringLineCount());
ASSERT_EQ(35, obj.GetDumpStringLineCount());
}
TEST(TestIPhreeqc, TestGetDumpStringLine)
@ -1955,7 +1955,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLine)
obj.SetDumpStringOn(true);
ASSERT_EQ(true, obj.GetDumpStringOn());
ASSERT_EQ(0, obj.RunAccumulated());
ASSERT_EQ(34, obj.GetDumpStringLineCount());
ASSERT_EQ(35, obj.GetDumpStringLineCount());
int line = 0;
@ -1968,6 +1968,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLine)
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-cb"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-density"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-viscosity"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-viscos_0"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-totals"));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" C(4) "));
EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" Ca "));
@ -2125,6 +2126,7 @@ TEST(TestIPhreeqc, TestSetDumpFileName)
{
++i;
}
ifs.close();
int line = 0;
EXPECT_THAT(lines[line++], HasSubstr("SOLUTION_RAW"));
@ -2136,6 +2138,7 @@ TEST(TestIPhreeqc, TestSetDumpFileName)
EXPECT_THAT(lines[line++], HasSubstr("-cb"));
EXPECT_THAT(lines[line++], HasSubstr("-density"));
EXPECT_THAT(lines[line++], HasSubstr("-viscosity"));
EXPECT_THAT(lines[line++], HasSubstr("-viscos_0"));
EXPECT_THAT(lines[line++], HasSubstr("-totals"));
EXPECT_THAT(lines[line++], HasSubstr(" C(4) "));
EXPECT_THAT(lines[line++], HasSubstr(" Ca "));

9
gtest/TestIPhreeqcLib.cpp
View File

@ -1819,7 +1819,7 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLineCount)
ASSERT_EQ(IPQ_OK, ::SetDumpFileOn(n, 0));
ASSERT_EQ(IPQ_OK, ::SetDumpStringOn(n, 1));
ASSERT_EQ(0, ::RunAccumulated(n));
ASSERT_EQ(34, ::GetDumpStringLineCount(n));
ASSERT_EQ(35, ::GetDumpStringLineCount(n));
if (n >= 0)
{
@ -1847,8 +1847,8 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLine)
ASSERT_EQ(IPQ_OK, ::SetSelectedOutputFileOn(n, 0));
ASSERT_EQ(IPQ_OK, ::SetDumpFileOn(n, 0));
ASSERT_EQ(IPQ_OK, ::SetDumpStringOn(n, 1));
ASSERT_EQ(0, ::RunAccumulated(n));
ASSERT_EQ(34, ::GetDumpStringLineCount(n));
ASSERT_EQ(0, ::RunAccumulated(n));
ASSERT_EQ(35, ::GetDumpStringLineCount(n));
int line = 0;
@ -1861,6 +1861,7 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLine)
EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-cb"));
EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-density"));
EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-viscosity"));
EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-viscos_0"));
EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-totals"));
EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr(" C(4) "));
EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr(" Ca "));
@ -2343,6 +2344,7 @@ TEST(TestIPhreeqcLib, TestSetDumpFileName)
{
++i;
}
ifs.close();
int line = 0;
EXPECT_THAT(lines[line++], HasSubstr("SOLUTION_RAW"));
@ -2354,6 +2356,7 @@ TEST(TestIPhreeqcLib, TestSetDumpFileName)
EXPECT_THAT(lines[line++], HasSubstr("-cb"));
EXPECT_THAT(lines[line++], HasSubstr("-density"));
EXPECT_THAT(lines[line++], HasSubstr("-viscosity"));
EXPECT_THAT(lines[line++], HasSubstr("-viscos_0"));
EXPECT_THAT(lines[line++], HasSubstr("-totals"));
EXPECT_THAT(lines[line++], HasSubstr(" C(4) "));
EXPECT_THAT(lines[line++], HasSubstr(" Ca "));

4
phreeqc3-doc/README.Phreeqc.TXT
View File

@ -221,7 +221,7 @@ D.4. Compile and install PHREEQC
Phreeqc_2_1999_manual.pdf Manual for PHREEQC version 2
phreeqc.txt Short explanation for PHREEQC
phreeqc3.chm Latest PHREEQC documentation
wrir02-4172.pdf Documenation of isotope calculations
wrir02-4172.pdf Documentation of isotope calculations
Install\examples files:
Input files for the 22 examples described in the version 3 manual
@ -332,7 +332,7 @@ E.8. Install the program.
install/share/doc/phreeqc
Phreeqc_3_2013_manual.pdf Manual for Phreeqc version 3
Phreeqc_2_1999_manual.pdf Manual for Phreeqc version 2
wrir02-4172.pdf Documenation of isotope calculations
wrir02-4172.pdf Documentation of isotope calculations
phreeqc.txt Short explanation for Phreeqc
RELEASE Release notes
README this readme file

6995
phreeqc3-doc/RELEASE.TXT
View File

File diff suppressed because it is too large Load Diff

15
phreeqc3-examples/CMakeLists.txt
View File

@ -1,7 +1,9 @@
cmake_minimum_required (VERSION 3.9)
SET(phreeqc_EXAMPLES
co2.dat
co2.tsv
co2_VP.dat
ex1
ex2
ex2b
@ -17,6 +19,7 @@ ex10
ex11
ex12
ex12a
ex12b
ex13a
ex13ac
ex13b
@ -111,6 +114,18 @@ configure_file (
"co2.tsv"
)
# co2.dat
configure_file (
"co2.dat"
"co2.dat"
)
# co2_VP.dat
configure_file (
"co2_VP.dat"
"co2_VP.dat"
)
#
# run examples for testing
#

84
phreeqc3-examples/co2.dat Normal file
View File

@ -0,0 +1,84 @@
P 25.oC 50.oC 75.oC 100oC
10.7 0.3000
26.3 0.7068
35.8 0.9356
50.1 1.2051
50.1 1.2203
75.2 1.3932
100.2 1.4186
101.4 1.4339
136.0 1.4695
150.4 1.4695
151.6 1.4898
176.6 1.5254
200.5 1.5203
202.9 1.5610
249.4 1.5763
299.5 1.6220
399.8 1.7237
9.5 0.1831
25.3 0.433
40.5 0.612
50.6 0.771
50.7 0.769
60.6 0.908
68.2 0.932
70.8 0.994
75.3 0.989
76.0 1.005
80.8 1.075
87.2 0.999
90.9 1.133
100.9 1.162
101 1.176
101.3 1.180
101.3 1.143
101.3 1.121
111.0 1.191
121.0 1.214
122.1 1.188
126.7 1.194
141.1 1.231
147.5 1.257
147.5 1.253
152.0 1.234
152.0 1.191
176.8 1.285
200 1.307
201 1.334
202.7 1.300
301 1.431
304.0 1.398
405.3 1.485
500 1.599
608 1.639
709.3 1.710
8.4 0.0864
25.1 0.3051
51.3 0.5695
75.2 0.7576
101.4 0.9153
150.4 1.0983
199.3 1.1898
201.7 1.1898
299.5 1.3119
399.8 1.4237
699.3 1.6729
3.2 0.025
5.9 0.054
9.1 0.088
11.8 0.116
14.3 0.145
17.9 0.183
22.8 0.231
25.0 0.239
50.0 0.454
75.0 0.637
100.0 0.788
150.0 1.014
197.4 1.133
200.0 1.146
300.0 1.317
400.0 1.445
493.5 1.599
700.0 1.718

140
phreeqc3-examples/co2_VP.dat Normal file
View File

@ -0,0 +1,140 @@
Vm 25ｺC 50ｺC 100ｺC 150ｺC
1.195 18.537
0.955 22.572
0.796 26.371
0.684 29.865
0.596 33.307
0.528 36.494
0.476 39.407
0.432 42.170
0.490 38.585
0.324 50.489
0.246 57.871
0.200 62.155
0.058 74.739
0.053 109.870
0.049 180.783
0.046 308.620
0.043 523.452
0.040 864.844
0.038 1325.170
0.188 63.114
0.186 63.247
0.184 63.403
0.180 63.451
0.175 63.446
0.163 63.450
0.119 63.468
0.077 63.467
0.077 63.456
0.062 63.474
0.062 63.513
0.062 63.593
0.062 63.760
0.062 64.151
0.061 65.259
0.061 65.370
0.060 67.514
0.190 62.946
0.186 63.231
0.184 63.377
0.178 63.450
0.114 63.462
0.068 63.459
0.062 63.550
0.062 64.073
1.195 20.445
0.955 25.026
0.796 29.397
0.684 33.475
0.596 37.559
0.528 41.400
0.476 44.982
0.324 59.524
0.246 70.782
0.200 79.158
0.168 85.738
0.146 90.682
0.132 94.048
0.119 97.232
0.109 100.111
0.109 100.118
0.099 103.257
0.091 106.665
0.084 110.491
0.078 115.297
0.073 121.776
0.068 130.848
0.064 142.376
0.064 145.229
0.058 180.898
0.053 245.038
0.049 350.279
0.046 518.686
0.043 781.537
0.040 1178.980
0.038 1697.790
1.195 24.2483
0.955 29.8914
0.796 35.3693
0.684 40.5672
0.596 45.863
0.528 50.959
0.476 55.798
0.490 54.413
0.324 76.745
0.246 95.130
0.200 110.947
0.168 125.564
0.146 138.669
0.132 149.054
0.119 160.256
0.109 171.567
0.099 184.991
0.091 199.951
0.084 216.386
0.078 235.395
0.073 258.216
0.068 286.180
0.064 317.264
0.064 324.641
0.058 403.553
0.053 522.315
0.049 691.824
0.043 1289.390
0.040 1792.290
0.038 2419.970
1.195 28.031
0.955 34.713
0.796 41.266
0.684 47.547
0.596 54.026
0.528 60.318
0.476 66.370
0.490 64.628
0.324 93.426
0.246 111.587
0.200 141.534
0.168 164.001
0.146 185.206
0.132 202.746
0.119 222.250
0.109 242.450
0.109 242.478
0.099 266.859
0.091 294.204
0.084 324.034
0.078 357.992
0.073 397.723
0.068 444.846
0.064 495.431
0.064 507.212
0.058 628.422
0.053 799.215
0.049 1030.05
0.043 1782.41
0.040 2384.27
0.038 3117.01

28
phreeqc3-examples/ex1.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -124,7 +125,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
Specific Conductance (µS/cm, 25°C) = 52856
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96029
Viscosity (mPa s) = 0.96030
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00
@ -141,7 +142,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6747 0.2765
N(-3)/N(5) 4.6753 0.2766
O(-2)/O(0) 12.4061 0.7339
----------------------------Distribution of species----------------------------
@ -238,9 +239,9 @@ Mn(2) 3.773e-09
Mn(3) 5.345e-26
Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0)
N(-3) 1.724e-06
NH4+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48
NH3 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42
NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66
NH4+ 1.601e-06 9.008e-07 -5.796 -6.045 -0.250 18.48
NH3 7.301e-08 8.519e-08 -7.137 -7.070 0.067 24.42
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92
N(5) 4.847e-06
NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
@ -248,7 +249,6 @@ Na 4.854e-01
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0)
O(0) 4.381e-04
O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40
S(6) 2.926e-02
@ -258,7 +258,7 @@ S(6) 2.926e-02
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
@ -271,12 +271,12 @@ Si 7.382e-05
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
U(4) 9.706e-22
U(OH)5- 9.704e-22 7.243e-22 -21.013 -21.140 -0.127 (0)
U(OH)4 1.550e-25 1.809e-25 -24.810 -24.743 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.018 -49.051 -2.032 (0)
U(5) 1.521e-18
UO2+ 1.521e-18 1.135e-18 -17.818 -17.945 -0.127 (0)
U(4) 9.680e-22
U(OH)5- 9.679e-22 7.224e-22 -21.014 -21.141 -0.127 (0)
U(OH)4 1.546e-25 1.804e-25 -24.811 -24.744 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.019 -49.052 -2.032 (0)
U(5) 1.519e-18
UO2+ 1.519e-18 1.134e-18 -17.818 -17.945 -0.127 (0)
U(6) 1.437e-08
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
@ -313,7 +313,7 @@ U(6) 1.437e-08
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
NH3(g) -8.86 -7.07 1.80 NH3
NH3(g) -8.87 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O

9
phreeqc3-examples/ex10.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -78,7 +79,7 @@ defined at 298.15 kelvin is valid at the critical temperature.)
Log IAP (component 1): -8.338
Log Sum Pi: -8.29736
Local minimum in the solidus curve coresponding to a maximum
Local minimum in the solidus curve corresponding to a maximum
in the minimum stoichiometric saturation curve.
Solid mole fraction of component 2: 0.198353
@ -123,7 +124,7 @@ Initial solution 1.
Specific Conductance (µS/cm, 25°C) = 701
Density (g/cm³) = 0.99755
Volume (L) = 1.00310
Viscosity (mPa s) = 0.89435
Viscosity (mPa s) = 0.89463
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.134e-02
Mass of water (kg) = 1.000e+00
@ -206,10 +207,10 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
pH = 6.058 Charge balance
pe = 11.902 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1708
Specific Conductance (µS/cm, 25°C) = 1684
Density (g/cm³) = 0.99860
Volume (L) = 1.00434
Viscosity (mPa s) = 0.89962
Viscosity (mPa s) = 0.92188
Activity of water = 0.999
Ionic strength (mol/kgw) = 2.900e-02
Mass of water (kg) = 9.999e-01

4
phreeqc3-examples/ex11.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -126,7 +127,7 @@ Initial solution 1. Initial solution for column
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -1.017e-18
Total alkalinity (eq/kg) = -1.027e-18
Temperature (°C) = 25.00
Electrical balance (eq) = -9.088e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
@ -150,7 +151,6 @@ N(5) 1.200e-03
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.49
Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.47
NaOH 9.666e-21 9.668e-21 -20.015 -20.015 0.000 (0)
O(0) 5.351e-04
O2 2.676e-04 2.676e-04 -3.573 -3.572 0.000 30.40

32
phreeqc3-examples/ex11trn.sel
View File

@ -56,27 +56,27 @@
54 8.761960899973e-04 1.119606249493e-03 3.238039099878e-04 0.000000000000e+00 1.362500000000e+00
55 8.344533301406e-04 1.131625845338e-03 3.655466698441e-04 0.000000000000e+00 1.387500000000e+00
56 7.847919650475e-04 1.142020362045e-03 4.152080349369e-04 0.000000000000e+00 1.412500000000e+00
57 7.284538372959e-04 1.150973656035e-03 4.715461626881e-04 3.531139650212e-28 1.437500000000e+00
58 6.674661295231e-04 1.158656441394e-03 5.325338704605e-04 4.216133178351e-26 1.462500000000e+00
57 7.284538372959e-04 1.150973656035e-03 4.715461626881e-04 3.531139650213e-28 1.437500000000e+00
58 6.674661295231e-04 1.158656441394e-03 5.325338704605e-04 4.216133178352e-26 1.462500000000e+00
59 6.042301758578e-04 1.165225432017e-03 5.957698241254e-04 2.112623929847e-24 1.487500000000e+00
60 5.410707042902e-04 1.170823053923e-03 6.589292956926e-04 9.154192241146e-23 1.512500000000e+00
61 4.799177066706e-04 1.175577598779e-03 7.200822933118e-04 3.514353871101e-21 1.537500000000e+00
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77 2.344463549483e-05 1.198899057198e-03 3.068522371411e-04 4.348515636801e-04 1.937500000000e+00
78 1.834047972307e-05 1.199104120993e-03 2.366187847945e-04 4.725203677398e-04 1.962500000000e+00
79 1.438416333582e-05 1.199271821253e-03 1.838015689086e-04 5.009071338768e-04 1.987500000000e+00
80 1.130287552755e-05 1.199408780437e-03 1.435541337153e-04 5.225714953778e-04 2.012500000000e+00
@ -91,8 +91,8 @@
89 1.346733078607e-06 1.199913211686e-03 1.756522033724e-05 5.905440232928e-04 2.237500000000e+00
90 1.065752199293e-06 1.199930171882e-03 1.401446577327e-05 5.924598910143e-04 2.262500000000e+00
91 8.435890597776e-07 1.199943859609e-03 1.119149963194e-05 5.939824556550e-04 2.287500000000e+00
92 6.678659094764e-07 1.199954896813e-03 8.944331673377e-06 5.951939012093e-04 2.312500000000e+00
93 5.288312745990e-07 1.199963789378e-03 7.153523668295e-06 5.961588225292e-04 2.337500000000e+00
92 6.678659094763e-07 1.199954896813e-03 8.944331673377e-06 5.951939012093e-04 2.312500000000e+00
93 5.288312745990e-07 1.199963789378e-03 7.153523668294e-06 5.961588225292e-04 2.337500000000e+00
94 4.187957414427e-07 1.199970948301e-03 5.724978921457e-06 5.969281126691e-04 2.362500000000e+00
95 3.316912256408e-07 1.199976707113e-03 4.584400974714e-06 5.975419539002e-04 2.387500000000e+00
96 2.627259549757e-07 1.199981336185e-03 3.673012861562e-06 5.980321305921e-04 2.412500000000e+00

1
phreeqc3-examples/ex12.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES

120
phreeqc3-examples/ex12.sel
View File

@ -64,63 +64,63 @@
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
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8.16666 4.806491381349e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02
8.49999 1.346725366297e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02
8.83332 3.634765898121e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03
9.16666 9.688623034758e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03
9.49999 3.521368975345e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03
9.83332 5.266906600210e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03
10.1667 1.826871464229e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03
10.5 6.734356349056e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03
10.8333 2.402639314420e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03
11.1667 8.242843018529e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02
11.5 2.716922549622e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02
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12.1667 2.611819663843e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02
12.5 7.608967015818e-05 7.566701745618e-05 2.399992433285e+01 8.822247450200e-02
12.8333 2.124941138159e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01
13.1667 5.685367828663e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01
13.5 1.456506511045e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01
13.8333 3.570772369452e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01
14.1667 8.372702446682e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01
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14.8333 4.018855158439e-02 4.008246069532e-02 2.395991753791e+01 9.242091443386e-01
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18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00
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18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769770e+00
19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340318e+00
19.5 1.189711477283e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00
19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188889e+00
0.166666 2.173421535646e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01
0.499999 1.732877881136e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01
0.833333 1.328084086481e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01
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1.5 6.876991639258e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01
1.83333 4.633455927868e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01
2.16666 2.983966658160e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00
2.5 1.835677067321e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00
2.83333 1.078314727984e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00
3.16666 6.047305559881e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00
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3.83333 1.655104664919e-01 1.651896628002e-01 2.383481033299e+01 2.816701882844e+00
4.16666 8.080257208790e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00
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4.83333 1.679767757983e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00
5.16666 7.158752068527e-03 7.134045500783e-03 2.399286595322e+01 8.331126368298e-01
5.49999 2.918449216371e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01
5.83333 1.138722696853e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01
6.16666 4.254688739372e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01
6.49999 1.523139983733e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01
6.83333 5.227267561574e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01
7.16666 1.720732481390e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02
7.49999 5.436192377492e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02
7.83333 1.649130960882e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02
8.16666 4.806491384918e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02
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9.49999 3.521368977494e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03
9.83332 5.266906602284e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03
10.1667 1.826871464878e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03
10.5 6.734356351424e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03
10.8333 2.402639315261e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03
11.1667 8.242843021403e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02
11.5 2.716922550563e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02
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12.1667 2.611819664726e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02
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12.8333 2.124941138848e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01
13.1667 5.685367830447e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01
13.5 1.456506511482e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01
13.8333 3.570772370464e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01
14.1667 8.372702448878e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01
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14.8333 4.018855159260e-02 4.008246069532e-02 2.395991753791e+01 9.242091443387e-01
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15.5 1.604262489166e-01 1.601100284715e-01 2.383988996925e+01 1.539191520809e+00
15.8333 2.987859018794e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00
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18.8333 9.375124347455e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00
19.1666 1.081616435426e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00
19.5 1.189711476997e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00
19.8333 1.247718192013e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00

1
phreeqc3-examples/ex12a.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES

160
phreeqc3-examples/ex12a.sel
View File

@ -21,26 +21,26 @@
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11
0.5 1.686181418415e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04
1.5 6.421492325960e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04
2.5 1.759908541854e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161037e-05
3.5 3.571924631562e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05
4.5 5.490209781371e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05
5.5 6.484238380348e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06
6.5 5.926340095484e-04 5.906785140029e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07
7.5 4.190926756604e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08
8.5 2.276345750780e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09
9.5 1.396593677778e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03
10.5 1.138869021831e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03
11.5 2.090811414205e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02
12.5 2.951795282278e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02
13.5 3.221164570742e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01
14.5 2.715473190226e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01
15.5 1.753541123879e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00
16.5 8.525032220200e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00
17.5 3.032149931402e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00
18.5 7.550952821146e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00
19.5 1.235834674495e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00
0.5 1.686181418171e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04
1.5 6.421492325340e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04
2.5 1.759908542190e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161036e-05
3.5 3.571924633149e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05
4.5 5.490209784602e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05
5.5 6.484238384543e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06
6.5 5.926340099388e-04 5.906785140030e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07
7.5 4.190926759329e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08
8.5 2.276345752225e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09
9.5 1.396593678491e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03
10.5 1.138869022165e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03
11.5 2.090811414807e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02
12.5 2.951795283095e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02
13.5 3.221164571556e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01
14.5 2.715473190776e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01
15.5 1.753541124074e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00
16.5 8.525032219987e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00
17.5 3.032149930886e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00
18.5 7.550952819370e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00
19.5 1.235834674267e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
@ -101,64 +101,64 @@
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305916e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01
0.5 1.732877230198e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885944563e-08 3.998622946029e-05
0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01
1.16667 9.764783869793e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01
1.5 6.876979954453e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470946e-06 5.706265744742e-05
1.83333 4.633445178532e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01
2.16667 2.983957613764e+00 2.982233846716e+00 2.101776614197e+01 9.031332911150e+00
2.5 1.835670035272e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299459e-06 1.617537638526e-05
2.83333 1.078309641703e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00
3.16667 6.047271172834e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00
3.5 3.237687663205e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892205e-06 -3.366526094913e-06
3.83333 1.655091653734e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00
4.16667 8.080184009388e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00
4.5 3.768529738011e-02 3.758518697824e-02 2.396241481061e+01 1.582979760724e+00 5.639342372489e-06 -2.476867168243e-06
4.83333 1.679748179371e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00
5.16667 7.158658672534e-03 7.133952391643e-03 2.399286604633e+01 8.331082803354e-01
5.5 2.918406916536e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089510e-06 -4.912290758279e-07
5.83333 1.138704483513e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01
6.16667 4.254614091982e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01
6.5 1.523110828883e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673546e-08
6.83333 5.227158933236e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01
7.16667 1.720693831522e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02
7.5 5.436060934909e-06 5.399649415897e-06 2.399999460027e+01 5.153218579103e-02 1.262649985251e-06 -2.664487783140e-09
7.83333 1.649088195275e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02
8.16667 4.806358157844e-07 4.769214798034e-07 2.399999952305e+01 1.995341519604e-02
8.5 1.346685590700e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268245e-11
8.83333 3.634651793240e-08 3.602679113544e-08 2.399999996396e+01 7.477181955864e-03
9.16667 9.688299803978e-09 9.597461159243e-09 2.399999999040e+01 4.798414843917e-03
9.5 3.521245209155e-09 3.486098607350e-09 2.399999999651e+01 3.529705336616e-03
9.83333 5.266729325119e-09 5.215572366276e-09 2.399999999478e+01 3.350197792357e-03
10.1667 1.826814042878e-08 1.810189577525e-08 2.399999998189e+01 4.187174719459e-03
10.5 6.734157441183e-08 6.676539459885e-08 2.399999993322e+01 6.195634766519e-03
10.8333 2.402572726136e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03
11.1667 8.242629300769e-07 8.180679126564e-07 2.399999918191e+01 1.557488011882e-02
11.5 2.716856871595e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02
11.8333 8.598766106045e-06 8.542755015542e-06 2.399999145719e+01 3.834130428025e-02
12.1667 2.611765408526e-05 2.596020332212e-05 2.399997403971e+01 5.868256892109e-02
12.5 7.608821445992e-05 7.566556929142e-05 2.399992433429e+01 8.822180939210e-02
12.8333 2.124903882618e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01
13.1667 5.685276979853e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01
13.5 1.456485427866e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01
13.8333 3.570725867122e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01
14.1667 8.372605102191e-03 8.344221152563e-03 2.399165577806e+01 5.167533414733e-01
14.5 1.876649314861e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01
14.8333 4.018818934234e-02 4.008209924661e-02 2.395991789936e+01 9.242063091066e-01
15.1667 8.218523044497e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00
15.5 1.604251797020e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00
15.8333 2.987842293055e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00
16.1667 5.307560799548e-01 5.300144684670e-01 2.346998552818e+01 2.387751903539e+00
16.5 8.989923689458e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00
16.8333 1.451577886835e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00
17.1667 2.233968006579e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00
17.5 3.276605594066e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00
17.8333 4.580028376255e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00
18.1667 6.101260773083e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00
18.5 7.746551133352e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00
18.8333 9.375127722697e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00
19.1667 1.081617088116e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00
19.5 1.189712387179e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00
19.8333 1.247719247117e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00
0.166667 2.173421305774e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01
0.5 1.732877229921e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885942481e-08 3.998622946025e-05
0.833333 1.328083118520e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01
1.16667 9.764783867926e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01
1.5 6.876979953496e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470932e-06 5.706265744738e-05
1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01
2.16667 2.983957613890e+00 2.982233846716e+00 2.101776614196e+01 9.031332911150e+00
2.5 1.835670035543e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299458e-06 1.617537638523e-05
2.83333 1.078309641974e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00
3.16667 6.047271174932e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00
3.5 3.237687664602e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892212e-06 -3.366526094922e-06
3.83333 1.655091654568e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00
4.16667 8.080184013938e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00
4.5 3.768529740313e-02 3.758518697825e-02 2.396241481061e+01 1.582979760724e+00 5.639342372492e-06 -2.476867168244e-06
4.83333 1.679748180460e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00
5.16667 7.158658677381e-03 7.133952391644e-03 2.399286604633e+01 8.331082803354e-01
5.5 2.918406918575e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089512e-06 -4.912290758281e-07
5.83333 1.138704484326e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01
6.16667 4.254614095066e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01
6.5 1.523110829998e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673548e-08
6.83333 5.227158937090e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01
7.16667 1.720693832796e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02
7.5 5.436060938942e-06 5.399649415898e-06 2.399999460027e+01 5.153218579103e-02 1.262649985252e-06 -2.664487783141e-09
7.83333 1.649088196500e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02
8.16667 4.806358161413e-07 4.769214798035e-07 2.399999952305e+01 1.995341519604e-02
8.5 1.346685591699e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268248e-11
8.83333 3.634651795932e-08 3.602679113545e-08 2.399999996396e+01 7.477181955864e-03
9.16667 9.688299811041e-09 9.597461159246e-09 2.399999999039e+01 4.798414843917e-03
9.5 3.521245211305e-09 3.486098607351e-09 2.399999999651e+01 3.529705336616e-03
9.83333 5.266729327194e-09 5.215572366278e-09 2.399999999478e+01 3.350197792357e-03
10.1667 1.826814043527e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03
10.5 6.734157443551e-08 6.676539459886e-08 2.399999993322e+01 6.195634766519e-03
10.8333 2.402572726978e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03
11.1667 8.242629303642e-07 8.180679126566e-07 2.399999918191e+01 1.557488011882e-02
11.5 2.716856872536e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02
11.8333 8.598766108992e-06 8.542755015543e-06 2.399999145719e+01 3.834130428025e-02
12.1667 2.611765409409e-05 2.596020332213e-05 2.399997403971e+01 5.868256892109e-02
12.5 7.608821448518e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02
12.8333 2.124903883306e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01
13.1667 5.685276981636e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01
13.5 1.456485428304e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01
13.8333 3.570725868134e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01
14.1667 8.372605104386e-03 8.344221152564e-03 2.399165577806e+01 5.167533414733e-01
14.5 1.876649315304e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01
14.8333 4.018818935056e-02 4.008209924661e-02 2.395991789935e+01 9.242063091066e-01
15.1667 8.218523045868e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00
15.5 1.604251797218e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00
15.8333 2.987842293275e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00
16.1667 5.307560799654e-01 5.300144684670e-01 2.346998552817e+01 2.387751903539e+00
16.5 8.989923689127e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00
16.8333 1.451577886699e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00
17.1667 2.233968006248e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00
17.5 3.276605593426e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00
17.8333 4.580028375190e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00
18.1667 6.101260771518e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00
18.5 7.746551131291e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00
18.8333 9.375127720227e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00
19.1667 1.081617087842e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00
19.5 1.189712386893e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00
19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00

93
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@ -0,0 +1,93 @@
DATABASE ../database/phreeqc.dat
#PRINT
# -reset false
TITLE Example 12b.--Compare traditional and multicomponent diffusive transport of heat and solutes.
Multicomponent diffusion coefficients decrease with the viscosity of the solution, changing more as temperature decreases.
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
temp 24; Na 24; Cl 24
SOLUTION 1-31 24 mM KBr, initial temp 0C
temp 0; K 24; Br 24
EXCHANGE_SPECIES
K+ + X- = KX
EXCHANGE 1-31
KX 0.048
END
TRANSPORT
-cells 10
-lengths 0.3333333
-shifts 1
-flow_direction diffusion
-boundary_conditions constant closed
-thermal_diffusion 3.0 # heat is retarded equal to Na
-diffusion_coefficient 0.3e-9 # m^2/s
# -multi_d true 0.3e-9 1 0.05 1.0 false
# -implicit true
-time_step 1.0e+9 1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122
USER_GRAPH 1 Example 12b
-headings Tradit:Na Cl TC Analyt
# -headings TC Analyt
-chart_title "Compare traditional and multicomponent diffusive transport"
-axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER", "DEGREES CELSIUS"
-initial_solutions false
-plot_concentration_vs x
-axis_scale sy_axis 0
-start
10 x = DIST
20 PLOT_XY x, TOT("Na")*1000, symbol = Plus
30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus
40 PLOT_XY x, TC, symbol = XCross, y-axis 2 : print tc, diff_c("Cl-")
50 if (x > 10 OR SIM_TIME <= 0) THEN END
60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
70 READ a1, a2, a3, a4, a5, a6
# Calculate and plot Cl analytical...
80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0))
90 GOSUB 2000
100 PLOT_XY x, 24 * erfc, color = Green, symbol = Square, symbol_size = 8,\
line_width = 0
# Calculate and plot 3 times retarded Na and temperature analytical...
110 z = z * SQRT(3.0)
120 GOSUB 2000
130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Square, symbol_size = 8,\
line_width = 0
140 END
2000 REM calculate erfc...
2050 b = 1 / (1 + a6 * z)
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
2080 RETURN
-end
END
# Reinitialize the column...
copy cell 31 1-30
END
TRANSPORT
-shifts 1
-multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
-thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na
USER_GRAPH 1 Example 12b
-headings MultiD&Visc:Na Cl TC
-start
10 x = DIST
20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red
30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green
40 PLOT_XY x, TC, symbol = Circle, line_width = 0, symbol_size = 5, y-axis 2, color = Blue
END
# Reinitialize the column...
copy cell 31 1-30
USER_GRAPH 1; -connect_simulations false
END
TRANSPORT
-shifts 1
-multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
-thermal_diffusion 3.0 2.33e-9 # define the diffusion coefficient for heat equal to Na
-implicit true 3 -12 # max_mixf = 3, min_dif_LM = -12
USER_GRAPH 1 Example 12b
-headings MultiD&Visc&Implicit:Na Cl TC
-start
10 x = DIST
20 PLOT_XY x, TOT("Na")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Red
30 PLOT_XY x, TOT("Cl")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Green
40 PLOT_XY x, TC, symbol = XCross, line_width = 0, symbol_size = 9, y-axis 2, color = Blue
END

5234
phreeqc3-examples/ex12b.out Normal file
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2
phreeqc3-examples/ex13a.out
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@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -87,7 +88,6 @@ N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
O(0) 5.110e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40

2
phreeqc3-examples/ex13ac.out
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@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -87,7 +88,6 @@ N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
O(0) 5.110e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40

2
phreeqc3-examples/ex13b.out
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@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -87,7 +88,6 @@ N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
O(0) 5.110e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40

2
phreeqc3-examples/ex13c.out
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@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -87,7 +88,6 @@ N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47
NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0)
O(0) 5.110e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40

20
phreeqc3-examples/ex14.out
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@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -88,10 +89,10 @@ Initial solution 1. Brine
pH = 5.713
pe = 14.962 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 243000
Specific Conductance (µS/cm, 25°C) = 242995
Density (g/cm³) = 1.21629
Volume (L) = 1.13700
Viscosity (mPa s) = 1.95441
Viscosity (mPa s) = 1.95446
Activity of water = 0.785
Ionic strength (mol/kgw) = 7.270e+00
Mass of water (kg) = 1.000e+00
@ -152,7 +153,6 @@ Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0)
O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
@ -249,10 +249,10 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
pH = 5.720 Charge balance
pe = 14.955 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 242937
Specific Conductance (µS/cm, 25°C) = 242932
Density (g/cm³) = 1.21626
Volume (L) = 1.13699
Viscosity (mPa s) = 1.95490
Viscosity (mPa s) = 1.95495
Activity of water = 0.785
Ionic strength (mol/kgw) = 7.270e+00
Mass of water (kg) = 1.000e+00
@ -313,7 +313,6 @@ Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
NaOH 8.380e-19 4.469e-18 -18.077 -17.350 0.727 (0)
O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
@ -523,7 +522,6 @@ Na 1.227e-04
Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
NaOH 4.751e-24 4.753e-24 -23.323 -23.323 0.000 (0)
O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00
@ -599,10 +597,10 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03
pH = 7.047 Charge balance
pe = 13.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 603
Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89401
Viscosity (mPa s) = 0.89550
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.649e-03
Mass of water (kg) = 9.999e-01
@ -658,7 +656,6 @@ Na 1.227e-04
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
NaOH 1.240e-21 1.243e-21 -20.907 -20.906 0.001 (0)
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
@ -1002,7 +999,7 @@ X 1.000e+00 mol
Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89401
Viscosity (mPa s) = 0.89550
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.645e-03
Mass of water (kg) = 9.999e-01
@ -1063,7 +1060,6 @@ Na 1.227e-04
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
NaOH 1.239e-21 1.242e-21 -20.907 -20.906 0.001 (0)
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00

7
phreeqc3-examples/ex16.out
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@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -82,7 +83,7 @@ Initial solution 1.
Specific Conductance (µS/cm, 25°C) = 38
Density (g/cm³) = 0.99708
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89038
Viscosity (mPa s) = 0.89070
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.855e-04
Mass of water (kg) = 1.000e+00
@ -141,7 +142,6 @@ Na 1.340e-04
Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49
NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73
NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22
NaOH 2.095e-22 2.096e-22 -21.679 -21.679 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40
S(6) 1.000e-05
@ -212,7 +212,7 @@ Initial solution 2.
Specific Conductance (µS/cm, 25°C) = 97
Density (g/cm³) = 0.99712
Volume (L) = 1.00301
Viscosity (mPa s) = 0.89080
Viscosity (mPa s) = 0.89116
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.317e-03
Mass of water (kg) = 1.000e+00
@ -271,7 +271,6 @@ Na 2.590e-04
Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47
NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73
NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40
NaOH 1.587e-21 1.587e-21 -20.800 -20.799 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40
S(6) 2.500e-05

9
phreeqc3-examples/ex17.out
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@ -10,6 +10,7 @@ Reading data base.
SOLUTION_SPECIES
PHASES
PITZER
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -91,10 +92,10 @@ Initial solution 1. Black Sea water
pH = 8.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 29777
Specific Conductance (µS/cm, 25°C) = 29778
Density (g/cm³) = 1.01091
Volume (L) = 1.00789
Viscosity (mPa s) = 0.92658
Viscosity (mPa s) = 0.92655
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00
@ -213,10 +214,10 @@ Initial solution 2. Composition during halite precipitation
pH = 5.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 150248
Specific Conductance (µS/cm, 25°C) = 150307
Density (g/cm³) = 1.27237
Volume (L) = 1.13163
Viscosity (mPa s) = 3.75438
Viscosity (mPa s) = 3.75254
Activity of water = 0.678
Ionic strength (mol/kgw) = 1.111e+01
Mass of water (kg) = 1.000e+00

97
phreeqc3-examples/ex17b.out
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@ -10,6 +10,7 @@ Reading data base.
SOLUTION_SPECIES
PHASES
PITZER
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -93,10 +94,10 @@ Initial solution 1. Black Sea water
pH = 8.000
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 29777
Specific Conductance (µS/cm, 25°C) = 29778
Density (g/cm³) = 1.01091
Volume (L) = 1.00789
Viscosity (mPa s) = 0.92658
Viscosity (mPa s) = 0.92655
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00
@ -256,10 +257,10 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00
pH = 8.000 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 29777
Specific Conductance (µS/cm, 25°C) = 29778
Density (g/cm³) = 1.01091
Volume (L) = 1.00789
Viscosity (mPa s) = 0.92658
Viscosity (mPa s) = 0.92655
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00
@ -415,10 +416,10 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00
pH = 7.848 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 73063
Specific Conductance (µS/cm, 25°C) = 73067
Density (g/cm³) = 1.03527
Volume (L) = 0.35767
Viscosity (mPa s) = 0.99372
Viscosity (mPa s) = 0.99366
Activity of water = 0.972
Ionic strength (mol/kgw) = 1.065e+00
Mass of water (kg) = 3.514e-01
@ -574,10 +575,10 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00
pH = 7.793 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 88035
Specific Conductance (µS/cm, 25°C) = 88040
Density (g/cm³) = 1.04464
Volume (L) = 0.28547
Viscosity (mPa s) = 1.02215
Viscosity (mPa s) = 1.02207
Activity of water = 0.965
Ionic strength (mol/kgw) = 1.340e+00
Mass of water (kg) = 2.794e-01
@ -733,10 +734,10 @@ Polyhalite -5.93 -19.68 -13.74 0.000e+00 0 0.000e+00
pH = 7.710 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 111017
Specific Conductance (µS/cm, 25°C) = 111026
Density (g/cm³) = 1.06016
Volume (L) = 0.21331
Viscosity (mPa s) = 1.07296
Viscosity (mPa s) = 1.07286
Activity of water = 0.952
Ionic strength (mol/kgw) = 1.805e+00
Mass of water (kg) = 2.073e-01
@ -892,10 +893,10 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00
pH = 7.595 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 149892
Specific Conductance (µS/cm, 25°C) = 149908
Density (g/cm³) = 1.09018
Volume (L) = 0.14120
Viscosity (mPa s) = 1.18635
Viscosity (mPa s) = 1.18620
Activity of water = 0.923
Ionic strength (mol/kgw) = 2.742e+00
Mass of water (kg) = 1.352e-01
@ -1051,10 +1052,10 @@ Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00
pH = 7.573 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 163822
Specific Conductance (µS/cm, 25°C) = 163840
Density (g/cm³) = 1.10237
Volume (L) = 0.12317
Viscosity (mPa s) = 1.23905
Viscosity (mPa s) = 1.23888
Activity of water = 0.909
Ionic strength (mol/kgw) = 3.136e+00
Mass of water (kg) = 1.172e-01
@ -1210,10 +1211,10 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00
pH = 7.546 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 180062
Specific Conductance (µS/cm, 25°C) = 180084
Density (g/cm³) = 1.11850
Volume (L) = 0.10515
Viscosity (mPa s) = 1.31607
Viscosity (mPa s) = 1.31587
Activity of water = 0.890
Ionic strength (mol/kgw) = 3.673e+00
Mass of water (kg) = 9.912e-02
@ -1369,10 +1370,10 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00
pH = 7.508 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 198454
Specific Conductance (µS/cm, 25°C) = 198480
Density (g/cm³) = 1.14090
Volume (L) = 0.08716
Viscosity (mPa s) = 1.43886
Viscosity (mPa s) = 1.43861
Activity of water = 0.861
Ionic strength (mol/kgw) = 4.446e+00
Mass of water (kg) = 8.107e-02
@ -1528,10 +1529,10 @@ Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00
pH = 7.454 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 217024
Specific Conductance (µS/cm, 25°C) = 217055
Density (g/cm³) = 1.17419
Volume (L) = 0.06922
Viscosity (mPa s) = 1.66307
Viscosity (mPa s) = 1.66275
Activity of water = 0.811
Ionic strength (mol/kgw) = 5.663e+00
Mass of water (kg) = 6.302e-02
@ -1687,10 +1688,10 @@ Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00
pH = 7.359 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 226248
Specific Conductance (µS/cm, 25°C) = 226285
Density (g/cm³) = 1.21418
Volume (L) = 0.05088
Viscosity (mPa s) = 2.03087
Viscosity (mPa s) = 2.03044
Activity of water = 0.739
Ionic strength (mol/kgw) = 7.301e+00
Mass of water (kg) = 4.504e-02
@ -1846,10 +1847,10 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00
pH = 7.364 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 214242
Specific Conductance (µS/cm, 25°C) = 214294
Density (g/cm³) = 1.21997
Volume (L) = 0.03050
Viscosity (mPa s) = 2.19817
Viscosity (mPa s) = 2.19748
Activity of water = 0.729
Ionic strength (mol/kgw) = 7.901e+00
Mass of water (kg) = 2.709e-02
@ -2005,10 +2006,10 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00
pH = 7.367 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 207916
Specific Conductance (µS/cm, 25°C) = 207974
Density (g/cm³) = 1.22336
Volume (L) = 0.02541
Viscosity (mPa s) = 2.30055
Viscosity (mPa s) = 2.29973
Activity of water = 0.724
Ionic strength (mol/kgw) = 8.219e+00
Mass of water (kg) = 2.260e-02
@ -2164,10 +2165,10 @@ Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00
pH = 7.371 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 197853
Specific Conductance (µS/cm, 25°C) = 197917
Density (g/cm³) = 1.22919
Volume (L) = 0.02033
Viscosity (mPa s) = 2.48495
Viscosity (mPa s) = 2.48392
Activity of water = 0.714
Ionic strength (mol/kgw) = 8.723e+00
Mass of water (kg) = 1.810e-02
@ -2323,10 +2324,10 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00
pH = 7.375 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 186206
Specific Conductance (µS/cm, 25°C) = 186274
Density (g/cm³) = 1.23656
Volume (L) = 0.01675
Viscosity (mPa s) = 2.73450
Viscosity (mPa s) = 2.73323
Activity of water = 0.702
Ionic strength (mol/kgw) = 9.307e+00
Mass of water (kg) = 1.493e-02
@ -2482,10 +2483,10 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00
pH = 7.377 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 181678
Specific Conductance (µS/cm, 25°C) = 181746
Density (g/cm³) = 1.23961
Volume (L) = 0.01574
Viscosity (mPa s) = 2.84317
Viscosity (mPa s) = 2.84181
Activity of water = 0.697
Ionic strength (mol/kgw) = 9.534e+00
Mass of water (kg) = 1.403e-02
@ -2641,10 +2642,10 @@ Polyhalite -0.08 -13.82 -13.74 0.000e+00 0 0.000e+00
pH = 7.379 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 176353
Specific Conductance (µS/cm, 25°C) = 176422
Density (g/cm³) = 1.24332
Volume (L) = 0.01472
Viscosity (mPa s) = 2.98015
Viscosity (mPa s) = 2.97868
Activity of water = 0.691
Ionic strength (mol/kgw) = 9.803e+00
Mass of water (kg) = 1.313e-02
@ -2800,10 +2801,10 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04
pH = 7.379 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 170258
Specific Conductance (µS/cm, 25°C) = 170327
Density (g/cm³) = 1.24638
Volume (L) = 0.01369
Viscosity (mPa s) = 3.12540
Viscosity (mPa s) = 3.12380
Activity of water = 0.686
Ionic strength (mol/kgw) = 1.005e+01
Mass of water (kg) = 1.221e-02
@ -2959,10 +2960,10 @@ Polyhalite 0.00 -13.74 -13.74 2.746e-04 7.008e-04 4.262e-04
pH = 7.378 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 163252
Specific Conductance (µS/cm, 25°C) = 163322
Density (g/cm³) = 1.24930
Volume (L) = 0.01264
Viscosity (mPa s) = 3.29229
Viscosity (mPa s) = 3.29053
Activity of water = 0.680
Ionic strength (mol/kgw) = 1.029e+01
Mass of water (kg) = 1.130e-02
@ -3118,10 +3119,10 @@ Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04
pH = 7.377 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 158442
Specific Conductance (µS/cm, 25°C) = 158512
Density (g/cm³) = 1.25155
Volume (L) = 0.01201
Viscosity (mPa s) = 3.41850
Viscosity (mPa s) = 3.41663
Activity of water = 0.676
Ionic strength (mol/kgw) = 1.047e+01
Mass of water (kg) = 1.075e-02
@ -3277,10 +3278,10 @@ Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04
pH = 7.376 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 153077
Specific Conductance (µS/cm, 25°C) = 153147
Density (g/cm³) = 1.25429
Volume (L) = 0.01139
Viscosity (mPa s) = 3.57162
Viscosity (mPa s) = 3.56962
Activity of water = 0.672
Ionic strength (mol/kgw) = 1.068e+01
Mass of water (kg) = 1.020e-02
@ -3436,10 +3437,10 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
pH = 7.378 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 147417
Specific Conductance (µS/cm, 25°C) = 147486
Density (g/cm³) = 1.25755
Volume (L) = 0.01081
Viscosity (mPa s) = 3.74839
Viscosity (mPa s) = 3.74624
Activity of water = 0.667
Ionic strength (mol/kgw) = 1.091e+01
Mass of water (kg) = 9.689e-03
@ -3595,10 +3596,10 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04
pH = 7.386 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140319
Specific Conductance (µS/cm, 25°C) = 140386
Density (g/cm³) = 1.26219
Volume (L) = 0.01020
Viscosity (mPa s) = 3.99402
Viscosity (mPa s) = 3.99168
Activity of water = 0.660
Ionic strength (mol/kgw) = 1.122e+01
Mass of water (kg) = 9.142e-03
@ -3754,10 +3755,10 @@ Polyhalite 0.00 -13.74 -13.74 1.563e-03 1.740e-03 1.768e-04
pH = 7.394 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 132216
Specific Conductance (µS/cm, 25°C) = 132282
Density (g/cm³) = 1.26804
Volume (L) = 0.00958
Viscosity (mPa s) = 4.31212
Viscosity (mPa s) = 4.30954
Activity of water = 0.652
Ionic strength (mol/kgw) = 1.158e+01
Mass of water (kg) = 8.595e-03

9
phreeqc3-examples/ex18.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -121,7 +122,7 @@ Initial solution 1. Recharge number 3
Specific Conductance (µS/cm, 10°C) = 278
Density (g/cm³) = 0.99999
Volume (L) = 1.00035
Viscosity (mPa s) = 1.31358
Viscosity (mPa s) = 1.31401
Activity of water = 1.000
Ionic strength (mol/kgw) = 6.588e-03
Mass of water (kg) = 1.000e+00
@ -193,7 +194,6 @@ Na 2.000e-05
Na+ 1.994e-05 1.835e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86
NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96
NaOH 1.896e-22 1.898e-22 -21.722 -21.722 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94
S(6) 1.600e-04
@ -256,10 +256,10 @@ Initial solution 2. Mysse
pH = 6.610
pe = 0.000
Specific Conductance (µS/cm, 63°C) = 10507
Specific Conductance (µS/cm, 63°C) = 10503
Density (g/cm³) = 0.98520
Volume (L) = 1.01942
Viscosity (mPa s) = 0.45606
Viscosity (mPa s) = 0.45647
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.101e-02
Mass of water (kg) = 1.000e+00
@ -339,7 +339,6 @@ Na 3.189e-02
Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09
NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67
NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20
NaOH 1.044e-18 1.062e-18 -17.981 -17.974 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.096 -63.088 0.007 32.51
S(-2) 2.600e-04

1
phreeqc3-examples/ex19.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES

1
phreeqc3-examples/ex19b.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES

139
phreeqc3-examples/ex2.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -306,7 +307,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01
Specific Conductance (µS/cm, 27°C) = 2606
Density (g/cm³) = 0.99849
Volume (L) = 0.96794
Viscosity (mPa s) = 0.85909
Viscosity (mPa s) = 0.85911
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.185e-02
Mass of water (kg) = 9.645e-01
@ -389,7 +390,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01
Specific Conductance (µS/cm, 28°C) = 2667
Density (g/cm³) = 0.99821
Volume (L) = 0.96822
Viscosity (mPa s) = 0.84040
Viscosity (mPa s) = 0.84043
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.189e-02
Mass of water (kg) = 9.645e-01
@ -472,7 +473,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
Specific Conductance (µS/cm, 29°C) = 2727
Density (g/cm³) = 0.99793
Volume (L) = 0.96850
Viscosity (mPa s) = 0.82236
Viscosity (mPa s) = 0.82239
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.193e-02
Mass of water (kg) = 9.645e-01
@ -555,7 +556,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
Specific Conductance (µS/cm, 30°C) = 2788
Density (g/cm³) = 0.99763
Volume (L) = 0.96879
Viscosity (mPa s) = 0.80493
Viscosity (mPa s) = 0.80498
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.196e-02
Mass of water (kg) = 9.645e-01
@ -638,7 +639,7 @@ Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01
Specific Conductance (µS/cm, 31°C) = 2849
Density (g/cm³) = 0.99733
Volume (L) = 0.96909
Viscosity (mPa s) = 0.78810
Viscosity (mPa s) = 0.78815
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.198e-02
Mass of water (kg) = 9.645e-01
@ -721,7 +722,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
Specific Conductance (µS/cm, 32°C) = 2910
Density (g/cm³) = 0.99702
Volume (L) = 0.96940
Viscosity (mPa s) = 0.77182
Viscosity (mPa s) = 0.77188
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.200e-02
Mass of water (kg) = 9.645e-01
@ -804,7 +805,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
Specific Conductance (µS/cm, 33°C) = 2971
Density (g/cm³) = 0.99669
Volume (L) = 0.96972
Viscosity (mPa s) = 0.75608
Viscosity (mPa s) = 0.75615
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.201e-02
Mass of water (kg) = 9.645e-01
@ -887,7 +888,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
Specific Conductance (µS/cm, 34°C) = 3031
Density (g/cm³) = 0.99636
Volume (L) = 0.97005
Viscosity (mPa s) = 0.74085
Viscosity (mPa s) = 0.74093
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.201e-02
Mass of water (kg) = 9.645e-01
@ -970,7 +971,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01
Specific Conductance (µS/cm, 35°C) = 3092
Density (g/cm³) = 0.99603
Volume (L) = 0.97038
Viscosity (mPa s) = 0.72612
Viscosity (mPa s) = 0.72620
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.200e-02
Mass of water (kg) = 9.645e-01
@ -1050,10 +1051,10 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01
pH = 6.922 Charge balance
pe = 10.009 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 36°C) = 3153
Specific Conductance (µS/cm, 36°C) = 3152
Density (g/cm³) = 0.99568
Volume (L) = 0.97072
Viscosity (mPa s) = 0.71185
Viscosity (mPa s) = 0.71194
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.199e-02
Mass of water (kg) = 9.645e-01
@ -1136,7 +1137,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01
Specific Conductance (µS/cm, 37°C) = 3213
Density (g/cm³) = 0.99532
Volume (L) = 0.97107
Viscosity (mPa s) = 0.69803
Viscosity (mPa s) = 0.69812
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.197e-02
Mass of water (kg) = 9.645e-01
@ -1219,7 +1220,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01
Specific Conductance (µS/cm, 38°C) = 3273
Density (g/cm³) = 0.99496
Volume (L) = 0.97143
Viscosity (mPa s) = 0.68464
Viscosity (mPa s) = 0.68474
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.194e-02
Mass of water (kg) = 9.645e-01
@ -1302,7 +1303,7 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01
Specific Conductance (µS/cm, 39°C) = 3333
Density (g/cm³) = 0.99459
Volume (L) = 0.97179
Viscosity (mPa s) = 0.67166
Viscosity (mPa s) = 0.67177
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.191e-02
Mass of water (kg) = 9.645e-01
@ -1385,7 +1386,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
Specific Conductance (µS/cm, 40°C) = 3392
Density (g/cm³) = 0.99421
Volume (L) = 0.97216
Viscosity (mPa s) = 0.65908
Viscosity (mPa s) = 0.65919
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.187e-02
Mass of water (kg) = 9.645e-01
@ -1468,7 +1469,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
Specific Conductance (µS/cm, 41°C) = 3452
Density (g/cm³) = 0.99382
Volume (L) = 0.97254
Viscosity (mPa s) = 0.64688
Viscosity (mPa s) = 0.64699
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.182e-02
Mass of water (kg) = 9.645e-01
@ -1551,7 +1552,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
Specific Conductance (µS/cm, 42°C) = 3511
Density (g/cm³) = 0.99343
Volume (L) = 0.97293
Viscosity (mPa s) = 0.63504
Viscosity (mPa s) = 0.63516
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.177e-02
Mass of water (kg) = 9.645e-01
@ -1631,10 +1632,10 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
pH = 6.839 Charge balance
pe = 9.566 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 43°C) = 3570
Specific Conductance (µS/cm, 43°C) = 3569
Density (g/cm³) = 0.99302
Volume (L) = 0.97332
Viscosity (mPa s) = 0.62355
Viscosity (mPa s) = 0.62367
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.171e-02
Mass of water (kg) = 9.645e-01
@ -1717,7 +1718,7 @@ Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01
Specific Conductance (µS/cm, 44°C) = 3628
Density (g/cm³) = 0.99261
Volume (L) = 0.97372
Viscosity (mPa s) = 0.61239
Viscosity (mPa s) = 0.61252
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.165e-02
Mass of water (kg) = 9.645e-01
@ -1800,7 +1801,7 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01
Specific Conductance (µS/cm, 45°C) = 3686
Density (g/cm³) = 0.99220
Volume (L) = 0.97413
Viscosity (mPa s) = 0.60156
Viscosity (mPa s) = 0.60169
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.158e-02
Mass of water (kg) = 9.645e-01
@ -1880,10 +1881,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01
pH = 6.805 Charge balance
pe = 9.381 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 46°C) = 3744
Specific Conductance (µS/cm, 46°C) = 3743
Density (g/cm³) = 0.99177
Volume (L) = 0.97454
Viscosity (mPa s) = 0.59103
Viscosity (mPa s) = 0.59117
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.151e-02
Mass of water (kg) = 9.645e-01
@ -1963,10 +1964,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
pH = 6.794 Charge balance
pe = 9.319 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 47°C) = 3801
Specific Conductance (µS/cm, 47°C) = 3800
Density (g/cm³) = 0.99134
Volume (L) = 0.97497
Viscosity (mPa s) = 0.58080
Viscosity (mPa s) = 0.58095
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.142e-02
Mass of water (kg) = 9.645e-01
@ -2046,10 +2047,10 @@ Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01
pH = 6.783 Charge balance
pe = 9.215 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 48°C) = 3858
Specific Conductance (µS/cm, 48°C) = 3857
Density (g/cm³) = 0.99090
Volume (L) = 0.97540
Viscosity (mPa s) = 0.57086
Viscosity (mPa s) = 0.57101
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.134e-02
Mass of water (kg) = 9.645e-01
@ -2129,10 +2130,10 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
pH = 6.773 Charge balance
pe = 9.197 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 49°C) = 3914
Specific Conductance (µS/cm, 49°C) = 3913
Density (g/cm³) = 0.99045
Volume (L) = 0.97583
Viscosity (mPa s) = 0.56120
Viscosity (mPa s) = 0.56135
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.125e-02
Mass of water (kg) = 9.645e-01
@ -2212,10 +2213,10 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
pH = 6.762 Charge balance
pe = -1.655 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 50°C) = 3970
Specific Conductance (µS/cm, 50°C) = 3969
Density (g/cm³) = 0.99000
Volume (L) = 0.97627
Viscosity (mPa s) = 0.55180
Viscosity (mPa s) = 0.55195
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.115e-02
Mass of water (kg) = 9.645e-01
@ -2295,10 +2296,10 @@ Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01
pH = 6.752 Charge balance
pe = -2.096 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 51°C) = 4025
Specific Conductance (µS/cm, 51°C) = 4024
Density (g/cm³) = 0.98954
Volume (L) = 0.97672
Viscosity (mPa s) = 0.54265
Viscosity (mPa s) = 0.54281
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.105e-02
Mass of water (kg) = 9.645e-01
@ -2381,7 +2382,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
Specific Conductance (µS/cm, 52°C) = 4079
Density (g/cm³) = 0.98908
Volume (L) = 0.97718
Viscosity (mPa s) = 0.53376
Viscosity (mPa s) = 0.53392
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.094e-02
Mass of water (kg) = 9.645e-01
@ -2461,10 +2462,10 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
pH = 6.732 Charge balance
pe = 8.915 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 53°C) = 4134
Specific Conductance (µS/cm, 53°C) = 4133
Density (g/cm³) = 0.98860
Volume (L) = 0.97764
Viscosity (mPa s) = 0.52510
Viscosity (mPa s) = 0.52526
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.083e-02
Mass of water (kg) = 9.645e-01
@ -2547,7 +2548,7 @@ Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01
Specific Conductance (µS/cm, 54°C) = 4187
Density (g/cm³) = 0.98812
Volume (L) = 0.97811
Viscosity (mPa s) = 0.51666
Viscosity (mPa s) = 0.51684
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.071e-02
Mass of water (kg) = 9.645e-01
@ -2630,7 +2631,7 @@ Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 55°C) = 4201
Density (g/cm³) = 0.98762
Volume (L) = 1.05117
Viscosity (mPa s) = 0.50842
Viscosity (mPa s) = 0.50859
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.020e-02
Mass of water (kg) = 1.036e+00
@ -2713,7 +2714,7 @@ Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 56°C) = 4190
Density (g/cm³) = 0.98709
Volume (L) = 1.05168
Viscosity (mPa s) = 0.50037
Viscosity (mPa s) = 0.50054
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.946e-02
Mass of water (kg) = 1.036e+00
@ -2796,7 +2797,7 @@ Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 57°C) = 4178
Density (g/cm³) = 0.98656
Volume (L) = 1.05221
Viscosity (mPa s) = 0.49252
Viscosity (mPa s) = 0.49270
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.874e-02
Mass of water (kg) = 1.036e+00
@ -2879,7 +2880,7 @@ Gypsum -0.04 -4.68 -4.64 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 58°C) = 4165
Density (g/cm³) = 0.98602
Volume (L) = 1.05274
Viscosity (mPa s) = 0.48488
Viscosity (mPa s) = 0.48506
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.802e-02
Mass of water (kg) = 1.036e+00
@ -2962,7 +2963,7 @@ Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 59°C) = 4151
Density (g/cm³) = 0.98548
Volume (L) = 1.05328
Viscosity (mPa s) = 0.47744
Viscosity (mPa s) = 0.47762
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.731e-02
Mass of water (kg) = 1.036e+00
@ -3042,10 +3043,10 @@ Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00
pH = 6.658 Charge balance
pe = 8.549 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 60°C) = 4137
Specific Conductance (µS/cm, 60°C) = 4136
Density (g/cm³) = 0.98493
Volume (L) = 1.05382
Viscosity (mPa s) = 0.47018
Viscosity (mPa s) = 0.47036
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.662e-02
Mass of water (kg) = 1.036e+00
@ -3125,10 +3126,10 @@ Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00
pH = 6.648 Charge balance
pe = 8.493 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 61°C) = 4121
Specific Conductance (µS/cm, 61°C) = 4120
Density (g/cm³) = 0.98438
Volume (L) = 1.05438
Viscosity (mPa s) = 0.46310
Viscosity (mPa s) = 0.46328
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.594e-02
Mass of water (kg) = 1.036e+00
@ -3208,10 +3209,10 @@ Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00
pH = 6.638 Charge balance
pe = 8.491 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 62°C) = 4105
Specific Conductance (µS/cm, 62°C) = 4104
Density (g/cm³) = 0.98382
Volume (L) = 1.05493
Viscosity (mPa s) = 0.45620
Viscosity (mPa s) = 0.45638
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.526e-02
Mass of water (kg) = 1.036e+00
@ -3294,7 +3295,7 @@ Gypsum -0.08 -4.75 -4.66 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 63°C) = 4087
Density (g/cm³) = 0.98326
Volume (L) = 1.05550
Viscosity (mPa s) = 0.44947
Viscosity (mPa s) = 0.44965
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.460e-02
Mass of water (kg) = 1.036e+00
@ -3377,7 +3378,7 @@ Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 64°C) = 4069
Density (g/cm³) = 0.98269
Volume (L) = 1.05607
Viscosity (mPa s) = 0.44290
Viscosity (mPa s) = 0.44309
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.395e-02
Mass of water (kg) = 1.036e+00
@ -3457,10 +3458,10 @@ Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00
pH = 6.608 Charge balance
pe = 8.273 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 65°C) = 4051
Specific Conductance (µS/cm, 65°C) = 4050
Density (g/cm³) = 0.98212
Volume (L) = 1.05665
Viscosity (mPa s) = 0.43649
Viscosity (mPa s) = 0.43668
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.331e-02
Mass of water (kg) = 1.036e+00
@ -3540,10 +3541,10 @@ Gypsum -0.11 -4.79 -4.67 1.000e+00 0 -1.000e+00
pH = 6.598 Charge balance
pe = 8.218 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 66°C) = 4031
Specific Conductance (µS/cm, 66°C) = 4030
Density (g/cm³) = 0.98154
Volume (L) = 1.05724
Viscosity (mPa s) = 0.43024
Viscosity (mPa s) = 0.43043
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.268e-02
Mass of water (kg) = 1.036e+00
@ -3623,10 +3624,10 @@ Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00
pH = 6.589 Charge balance
pe = 8.164 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 67°C) = 4011
Specific Conductance (µS/cm, 67°C) = 4010
Density (g/cm³) = 0.98095
Volume (L) = 1.05783
Viscosity (mPa s) = 0.42414
Viscosity (mPa s) = 0.42433
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.206e-02
Mass of water (kg) = 1.036e+00
@ -3706,10 +3707,10 @@ Gypsum -0.13 -4.81 -4.68 1.000e+00 0 -1.000e+00
pH = 6.579 Charge balance
pe = 8.110 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 68°C) = 3990
Specific Conductance (µS/cm, 68°C) = 3989
Density (g/cm³) = 0.98037
Volume (L) = 1.05843
Viscosity (mPa s) = 0.41818
Viscosity (mPa s) = 0.41837
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.145e-02
Mass of water (kg) = 1.036e+00
@ -3789,10 +3790,10 @@ Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00
pH = 6.570 Charge balance
pe = 8.057 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 69°C) = 3969
Specific Conductance (µS/cm, 69°C) = 3968
Density (g/cm³) = 0.97977
Volume (L) = 1.05904
Viscosity (mPa s) = 0.41236
Viscosity (mPa s) = 0.41255
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.086e-02
Mass of water (kg) = 1.036e+00
@ -3875,7 +3876,7 @@ Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 70°C) = 3946
Density (g/cm³) = 0.97917
Volume (L) = 1.05965
Viscosity (mPa s) = 0.40667
Viscosity (mPa s) = 0.40686
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.027e-02
Mass of water (kg) = 1.036e+00
@ -3955,10 +3956,10 @@ Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00
pH = 6.552 Charge balance
pe = 7.950 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 71°C) = 3924
Specific Conductance (µS/cm, 71°C) = 3923
Density (g/cm³) = 0.97857
Volume (L) = 1.06027
Viscosity (mPa s) = 0.40112
Viscosity (mPa s) = 0.40131
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.969e-02
Mass of water (kg) = 1.036e+00
@ -4041,7 +4042,7 @@ Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 72°C) = 3900
Density (g/cm³) = 0.97796
Volume (L) = 1.06090
Viscosity (mPa s) = 0.39569
Viscosity (mPa s) = 0.39588
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.912e-02
Mass of water (kg) = 1.036e+00
@ -4124,7 +4125,7 @@ Gypsum -0.18 -4.88 -4.70 1.000e+00 0 -1.000e+00
Specific Conductance (µS/cm, 73°C) = 3876
Density (g/cm³) = 0.97735
Volume (L) = 1.06153
Viscosity (mPa s) = 0.39039
Viscosity (mPa s) = 0.39058
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.856e-02
Mass of water (kg) = 1.036e+00
@ -4204,10 +4205,10 @@ Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00
pH = 6.525 Charge balance
pe = 7.790 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 74°C) = 3852
Specific Conductance (µS/cm, 74°C) = 3851
Density (g/cm³) = 0.97673
Volume (L) = 1.06217
Viscosity (mPa s) = 0.38521
Viscosity (mPa s) = 0.38540
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.802e-02
Mass of water (kg) = 1.036e+00
@ -4287,10 +4288,10 @@ Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00
pH = 6.516 Charge balance
pe = 7.738 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 75°C) = 3827
Specific Conductance (µS/cm, 75°C) = 3826
Density (g/cm³) = 0.97611
Volume (L) = 1.06282
Viscosity (mPa s) = 0.38014
Viscosity (mPa s) = 0.38033
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.748e-02
Mass of water (kg) = 1.036e+00

7
phreeqc3-examples/ex21.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -139,7 +140,6 @@ H(0) 1.416e-25
H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61
Na 1.000e-03
Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.48
NaOH 9.767e-21 9.769e-21 -20.010 -20.010 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
@ -436,10 +436,10 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
pH = 7.600
pe = 13.120 Equilibrium with O2(g)
Specific Conductance (µS/cm, 23°C) = 29068
Specific Conductance (µS/cm, 23°C) = 29069
Density (g/cm³) = 1.01168
Volume (L) = 0.20147
Viscosity (mPa s) = 0.96935
Viscosity (mPa s) = 0.96932
Activity of water = 0.990
Ionic strength (mol/kgw) = 3.633e-01
Mass of water (kg) = 2.000e-01
@ -502,7 +502,6 @@ Na 2.400e-01
Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85
NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97
NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75
NaOH 5.351e-18 5.818e-18 -17.272 -17.235 0.036 (0)
O(0) 2.438e-04
O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24
S(6) 1.410e-02

57
phreeqc3-examples/ex22
View File

@ -1,58 +1,67 @@
TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure
with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
#PRINT; -reset false
SOLUTION 1
GAS_PHASE 1
-fixed_volume
CO2(g) 0
H2O(g) 0
REACTION
CO2 1; 0 27*1
CO2 1; 0 31*1
INCREMENTAL_REACTIONS true
USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
-plot_tsv_file co2.tsv
-axis_titles "Pressure, in atmospheres" \
"CO2 concentration, in moles per kilogram water"
USER_GRAPH 1 Example 22,
-chart_title "CO2 solubility at high pressures, 25 - 100 ºC"
-plot_csv_file co2.dat
-axis_titles "Pressure / atm" "CO2 / (mol/kgw)"
-axis_scale x_axis 0 500
-axis_scale y_axis 0 2
-connect_simulations false
10 graph_x PR_P("CO2(g)")
20 graph_y TOT("C(4)")
-end
USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
-headings 25C
-axis_titles "Molar volume of CO2 gas, in liters per mole" \
"CO2 pressure, in atmospheres"
-axis_scale x_axis 0 1
-axis_scale y_axis 0 500
USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC
-chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937"
-plot_csv_file co2_VP.dat
-axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm"
-axis_scale x_axis 0 0.7
-axis_scale y_axis 0 700
-connect_simulations false
10 plot_xy gas_vm, gas_p symbol = None
-end
10 graph_x gas_vm : graph_y gas_p
END
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION
CO2 1; 0 29*1
REACTION_TEMPERATURE 2
50
USER_GRAPH 2
-headings 50C
END
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION
CO2 1; 0 27*1
REACTION_TEMPERATURE 3
75
USER_GRAPH 2
-headings 75C
USER_GRAPH 2; -active false
END
USE solution 1
USE gas_phase 1
USE reaction 1
REACTION
CO2 1; 0 28*1
REACTION_TEMPERATURE 4
100
USER_GRAPH 2
-headings 100C
USER_GRAPH 2; -active true
END
USE solution 1
USE gas_phase 1
REACTION
CO2 1; 0 26*1
REACTION_TEMPERATURE 5
150
USER_GRAPH 1; -active false
USER_GRAPH 2; -active true
END

3830
phreeqc3-examples/ex22.out
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1
phreeqc3-examples/ex2b.out
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@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES

87
phreeqc3-examples/ex3.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -121,7 +122,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.623e-03
Specific Conductance (µS/cm, 25°C) = 307
Density (g/cm³) = 0.99726
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89219
Viscosity (mPa s) = 0.89272
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.826e-03
Mass of water (kg) = 1.000e+00
@ -232,7 +233,7 @@ Initial solution 2. Seawater
Specific Conductance (µS/cm, 25°C) = 52856
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96029
Viscosity (mPa s) = 0.96030
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00
@ -291,7 +292,6 @@ Na 4.854e-01
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0)
O(0) 6.622e-20
O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40
S(6) 2.926e-02
@ -393,7 +393,7 @@ Mixture 1.
Specific Conductance (µS/cm, 25°C) = 18310
Density (g/cm³) = 1.00526
Volume (L) = 1.00578
Viscosity (mPa s) = 0.91373
Viscosity (mPa s) = 0.91375
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.068e-01
Mass of water (kg) = 1.000e+00
@ -415,7 +415,7 @@ Mixture 1.
H+ 5.921e-08 4.715e-08 -7.228 -7.327 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.395 -122.374 0.021 35.46
CH4 0.000e+00 0.000e+00 -122.396 -122.375 0.021 35.46
C(4) 3.175e-03
HCO3- 2.615e-03 1.945e-03 -2.583 -2.711 -0.128 25.15
CO2 2.010e-04 2.074e-04 -3.697 -3.683 0.014 34.43
@ -437,8 +437,8 @@ Ca 4.334e-03
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46
HCl 1.605e-09 1.965e-09 -8.795 -8.707 0.088 (0)
H(0) 2.284e-39
H2 1.142e-39 1.198e-39 -38.942 -38.922 0.021 28.61
H(0) 2.283e-39
H2 1.142e-39 1.197e-39 -38.942 -38.922 0.021 28.61
K 3.173e-03
K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35
KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03
@ -454,14 +454,13 @@ Na 1.456e-01
Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73
NaOH 2.166e-18 2.272e-18 -17.664 -17.644 0.021 (0)
O(0) 5.475e-15
O2 2.738e-15 2.871e-15 -14.563 -14.542 0.021 30.40
O(0) 5.481e-15
O2 2.740e-15 2.874e-15 -14.562 -14.541 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.519 -119.672 -0.152 21.00
H2S 0.000e+00 0.000e+00 -120.077 -120.056 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.732 -125.263 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -241.412 -241.391 0.021 30.09
HS- 0.000e+00 0.000e+00 -119.520 -119.672 -0.152 21.00
H2S 0.000e+00 0.000e+00 -120.078 -120.057 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.733 -125.264 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -241.413 -241.393 0.021 30.09
S(6) 8.777e-03
SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42
NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
@ -503,7 +502,7 @@ Si 2.215e-05
Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.17 -84.28 4.88 S
Sulfur -89.17 -84.29 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2
Thenardite -4.56 -4.86 -0.30 Na2SO4
@ -564,11 +563,11 @@ Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03
----------------------------Description of solution----------------------------
pH = 7.047 Charge balance
pe = 10.927 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18479
pe = 10.928 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18478
Density (g/cm³) = 1.00533
Volume (L) = 1.00583
Viscosity (mPa s) = 0.91249
Viscosity (mPa s) = 0.91253
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.071e-01
Mass of water (kg) = 1.000e+00
@ -590,7 +589,7 @@ Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03
H+ 1.127e-07 8.972e-08 -6.948 -7.047 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -122.863 -122.842 0.021 35.46
CH4 0.000e+00 0.000e+00 -122.866 -122.845 0.021 35.46
C(4) 3.016e-03
HCO3- 2.394e-03 1.781e-03 -2.621 -2.749 -0.128 25.15
CO2 3.502e-04 3.614e-04 -3.456 -3.442 0.014 34.43
@ -612,8 +611,8 @@ Ca 1.196e-02
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 3.053e-09 3.740e-09 -8.515 -8.427 0.088 (0)
H(0) 1.519e-39
H2 7.594e-40 7.965e-40 -39.120 -39.099 0.021 28.61
H(0) 1.516e-39
H2 7.579e-40 7.949e-40 -39.120 -39.100 0.021 28.61
K 3.173e-03
K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35
KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03
@ -629,14 +628,13 @@ Na 1.456e-01
Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71
NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73
NaOH 1.138e-18 1.193e-18 -17.944 -17.923 0.021 (0)
O(0) 1.238e-14
O2 6.191e-15 6.493e-15 -14.208 -14.188 0.021 30.40
O(0) 1.243e-14
O2 6.216e-15 6.519e-15 -14.207 -14.186 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.936 -120.089 -0.152 21.00
H2S 0.000e+00 0.000e+00 -120.215 -120.194 0.021 36.27
S-2 0.000e+00 0.000e+00 -125.428 -125.960 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -241.688 -241.667 0.021 30.09
HS- 0.000e+00 0.000e+00 -119.940 -120.092 -0.152 21.00
H2S 0.000e+00 0.000e+00 -120.218 -120.198 0.021 36.27
S-2 0.000e+00 0.000e+00 -125.432 -125.963 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -241.694 -241.674 0.021 30.09
S(6) 8.777e-03
SO4-2 4.293e-03 1.239e-03 -2.367 -2.907 -0.540 28.43
NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71
@ -659,7 +657,7 @@ Si 2.215e-05
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.34 -8.22 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -120.04 -122.84 -2.80 CH4
CH4(g) -120.04 -122.85 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.91 25.29 32.20 Mg3Si2O5(OH)4
CO2(g) -1.97 -3.44 -1.47 CO2
@ -673,7 +671,7 @@ Si 2.215e-05
Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O
Kieserite -4.32 -5.48 -1.16 MgSO4:H2O
Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O
O2(g) -11.30 -14.19 -2.89 O2
O2(g) -11.29 -14.19 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
@ -738,10 +736,10 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05
pH = 7.433 Charge balance
pe = 10.542 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18315
Specific Conductance (µS/cm, 25°C) = 18314
Density (g/cm³) = 1.00527
Volume (L) = 1.00578
Viscosity (mPa s) = 0.91380
Viscosity (mPa s) = 0.91382
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.069e-01
Mass of water (kg) = 1.000e+00
@ -763,7 +761,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05
H+ 4.632e-08 3.688e-08 -7.334 -7.433 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -123.201 -123.180 0.021 35.46
CH4 0.000e+00 0.000e+00 -123.204 -123.183 0.021 35.46
C(4) 3.221e-03
HCO3- 2.685e-03 1.998e-03 -2.571 -2.699 -0.128 25.15
NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73
@ -785,8 +783,8 @@ Ca 4.380e-03
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 1.255e-09 1.538e-09 -8.901 -8.813 0.088 (0)
H(0) 1.517e-39
H2 7.584e-40 7.954e-40 -39.120 -39.099 0.021 28.61
H(0) 1.514e-39
H2 7.572e-40 7.942e-40 -39.121 -39.100 0.021 28.61
K 3.173e-03
K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35
KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03
@ -802,14 +800,13 @@ Na 1.456e-01
Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73
NaOH 2.769e-18 2.904e-18 -17.558 -17.537 0.021 (0)
O(0) 1.242e-14
O2 6.209e-15 6.512e-15 -14.207 -14.186 0.021 30.40
O(0) 1.246e-14
O2 6.228e-15 6.532e-15 -14.206 -14.185 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -120.337 -120.489 -0.152 21.00
H2S 0.000e+00 0.000e+00 -121.002 -120.981 0.021 36.27
S-2 0.000e+00 0.000e+00 -125.443 -125.974 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -243.261 -243.240 0.021 30.09
HS- 0.000e+00 0.000e+00 -120.340 -120.492 -0.152 21.00
H2S 0.000e+00 0.000e+00 -121.004 -120.984 0.021 36.27
S-2 0.000e+00 0.000e+00 -125.446 -125.977 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -243.266 -243.245 0.021 30.09
S(6) 8.777e-03
SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43
NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72
@ -841,17 +838,17 @@ Si 2.215e-05
Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O
H2(g) -36.00 -39.10 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.99 -127.92 -7.94 H2S
H2S(g) -119.99 -127.93 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O
Kieserite -4.06 -5.22 -1.16 MgSO4:H2O
Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O
O2(g) -11.29 -14.19 -2.89 O2
O2(g) -11.29 -14.18 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.91 -85.03 4.88 S
Sulfur -89.92 -85.03 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2
Thenardite -4.56 -4.86 -0.30 Na2SO4

38
phreeqc3-examples/ex4.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -114,7 +115,7 @@ Ca 9.581e-06
Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 122.62
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
CaHSO4+ 4.408e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0)
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60
Cl 6.657e-06
@ -128,34 +129,33 @@ K 9.207e-07
KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03
Mg 1.769e-06
Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90
MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92
MgSO4 5.696e-09 5.697e-09 -8.244 -8.244 0.000 -7.92
MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46
Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61
Mg(SO4)2-2 2.525e-13 2.418e-13 -12.598 -12.616 -0.019 -15.61
MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0)
MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
N(-3) 1.485e-05
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.87
NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83
NH4+ 1.485e-05 1.468e-05 -4.828 -4.833 -0.005 17.87
NH4SO4- 3.111e-09 3.077e-09 -8.507 -8.512 -0.005 -14.54
NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42
N(5) 1.692e-05
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47
Na 6.133e-06
Na+ 6.132e-06 6.065e-06 -5.212 -5.217 -0.005 -1.51
NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48
NaSO4- 1.286e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48
NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73
NaOH 1.941e-25 1.941e-25 -24.712 -24.712 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40
S(6) 1.353e-05
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.77
HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 40.26
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92
NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83
NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48
MgSO4 5.696e-09 5.697e-09 -8.244 -8.244 0.000 -7.92
NH4SO4- 3.111e-09 3.077e-09 -8.507 -8.512 -0.005 -14.54
NaSO4- 1.286e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48
KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61
CaHSO4+ 4.408e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
Mg(SO4)2-2 2.525e-13 2.418e-13 -12.598 -12.616 -0.019 -15.61
------------------------------Saturation indices-------------------------------
@ -226,7 +226,7 @@ Reaction 1.
Specific Conductance (µS/cm, 25°C) = 292
Density (g/cm³) = 0.99709
Volume (L) = 0.05017
Viscosity (mPa s) = 0.89045
Viscosity (mPa s) = 0.89048
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.529e-03
Mass of water (kg) = 5.002e-02
@ -285,7 +285,7 @@ Mg 3.536e-05
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
@ -297,7 +297,6 @@ Na 1.226e-04
Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0)
O(0) 8.552e-08
O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00
@ -314,7 +313,7 @@ S(6) 2.706e-04
KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79
------------------------------Saturation indices-------------------------------
@ -397,7 +396,7 @@ Mixture 1.
Specific Conductance (µS/cm, 25°C) = 292
Density (g/cm³) = 0.99709
Volume (L) = 1.00332
Viscosity (mPa s) = 0.89045
Viscosity (mPa s) = 0.89048
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.529e-03
Mass of water (kg) = 1.000e+00
@ -456,7 +455,7 @@ Mg 3.536e-05
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
@ -468,7 +467,6 @@ Na 1.226e-04
Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47
NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0)
O(0) 8.552e-08
O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00
@ -485,7 +483,7 @@ S(6) 2.706e-04
KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79
------------------------------Saturation indices-------------------------------

26
phreeqc3-examples/ex5.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -165,7 +166,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.140e-08
Specific Conductance (µS/cm, 25°C) = 96
Density (g/cm³) = 0.99711
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89093
Viscosity (mPa s) = 0.89095
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.463e-03
Mass of water (kg) = 1.000e+00
@ -326,7 +327,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
Specific Conductance (µS/cm, 25°C) = 271
Density (g/cm³) = 0.99719
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89164
Viscosity (mPa s) = 0.89165
Activity of water = 1.000
Ionic strength (mol/kgw) = 3.605e-03
Mass of water (kg) = 1.000e+00
@ -405,7 +406,6 @@ Na 5.000e-04
Na+ 4.967e-04 4.656e-04 -3.304 -3.332 -0.028 -1.44
NaSO4- 3.031e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09
NaHCO3 2.864e-07 2.869e-07 -6.543 -6.542 0.001 31.73
NaOH 6.961e-20 6.967e-20 -19.157 -19.157 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.542 -70.542 0.000 30.40
S(-2) 1.071e-09
@ -486,9 +486,9 @@ Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.401e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.932e-03
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Gypsum -1.05 -5.64 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
-----------------------------Solution composition------------------------------
@ -508,7 +508,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
Specific Conductance (µS/cm, 25°C) = 913
Density (g/cm³) = 0.99754
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89302
Viscosity (mPa s) = 0.89303
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.219e-02
Mass of water (kg) = 1.000e+00
@ -517,7 +517,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Iterations = 25
Total H = 1.110111e+02
Total O = 5.551754e+01
@ -587,7 +587,6 @@ Na 2.500e-03
Na+ 2.443e-03 2.187e-03 -2.612 -2.660 -0.048 -1.36
NaSO4- 5.622e-05 5.046e-05 -4.250 -4.297 -0.047 -14.46
NaHCO3 8.629e-07 8.678e-07 -6.064 -6.062 0.002 31.73
NaOH 2.101e-19 2.107e-19 -18.678 -18.676 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.031 -70.030 0.001 30.40
S(-2) 6.410e-10
@ -620,7 +619,7 @@ S(6) 2.667e-03
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.33 -9.25 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -1.05 -5.64 -4.58 CaSO4:2H2O
H2(g) -8.07 -11.18 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
@ -631,7 +630,7 @@ S(6) 2.667e-03
Melanterite -8.59 -10.80 -2.21 FeSO4:7H2O
Mirabilite -6.93 -8.17 -1.24 Na2SO4:10H2O
O2(g) -67.14 -70.03 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.75 -13.64 -10.89 FeCO3
Sulfur -7.17 -2.29 4.88 S
Thenardite -7.87 -8.17 -0.30 Na2SO4
@ -690,7 +689,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
Specific Conductance (µS/cm, 25°C) = 1657
Density (g/cm³) = 0.99799
Volume (L) = 1.00304
Viscosity (mPa s) = 0.89443
Viscosity (mPa s) = 0.89444
Activity of water = 1.000
Ionic strength (mol/kgw) = 2.237e-02
Mass of water (kg) = 1.000e+00
@ -769,7 +768,6 @@ Na 5.000e-03
Na+ 4.817e-03 4.179e-03 -2.317 -2.379 -0.062 -1.31
NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22
NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.004 31.73
NaOH 3.186e-19 3.202e-19 -18.497 -18.495 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.812 -69.809 0.002 30.40
S(-2) 5.033e-10
@ -951,7 +949,6 @@ Na 1.500e-02
Na+ 1.395e-02 1.136e-02 -1.855 -1.945 -0.089 -1.18
NaSO4- 1.049e-03 8.593e-04 -2.979 -3.066 -0.087 -7.84
NaHCO3 2.424e-06 2.492e-06 -5.615 -5.603 0.012 31.73
NaOH 5.969e-19 6.052e-19 -18.224 -18.218 0.006 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.487 -69.481 0.006 30.40
S(-2) 3.528e-10
@ -1054,7 +1051,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
Specific Conductance (µS/cm, 25°C) = 5635
Density (g/cm³) = 1.00044
Volume (L) = 1.00301
Viscosity (mPa s) = 0.90053
Viscosity (mPa s) = 0.90054
Activity of water = 0.999
Ionic strength (mol/kgw) = 7.442e-02
Mass of water (kg) = 9.996e-01
@ -1133,7 +1130,6 @@ Na 2.501e-02
Na+ 2.325e-02 1.865e-02 -1.633 -1.729 -0.096 -1.15
NaSO4- 1.753e-03 1.414e-03 -2.756 -2.850 -0.093 -6.75
NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73
NaOH 9.492e-19 9.656e-19 -18.023 -18.015 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.474 -69.467 0.007 30.40
S(-2) 3.484e-10

5
phreeqc3-examples/ex6.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -3228,7 +3229,7 @@ Initial solution 1.
Specific Conductance (µS/cm, 25°C) = 288
Density (g/cm³) = 0.99712
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89020
Viscosity (mPa s) = 0.89019
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.175e-03
Mass of water (kg) = 1.000e+00
@ -3559,7 +3560,7 @@ Initial solution 1.
Specific Conductance (µS/cm, 25°C) = 279
Density (g/cm³) = 0.99714
Volume (L) = 1.00299
Viscosity (mPa s) = 0.89016
Viscosity (mPa s) = 0.89015
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.372e-03
Mass of water (kg) = 1.000e+00

89
phreeqc3-examples/ex7.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -145,7 +146,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -2.453e-03
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99737
Volume (L) = 1.00304
Viscosity (mPa s) = 0.89302
Viscosity (mPa s) = 0.89454
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.281e-03
Mass of water (kg) = 1.000e+00
@ -294,10 +295,10 @@ Reaction 1.
pH = 6.829 Charge balance
pe = -3.721 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 460
Specific Conductance (µS/cm, 25°C) = 459
Density (g/cm³) = 0.99737
Volume (L) = 1.00307
Viscosity (mPa s) = 0.89305
Viscosity (mPa s) = 0.89504
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.354e-03
Mass of water (kg) = 1.000e+00
@ -400,10 +401,10 @@ Reaction 1.
pH = 6.727 Charge balance
pe = -3.642 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 463
Specific Conductance (µS/cm, 25°C) = 462
Density (g/cm³) = 0.99737
Volume (L) = 1.00310
Viscosity (mPa s) = 0.89307
Viscosity (mPa s) = 0.89549
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.425e-03
Mass of water (kg) = 1.000e+00
@ -509,7 +510,7 @@ Reaction 1.
Specific Conductance (µS/cm, 25°C) = 465
Density (g/cm³) = 0.99737
Volume (L) = 1.00313
Viscosity (mPa s) = 0.89310
Viscosity (mPa s) = 0.89590
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.495e-03
Mass of water (kg) = 1.000e+00
@ -626,10 +627,10 @@ N2(g) -3.44 3.610e-04 1.000 0.000e+00 1.647e-07 1.647e-07
pH = 6.584 Charge balance
pe = -3.504 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 468
Specific Conductance (µS/cm, 25°C) = 467
Density (g/cm³) = 0.99738
Volume (L) = 1.00315
Viscosity (mPa s) = 0.89313
Viscosity (mPa s) = 0.89624
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.565e-03
Mass of water (kg) = 1.000e+00
@ -746,10 +747,10 @@ N2(g) -3.02 9.612e-04 1.000 0.000e+00 2.567e-06 2.567e-06
pH = 6.425 Charge balance
pe = -3.320 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 479
Specific Conductance (µS/cm, 25°C) = 477
Density (g/cm³) = 0.99741
Volume (L) = 1.00320
Viscosity (mPa s) = 0.89323
Viscosity (mPa s) = 0.89735
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.837e-03
Mass of water (kg) = 9.999e-01
@ -866,10 +867,10 @@ N2(g) -2.58 2.636e-03 1.000 0.000e+00 2.006e-05 2.006e-05
pH = 6.272 Charge balance
pe = -3.138 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 499
Specific Conductance (µS/cm, 25°C) = 497
Density (g/cm³) = 0.99746
Volume (L) = 1.00327
Viscosity (mPa s) = 0.89344
Viscosity (mPa s) = 0.89888
Activity of water = 1.000
Ionic strength (mol/kgw) = 8.355e-03
Mass of water (kg) = 9.999e-01
@ -986,10 +987,10 @@ N2(g) -2.13 7.467e-03 1.000 0.000e+00 1.430e-04 1.430e-04
pH = 6.161 Charge balance
pe = -3.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 532
Specific Conductance (µS/cm, 25°C) = 530
Density (g/cm³) = 0.99754
Volume (L) = 1.00338
Viscosity (mPa s) = 0.89377
Viscosity (mPa s) = 0.90075
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.214e-03
Mass of water (kg) = 9.999e-01
@ -1106,10 +1107,10 @@ N2(g) -1.77 1.683e-02 1.000 0.000e+00 7.780e-04 7.780e-04
pH = 6.101 Charge balance
pe = -2.919 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 568
Specific Conductance (µS/cm, 25°C) = 566
Density (g/cm³) = 0.99762
Volume (L) = 1.00348
Viscosity (mPa s) = 0.89414
Viscosity (mPa s) = 0.90252
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.016e-02
Mass of water (kg) = 9.999e-01
@ -1226,10 +1227,10 @@ N2(g) -1.60 2.537e-02 1.001 0.000e+00 2.608e-03 2.608e-03
pH = 6.071 Charge balance
pe = -2.876 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 591
Specific Conductance (µS/cm, 25°C) = 588
Density (g/cm³) = 0.99767
Volume (L) = 1.00356
Viscosity (mPa s) = 0.89437
Viscosity (mPa s) = 0.90362
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.075e-02
Mass of water (kg) = 9.999e-01
@ -1346,10 +1347,10 @@ N2(g) -1.51 3.068e-02 1.001 0.000e+00 6.827e-03 6.827e-03
pH = 6.055 Charge balance
pe = -2.853 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602
Specific Conductance (µS/cm, 25°C) = 600
Density (g/cm³) = 0.99770
Volume (L) = 1.00365
Viscosity (mPa s) = 0.89448
Viscosity (mPa s) = 0.90420
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.105e-02
Mass of water (kg) = 9.999e-01
@ -1466,10 +1467,10 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02
pH = 6.047 Charge balance
pe = -2.841 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 608
Specific Conductance (µS/cm, 25°C) = 605
Density (g/cm³) = 0.99771
Volume (L) = 1.00376
Viscosity (mPa s) = 0.89454
Viscosity (mPa s) = 0.90448
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.119e-02
Mass of water (kg) = 1.000e+00
@ -1586,10 +1587,10 @@ N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02
pH = 6.043 Charge balance
pe = -2.835 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 610
Specific Conductance (µS/cm, 25°C) = 607
Density (g/cm³) = 0.99772
Volume (L) = 1.00397
Viscosity (mPa s) = 0.89456
Viscosity (mPa s) = 0.90461
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.126e-02
Mass of water (kg) = 1.000e+00
@ -1775,7 +1776,7 @@ N2(g) -4.45 3.523e-05 1.000 0.000e+00 3.341e-05 3.341e-05
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89304
Viscosity (mPa s) = 0.89457
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.284e-03
Mass of water (kg) = 1.000e+00
@ -1895,7 +1896,7 @@ N2(g) -4.15 7.071e-05 1.000 0.000e+00 6.706e-05 6.706e-05
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89304
Viscosity (mPa s) = 0.89459
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.287e-03
Mass of water (kg) = 1.000e+00
@ -2015,7 +2016,7 @@ N2(g) -3.97 1.062e-04 1.000 0.000e+00 1.008e-04 1.008e-04
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00308
Viscosity (mPa s) = 0.89304
Viscosity (mPa s) = 0.89461
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.290e-03
Mass of water (kg) = 1.000e+00
@ -2132,10 +2133,10 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04
pH = 6.944 Charge balance
pe = -3.581 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 458
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00309
Viscosity (mPa s) = 0.89304
Viscosity (mPa s) = 0.89463
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.293e-03
Mass of water (kg) = 1.000e+00
@ -2252,10 +2253,10 @@ N2(g) -3.55 2.842e-04 1.000 0.000e+00 2.696e-04 2.696e-04
pH = 6.921 Charge balance
pe = -3.593 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 458
Specific Conductance (µS/cm, 25°C) = 457
Density (g/cm³) = 0.99733
Volume (L) = 1.00309
Viscosity (mPa s) = 0.89304
Viscosity (mPa s) = 0.89471
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.303e-03
Mass of water (kg) = 1.000e+00
@ -2372,10 +2373,10 @@ N2(g) -3.24 5.690e-04 1.000 0.000e+00 5.396e-04 5.396e-04
pH = 6.878 Charge balance
pe = -3.582 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 459
Specific Conductance (µS/cm, 25°C) = 458
Density (g/cm³) = 0.99733
Volume (L) = 1.00310
Viscosity (mPa s) = 0.89305
Viscosity (mPa s) = 0.89486
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.323e-03
Mass of water (kg) = 1.000e+00
@ -2495,7 +2496,7 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03
Specific Conductance (µS/cm, 25°C) = 460
Density (g/cm³) = 0.99734
Volume (L) = 1.00313
Viscosity (mPa s) = 0.89307
Viscosity (mPa s) = 0.89515
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.365e-03
Mass of water (kg) = 1.000e+00
@ -2612,10 +2613,10 @@ N2(g) -2.64 2.268e-03 1.000 0.000e+00 2.151e-03 2.151e-03
pH = 6.690 Charge balance
pe = -3.443 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 464
Specific Conductance (µS/cm, 25°C) = 463
Density (g/cm³) = 0.99735
Volume (L) = 1.00317
Viscosity (mPa s) = 0.89310
Viscosity (mPa s) = 0.89568
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.459e-03
Mass of water (kg) = 1.000e+00
@ -2732,10 +2733,10 @@ N2(g) -2.36 4.407e-03 1.000 0.000e+00 4.181e-03 4.181e-03
pH = 6.540 Charge balance
pe = -3.309 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 472
Specific Conductance (µS/cm, 25°C) = 471
Density (g/cm³) = 0.99737
Volume (L) = 1.00326
Viscosity (mPa s) = 0.89318
Viscosity (mPa s) = 0.89657
Activity of water = 1.000
Ionic strength (mol/kgw) = 7.665e-03
Mass of water (kg) = 1.000e+00
@ -2852,10 +2853,10 @@ N2(g) -2.06 8.751e-03 1.000 0.000e+00 8.306e-03 8.306e-03
pH = 6.360 Charge balance
pe = -3.139 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 491
Specific Conductance (µS/cm, 25°C) = 490
Density (g/cm³) = 0.99742
Volume (L) = 1.00345
Viscosity (mPa s) = 0.89337
Viscosity (mPa s) = 0.89810
Activity of water = 1.000
Ionic strength (mol/kgw) = 8.155e-03
Mass of water (kg) = 1.000e+00
@ -2972,10 +2973,10 @@ N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02
pH = 6.180 Charge balance
pe = -2.966 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 532
Specific Conductance (µS/cm, 25°C) = 530
Density (g/cm³) = 0.99753
Volume (L) = 1.00381
Viscosity (mPa s) = 0.89378
Viscosity (mPa s) = 0.90063
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.223e-03
Mass of water (kg) = 1.000e+00
@ -3092,10 +3093,10 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02
pH = 6.022 Charge balance
pe = -2.811 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 614
Specific Conductance (µS/cm, 25°C) = 611
Density (g/cm³) = 0.99773
Volume (L) = 1.00454
Viscosity (mPa s) = 0.89459
Viscosity (mPa s) = 0.90495
Activity of water = 0.999
Ionic strength (mol/kgw) = 1.135e-02
Mass of water (kg) = 1.001e+00

119
phreeqc3-examples/ex8.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -119,7 +120,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 1.000e-01
Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09
NaOH 7.739e-18 7.920e-18 -17.111 -17.101 0.010 (0)
O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40
Zn 1.000e-07
@ -214,7 +214,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.77
Na 9.981e-02
Na+ 9.981e-02 7.836e-02 -1.001 -1.106 -0.105 -1.09
NaOH 7.724e-18 7.904e-18 -17.112 -17.102 0.010 (0)
O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40
Zn 1.000e-04
@ -382,7 +381,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77
Na 9.987e-02
Na+ 9.987e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09
NaOH 7.730e-21 7.910e-21 -20.112 -20.102 0.010 (0)
O(0) 3.858e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40
Zn 9.967e-08
@ -495,7 +493,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -9.667e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 14
Iterations = 15
Total H = 1.110122e+02
Total O = 5.580611e+01
@ -520,7 +518,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77
Na 9.990e-02
Na+ 9.990e-02 7.843e-02 -1.000 -1.106 -0.105 -1.09
NaOH 1.375e-20 1.407e-20 -19.862 -19.852 0.010 (0)
O(0) 2.776e-06
O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40
Zn 9.910e-08
@ -622,7 +619,7 @@ Hfo_w
pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480
@ -633,7 +630,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -8.214e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 15
Iterations = 16
Total H = 1.110123e+02
Total O = 5.580613e+01
@ -658,7 +655,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.991e-02
Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09
NaOH 2.445e-20 2.502e-20 -19.612 -19.602 0.010 (0)
O(0) 1.998e-06
O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40
Zn 9.759e-08
@ -771,7 +767,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -6.888e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 14
Iterations = 15
Total H = 1.110123e+02
Total O = 5.580615e+01
@ -796,7 +792,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.993e-02
Na+ 9.993e-02 7.846e-02 -1.000 -1.105 -0.105 -1.09
NaOH 4.349e-20 4.450e-20 -19.362 -19.352 0.010 (0)
O(0) 1.438e-06
O2 7.190e-07 7.357e-07 -6.143 -6.133 0.010 30.40
Zn 9.369e-08
@ -934,7 +929,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.994e-02
Na+ 9.994e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09
NaOH 7.735e-20 7.915e-20 -19.112 -19.102 0.010 (0)
O(0) 1.035e-06
O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40
Zn 8.454e-08
@ -1047,7 +1041,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -4.647e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 14
Iterations = 15
Total H = 1.110123e+02
Total O = 5.580617e+01
@ -1072,7 +1066,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.995e-02
Na+ 9.995e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09
NaOH 1.376e-19 1.408e-19 -18.862 -18.852 0.010 (0)
O(0) 7.448e-07
O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 30.40
Zn 6.679e-08
@ -1185,7 +1178,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -3.722e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 13
Iterations = 14
Total H = 1.110124e+02
Total O = 5.580618e+01
@ -1210,7 +1203,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.996e-02
Na+ 9.996e-02 7.848e-02 -1.000 -1.105 -0.105 -1.09
NaOH 2.446e-19 2.503e-19 -18.611 -18.601 0.010 (0)
O(0) 5.360e-07
O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 30.40
Zn 4.243e-08
@ -1323,7 +1315,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -2.911e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14
Iterations = 15
Total H = 1.110124e+02
Total O = 5.580619e+01
@ -1348,7 +1340,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.997e-02
Na+ 9.997e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09
NaOH 4.351e-19 4.452e-19 -18.361 -18.351 0.010 (0)
O(0) 3.858e-07
O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 30.40
Zn 2.114e-08
@ -1486,7 +1477,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.998e-02
Na+ 9.998e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09
NaOH 7.738e-19 7.918e-19 -18.111 -18.101 0.010 (0)
O(0) 2.776e-07
O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40
Zn 8.811e-09
@ -1624,7 +1614,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.998e-02
Na+ 9.998e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09
NaOH 1.376e-18 1.408e-18 -17.861 -17.851 0.010 (0)
O(0) 1.998e-07
O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40
Zn 3.340e-09
@ -1762,7 +1751,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.999e-02
Na+ 9.999e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09
NaOH 2.447e-18 2.504e-18 -17.611 -17.601 0.010 (0)
O(0) 1.438e-07
O2 7.190e-08 7.357e-08 -7.143 -7.133 0.010 30.40
Zn 1.217e-09
@ -1900,7 +1888,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 1.000e-01
Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09
NaOH 4.352e-18 4.453e-18 -17.361 -17.351 0.010 (0)
O(0) 1.035e-07
O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40
Zn 4.403e-10
@ -2038,7 +2025,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 1.000e-01
Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09
NaOH 7.739e-18 7.920e-18 -17.111 -17.101 0.010 (0)
O(0) 7.448e-08
O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40
Zn 1.628e-10
@ -2185,7 +2171,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -1.124e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 21
Iterations = 23
Total H = 1.110122e+02
Total O = 5.580609e+01
@ -2210,7 +2196,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.967e-02
Na+ 9.967e-02 7.825e-02 -1.001 -1.107 -0.105 -1.09
NaOH 7.714e-21 7.893e-21 -20.113 -20.103 0.010 (0)
O(0) 3.857e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40
Zn 9.969e-05
@ -2323,7 +2308,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -9.689e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 23
Iterations = 21
Total H = 1.110122e+02
Total O = 5.580611e+01
@ -2339,16 +2324,15 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42
N(0) 1.110e-06
N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29
NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.42
N(0) 1.111e-06
N2 5.553e-07 5.683e-07 -6.255 -6.245 0.010 29.29
N(3) 2.843e-13
NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.970e-02
Na+ 9.970e-02 7.827e-02 -1.001 -1.106 -0.105 -1.09
NaOH 1.372e-20 1.404e-20 -19.863 -19.853 0.010 (0)
O(0) 2.776e-06
O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40
Zn 9.923e-05
@ -2476,7 +2460,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.15
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42
N(0) 7.997e-07
N2 3.998e-07 4.092e-07 -6.398 -6.388 0.010 29.29
@ -2486,9 +2470,8 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.972e-02
Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0)
O(0) 1.997e-06
O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 30.40
O(0) 1.998e-06
O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40
Zn 9.832e-05
Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68
ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0)
@ -2599,7 +2582,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -6.970e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 22
Iterations = 23
Total H = 1.110123e+02
Total O = 5.580615e+01
@ -2624,7 +2607,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.973e-02
Na+ 9.973e-02 7.830e-02 -1.001 -1.106 -0.105 -1.09
NaOH 4.340e-20 4.441e-20 -19.362 -19.352 0.010 (0)
O(0) 1.438e-06
O2 7.189e-07 7.357e-07 -6.143 -6.133 0.010 30.40
Zn 9.698e-05
@ -2762,7 +2744,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.975e-02
Na+ 9.975e-02 7.831e-02 -1.001 -1.106 -0.105 -1.09
NaOH 7.719e-20 7.899e-20 -19.112 -19.102 0.010 (0)
O(0) 1.035e-06
O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40
Zn 9.549e-05
@ -2892,15 +2873,14 @@ H(0) 0.000e+00
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42
N(0) 2.979e-07
N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29
N(0) 2.980e-07
N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 29.29
N(3) 5.489e-13
NO2- 5.489e-13 4.135e-13 -12.260 -12.383 -0.123 25.24
NO2- 5.489e-13 4.136e-13 -12.260 -12.383 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.976e-02
Na+ 9.976e-02 7.832e-02 -1.001 -1.106 -0.105 -1.09
NaOH 1.373e-19 1.405e-19 -18.862 -18.852 0.010 (0)
O(0) 7.447e-07
O2 3.723e-07 3.810e-07 -6.429 -6.419 0.010 30.40
Zn 9.374e-05
@ -3038,7 +3018,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.978e-02
Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0)
O(0) 5.358e-07
O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 30.40
Zn 9.075e-05
@ -3168,15 +3147,14 @@ H(0) 0.000e+00
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.801 -56.791 0.010 24.42
N(0) 1.546e-07
N2 7.731e-08 7.911e-08 -7.112 -7.102 0.010 29.29
N(3) 7.630e-13
NO2- 7.630e-13 5.749e-13 -12.117 -12.240 -0.123 25.24
N(0) 1.547e-07
N2 7.733e-08 7.913e-08 -7.112 -7.102 0.010 29.29
N(3) 7.631e-13
NO2- 7.631e-13 5.749e-13 -12.117 -12.240 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.980e-02
Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09
NaOH 4.343e-19 4.444e-19 -18.362 -18.352 0.010 (0)
O(0) 3.854e-07
O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40
Zn 8.484e-05
@ -3314,7 +3292,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.982e-02
Na+ 9.982e-02 7.837e-02 -1.001 -1.106 -0.105 -1.09
NaOH 7.725e-19 7.905e-19 -18.112 -18.102 0.010 (0)
O(0) 2.776e-07
O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40
Zn 7.503e-05
@ -3442,7 +3419,7 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15
NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42
N(0) 7.992e-08
N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29
@ -3452,7 +3429,6 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.985e-02
Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09
NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0)
O(0) 1.998e-07
O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40
Zn 6.248e-05
@ -3565,7 +3541,7 @@ Hfo_w
Temperature (°C) = 25.00
Electrical balance (eq) = -2.288e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Iterations = 26
Total H = 1.110126e+02
Total O = 5.580630e+01
@ -3580,19 +3556,18 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.15
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42
N(0) 5.759e-08
N2 2.879e-08 2.947e-08 -7.541 -7.531 0.010 29.29
N(3) 1.250e-12
NO2- 1.250e-12 9.414e-13 -11.903 -12.026 -0.123 25.24
N(0) 5.752e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29
N(3) 1.249e-12
NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.988e-02
Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.444e-18 2.501e-18 -17.612 -17.602 0.010 (0)
O(0) 1.437e-07
O2 7.186e-08 7.353e-08 -7.144 -7.134 0.010 30.40
O(0) 1.438e-07
O2 7.189e-08 7.357e-08 -7.143 -7.133 0.010 30.40
Zn 4.944e-05
Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68
ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0)
@ -3607,8 +3582,8 @@ Zn 4.944e-05
Fix_H+ -7.50 -7.50 0.00 H+
H2(g) -39.52 -42.62 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.35 -7.53 -3.18 N2
NH3(g) -58.48 -56.68 1.80 NH3
N2(g) -4.36 -7.53 -3.18 N2
NH3(g) -58.48 -56.69 1.80 NH3
O2(g) -4.24 -7.13 -2.89 O2
Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2
@ -3691,7 +3666,7 @@ Hfo_w
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.952 Adjusted to redox equilibrium
pe = 11.951 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265
Volume (L) = 1.00583
@ -3718,19 +3693,18 @@ Hfo_w
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42
N(0) 4.139e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29
N(3) 1.473e-12
NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24
NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42
N(0) 4.165e-08
N2 2.082e-08 2.131e-08 -7.681 -7.671 0.010 29.29
N(3) 1.474e-12
NO2- 1.474e-12 1.111e-12 -11.831 -11.954 -0.123 25.24
N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.991e-02
Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09
NaOH 4.348e-18 4.449e-18 -17.362 -17.352 0.010 (0)
O(0) 1.035e-07
O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40
O(0) 1.032e-07
O2 5.162e-08 5.282e-08 -7.287 -7.277 0.010 30.40
Zn 3.752e-05
Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68
ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0)
@ -3866,9 +3840,8 @@ N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.993e-02
Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09
NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0)
O(0) 7.447e-08
O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40
O(0) 7.448e-08
O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40
Zn 2.762e-05
Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68
ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0)

2
phreeqc3-examples/ex8.sel
View File

@ -1,5 +1,5 @@
sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+
5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-08 1.3174e-11 3.1450e-10
5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.05616 9.9667e-08 1.3174e-11 3.1450e-10
6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10
7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09
8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09

35
phreeqc3-examples/ex9.out
View File

@ -9,6 +9,7 @@ Reading data base.
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
@ -214,7 +215,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 9.106e-20 9.128e-20 -19.041 -19.040 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -280,7 +280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.298e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 8.244e-16
Electrical balance (eq) = 8.209e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 208 (195 overall)
Total H = 1.110124e+02
@ -320,7 +320,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 1.010e-20 1.012e-20 -19.996 -19.995 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -381,7 +380,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.041e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 8.307e-16
Electrical balance (eq) = 8.134e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27
Total H = 1.110124e+02
@ -421,7 +420,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 5.838e-21 5.852e-21 -20.234 -20.233 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -482,7 +480,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.670e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 9.165e-16
Electrical balance (eq) = 9.043e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 67
Total H = 1.110124e+02
@ -522,7 +520,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 3.029e-21 3.036e-21 -20.519 -20.518 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -583,7 +580,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.641e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.899e-15
Electrical balance (eq) = 6.887e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26
Total H = 1.110124e+02
@ -623,7 +620,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 1.921e-21 1.926e-21 -20.716 -20.715 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -684,7 +680,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.533e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.912e-15
Electrical balance (eq) = 6.899e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110124e+02
@ -724,7 +720,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 1.426e-21 1.430e-21 -20.846 -20.845 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -785,7 +780,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.960e-06
Temperature (°C) = 25.00
Electrical balance (eq) = 6.927e-15
Electrical balance (eq) = 6.911e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24
Total H = 1.110124e+02
@ -825,7 +820,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 1.076e-21 1.079e-21 -20.968 -20.967 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -886,7 +880,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.244e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 6.924e-15
Electrical balance (eq) = 6.909e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110124e+02
@ -926,7 +920,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 8.626e-22 8.647e-22 -21.064 -21.063 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -987,7 +980,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.556e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 6.927e-15
Electrical balance (eq) = 6.909e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23
Total H = 1.110124e+02
@ -1027,7 +1020,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 6.933e-22 6.949e-22 -21.159 -21.158 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -1088,7 +1080,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.774e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.316e-14
Electrical balance (eq) = 5.315e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02
@ -1128,7 +1120,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 6.109e-22 6.124e-22 -21.214 -21.213 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -1189,7 +1180,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.946e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.627e-14
Electrical balance (eq) = 5.625e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02
@ -1229,7 +1220,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 5.589e-22 5.602e-22 -21.253 -21.252 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40
@ -1290,7 +1280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.091e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 5.669e-14
Electrical balance (eq) = 5.667e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20
Total H = 1.110124e+02
@ -1330,7 +1320,6 @@ H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61
Na 1.000e-02
Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38
NaOH 5.218e-22 5.230e-22 -21.283 -21.281 0.001 (0)
O(0) 5.465e-04
O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40

331
phreeqc3-examples/examples_pc/ex1.out
View File

@ -1,331 +0,0 @@
Input file: ..\examples\ex1
Output file: ex1.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 1.--Add uranium and speciate seawater.
SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
units ppm
pH 8.22
pe 8.451
density 1.023
temp 25.0
redox O(0)/O(-2)
Ca 412.3
Mg 1291.8
Na 10768.0
K 399.1
Fe 0.002
Mn 0.0002 pe
Si 4.28
Cl 19353.0
Alkalinity 141.682 as HCO3
S(6) 2712.0
N(5) 0.29 gfw 62.0
N(-3) 0.03 as NH4
U 3.3 ppb N(5)/N(-3)
O(0) 1.0 O2(g) -0.7
SOLUTION_MASTER_SPECIES
U U+4 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290
U(5) UO2+ 0.0 238.0290
U(6) UO2+2 0.0 238.0290
SOLUTION_SPECIES
U+4 = U+4
log_k 0.0
U+4 + 4 H2O = U(OH)4 + 4 H+
log_k -8.538
delta_h 24.760 kcal
U+4 + 5 H2O = U(OH)5- + 5 H+
log_k -13.147
delta_h 27.580 kcal
U+4 + 2 H2O = UO2+ + 4 H+ + e-
log_k -6.432
delta_h 31.130 kcal
U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
log_k -9.217
delta_h 34.430 kcal
UO2+2 + H2O = UO2OH+ + H+
log_k -5.782
delta_h 11.015 kcal
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
log_k -5.626
delta_h -36.04 kcal
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
log_k -15.641
delta_h -44.27 kcal
UO2+2 + CO3-2 = UO2CO3
log_k 10.064
delta_h 0.84 kcal
UO2+2 + 2CO3-2 = UO2(CO3)2-2
log_k 16.977
delta_h 3.48 kcal
UO2+2 + 3CO3-2 = UO2(CO3)3-4
log_k 21.397
delta_h -8.78 kcal
PHASES
Uraninite
UO2 + 4 H+ = U+4 + 2 H2O
log_k -3.490
delta_h -18.630 kcal
END
-----
TITLE
-----
Example 1.--Add uranium and speciate seawater.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 2.406e-003 2.406e-003
Ca 1.066e-002 1.066e-002
Cl 5.657e-001 5.657e-001
Fe 3.711e-008 3.711e-008
K 1.058e-002 1.058e-002
Mg 5.507e-002 5.507e-002
Mn 3.773e-009 3.773e-009
N(-3) 1.724e-006 1.724e-006
N(5) 4.847e-006 4.847e-006
Na 4.854e-001 4.854e-001
O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g)
S(6) 2.926e-002 2.926e-002
Si 7.382e-005 7.382e-005
U 1.437e-008 1.437e-008
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 53257
Density (g/cm3) = 1.02327
Volume (L) = 1.01473
Activity of water = 0.981
Ionic strength = 6.745e-001
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 2.257e-003
Total CO2 (mol/kg) = 2.257e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.936e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110149e+002
Total O = 5.563077e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6750 0.2766
O(-2)/O(0) 12.4062 0.7339
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07
C(4) 2.257e-003
HCO3- 1.238e-003 8.359e-004 -2.907 -3.078 -0.170 27.87
NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41
MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09
CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.34
CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77
CO2 9.887e-006 1.155e-005 -5.005 -4.937 0.067 30.26
UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0)
UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0)
MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0)
MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0)
UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0)
FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0)
FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0)
Ca 1.066e-002
Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.70
CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0)
CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
Cl 5.657e-001
Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79
MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01
MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0)
MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0)
FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0)
FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0)
FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0)
Fe(2) 6.437e-019
Fe+2 4.891e-019 1.121e-019 -18.311 -18.950 -0.640 -20.66
FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0)
FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0)
FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0)
FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0)
FeOH+ 8.697e-021 5.768e-021 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-024 7.989e-024 -23.165 -23.097 0.067 (0)
Fe(OH)3- 7.283e-026 4.830e-026 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0)
Fe(3) 3.711e-008
Fe(OH)3 2.771e-008 3.237e-008 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.114e-009 4.804e-009 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.286e-009 1.544e-009 -8.641 -8.811 -0.170 (0)
FeOH+2 1.481e-013 2.865e-014 -12.830 -13.543 -0.713 (0)
FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0)
FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0)
Fe+3 3.431e-019 2.727e-020 -18.465 -19.564 -1.100 (0)
Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0)
FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.360e-024 2.210e-026 -23.627 -25.656 -2.029 (0)
FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0)
Fe3(OH)4+5 1.054e-029 7.129e-033 -28.977 -32.147 -3.170 (0)
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067 28.61
K 1.058e-002
K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66
KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
Mg 5.507e-002
Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41
MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09
MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0)
Mn(2) 3.773e-009
Mn+2 2.127e-009 4.875e-010 -8.672 -9.312 -0.640 -15.99
MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01
MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0)
MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99
MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0)
MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0)
MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0)
MnOH+ 3.074e-012 2.039e-012 -11.512 -11.691 -0.178 (0)
Mn(OH)3- 5.020e-020 3.329e-020 -19.299 -19.478 -0.178 (0)
Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0)
Mn(3) 5.354e-026
Mn+3 5.354e-026 4.255e-027 -25.271 -26.371 -1.100 (0)
N(-3) 1.724e-006
NH4+ 1.610e-006 9.049e-007 -5.793 -6.043 -0.250 18.44
NH3 7.327e-008 8.558e-008 -7.135 -7.068 0.067 24.46
NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0)
N(5) 4.847e-006
NO3- 4.847e-006 2.845e-006 -5.314 -5.546 -0.232 30.32
Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0)
Na 4.854e-001
Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58
NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41
NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77
NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0)
O(0) 4.377e-004
O2 2.188e-004 2.556e-004 -3.660 -3.592 0.067 30.40
S(6) 2.926e-002
SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99
MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0)
HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96
MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99
CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0)
Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0)
FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0)
FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0)
FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0)
Si 7.382e-005
H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0)
U(4) 1.830e-021
U(OH)5- 1.830e-021 1.367e-021 -20.738 -20.864 -0.127 (0)
U(OH)4 2.922e-025 3.413e-025 -24.534 -24.467 0.067 (0)
U+4 0.000e+000 0.000e+000 -46.746 -48.775 -2.029 (0)
U(5) 2.871e-018
UO2+ 2.871e-018 2.144e-018 -17.542 -17.669 -0.127 (0)
U(6) 1.437e-008
UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0)
UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0)
UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0)
UO2OH+ 5.991e-014 4.474e-014 -13.222 -13.349 -0.127 (0)
UO2+2 5.350e-016 1.664e-016 -15.272 -15.779 -0.507 (0)
(UO2)2(OH)2+2 5.579e-021 1.736e-021 -20.253 -20.761 -0.507 (0)
(UO2)3(OH)5+ 1.610e-022 1.203e-022 -21.793 -21.920 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.92 -5.20 -4.28 CaSO4
Aragonite 0.53 -7.80 -8.34 CaCO3
Calcite 0.68 -7.80 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.48 -4.94 -1.46 CO2
Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O
NH3(g) -8.86 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
Pyrochroite -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.37 -14.50 -11.13 MnCO3
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.25 -24.14 -10.89 FeCO3
SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
Uraninite -12.42 -15.91 -3.49 UO2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.521 Seconds.
-------------------------------

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phreeqc3-examples/examples_pc/ex10.out
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phreeqc3-examples/examples_pc/ex10.sel
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reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront
1.0000e-005 -8.3356e+000 9.9996e-001 4.1861e-005 9.9906e-001 9.4386e-004 1.0000e-010 1.0000e-010 6.5385e-006 2.7372e-010
2.0000e-005 -8.3352e+000 9.9992e-001 8.3830e-005 9.9811e-001 1.8871e-003 1.0000e-010 1.0000e-010 1.3075e-005 1.0962e-009
3.0000e-005 -8.3348e+000 9.9987e-001 1.2591e-004 9.9717e-001 2.8296e-003 1.0000e-010 1.0000e-010 1.9609e-005 2.4693e-009
4.0000e-005 -8.3345e+000 9.9983e-001 1.6809e-004 9.9623e-001 3.7714e-003 1.0000e-010 1.0000e-010 2.6142e-005 4.3950e-009
5.0000e-005 -8.3341e+000 9.9979e-001 2.1039e-004 9.9529e-001 4.7126e-003 1.0000e-010 1.0000e-010 3.2672e-005 6.8752e-009
6.0000e-005 -8.3337e+000 9.9975e-001 2.5279e-004 9.9435e-001 5.6532e-003 1.0000e-010 1.0000e-010 3.9200e-005 9.9120e-009
7.0000e-005 -8.3333e+000 9.9970e-001 2.9531e-004 9.9341e-001 6.5930e-003 1.0000e-010 1.0000e-010 4.5726e-005 1.3507e-008
8.0000e-005 -8.3329e+000 9.9966e-001 3.3794e-004 9.9247e-001 7.5322e-003 1.0000e-010 1.0000e-010 5.2249e-005 1.7663e-008
9.0000e-005 -8.3325e+000 9.9962e-001 3.8068e-004 9.9153e-001 8.4707e-003 1.0000e-010 1.0000e-010 5.8771e-005 2.2381e-008
1.0000e-004 -8.3322e+000 9.9958e-001 4.2353e-004 9.9059e-001 9.4086e-003 1.0000e-010 1.0000e-010 6.5291e-005 2.7664e-008
1.1000e-004 -8.3318e+000 9.9953e-001 4.6649e-004 9.8965e-001 1.0346e-002 1.0000e-010 1.0000e-010 7.1808e-005 3.3513e-008
1.2000e-004 -8.3314e+000 9.9949e-001 5.0956e-004 9.8872e-001 1.1282e-002 1.0000e-010 1.0000e-010 7.8323e-005 3.9931e-008
1.3000e-004 -8.3310e+000 9.9945e-001 5.5275e-004 9.8778e-001 1.2218e-002 1.0000e-010 1.0000e-010 8.4837e-005 4.6920e-008
1.4000e-004 -8.3306e+000 9.9940e-001 5.9605e-004 9.8685e-001 1.3153e-002 1.0000e-010 1.0000e-010 9.1348e-005 5.4481e-008
1.5000e-004 -8.3302e+000 9.9936e-001 6.3947e-004 9.8591e-001 1.4088e-002 1.0000e-010 1.0000e-010 9.7857e-005 6.2616e-008
1.6000e-004 -8.3299e+000 9.9932e-001 6.8300e-004 9.8498e-001 1.5022e-002 1.0000e-010 1.0000e-010 1.0436e-004 7.1329e-008
1.7000e-004 -8.3295e+000 9.9927e-001 7.2664e-004 9.8405e-001 1.5955e-002 1.0000e-010 1.0000e-010 1.1087e-004 8.0621e-008
1.8000e-004 -8.3291e+000 9.9923e-001 7.7041e-004 9.8311e-001 1.6887e-002 1.0000e-010 1.0000e-010 1.1737e-004 9.0493e-008
1.9000e-004 -8.3287e+000 9.9919e-001 8.1428e-004 9.8218e-001 1.7819e-002 1.0000e-010 1.0000e-010 1.2387e-004 1.0095e-007
2.0000e-004 -8.3283e+000 9.9914e-001 8.5828e-004 9.8125e-001 1.8750e-002 1.0000e-010 1.0000e-010 1.3037e-004 1.1199e-007
2.1000e-004 -8.3279e+000 9.9910e-001 9.0239e-004 9.8032e-001 1.9681e-002 1.0000e-010 1.0000e-010 1.3687e-004 1.2362e-007
2.2000e-004 -8.3275e+000 9.9905e-001 9.4662e-004 9.7939e-001 2.0611e-002 1.0000e-010 1.0000e-010 1.4336e-004 1.3584e-007
2.3000e-004 -8.3272e+000 9.9901e-001 9.9096e-004 9.7846e-001 2.1540e-002 1.0000e-010 1.0000e-010 1.4985e-004 1.4865e-007
2.4000e-004 -8.3268e+000 9.9896e-001 1.0354e-003 9.7753e-001 2.2468e-002 1.0000e-010 1.0000e-010 1.5634e-004 1.6205e-007
2.5000e-004 -8.3264e+000 9.9892e-001 1.0800e-003 9.7660e-001 2.3396e-002 1.0000e-010 1.0000e-010 1.6283e-004 1.7605e-007
2.6000e-004 -8.3260e+000 9.9888e-001 1.1247e-003 9.7568e-001 2.4323e-002 1.0000e-010 1.0000e-010 1.6932e-004 1.9065e-007
2.7000e-004 -8.3256e+000 9.9883e-001 1.1695e-003 9.7475e-001 2.5250e-002 1.0000e-010 1.0000e-010 1.7580e-004 2.0585e-007
2.8000e-004 -8.3252e+000 9.9879e-001 1.2145e-003 9.7382e-001 2.6176e-002 1.0000e-010 1.0000e-010 1.8228e-004 2.2165e-007
2.9000e-004 -8.3248e+000 9.9874e-001 1.2596e-003 9.7290e-001 2.7101e-002 1.0000e-010 1.0000e-010 1.8876e-004 2.3805e-007
3.0000e-004 -8.3245e+000 9.9870e-001 1.3047e-003 9.7197e-001 2.8025e-002 1.0000e-010 1.0000e-010 1.9524e-004 2.5507e-007
3.1000e-004 -8.3241e+000 9.9865e-001 1.3501e-003 9.7105e-001 2.8949e-002 1.0000e-010 1.0000e-010 2.0171e-004 2.7269e-007
3.2000e-004 -8.3237e+000 9.9860e-001 1.3955e-003 9.7013e-001 2.9872e-002 1.0000e-010 1.0000e-010 2.0819e-004 2.9093e-007
3.3000e-004 -8.3233e+000 9.9856e-001 1.4410e-003 9.6921e-001 3.0795e-002 1.0000e-010 1.0000e-010 2.1466e-004 3.0977e-007
3.4000e-004 -8.3229e+000 9.9851e-001 1.4867e-003 9.6828e-001 3.1717e-002 1.0000e-010 1.0000e-010 2.2112e-004 3.2924e-007
3.5000e-004 -8.3225e+000 9.9847e-001 1.5325e-003 9.6736e-001 3.2638e-002 1.0000e-010 1.0000e-010 2.2759e-004 3.4932e-007
3.6000e-004 -8.3221e+000 9.9842e-001 1.5785e-003 9.6644e-001 3.3558e-002 1.0000e-010 1.0000e-010 2.3406e-004 3.7003e-007
3.7000e-004 -8.3218e+000 9.9838e-001 1.6245e-003 9.6552e-001 3.4478e-002 1.0000e-010 1.0000e-010 2.4052e-004 3.9136e-007
3.8000e-004 -8.3214e+000 9.9833e-001 1.6707e-003 9.6460e-001 3.5397e-002 1.0000e-010 1.0000e-010 2.4698e-004 4.1331e-007
3.9000e-004 -8.3210e+000 9.9828e-001 1.7170e-003 9.6368e-001 3.6316e-002 1.0000e-010 1.0000e-010 2.5344e-004 4.3590e-007
4.0000e-004 -8.3206e+000 9.9824e-001 1.7634e-003 9.6277e-001 3.7234e-002 1.0000e-010 1.0000e-010 2.5989e-004 4.5911e-007
4.1000e-004 -8.3202e+000 9.9819e-001 1.8100e-003 9.6185e-001 3.8151e-002 1.0000e-010 1.0000e-010 2.6634e-004 4.8296e-007
4.2000e-004 -8.3198e+000 9.9814e-001 1.8567e-003 9.6093e-001 3.9067e-002 1.0000e-010 1.0000e-010 2.7280e-004 5.0744e-007
4.3000e-004 -8.3194e+000 9.9810e-001 1.9035e-003 9.6002e-001 3.9983e-002 1.0000e-010 1.0000e-010 2.7924e-004 5.3256e-007
4.4000e-004 -8.3191e+000 9.9805e-001 1.9505e-003 9.5910e-001 4.0898e-002 1.0000e-010 1.0000e-010 2.8569e-004 5.5832e-007
4.5000e-004 -8.3187e+000 9.9800e-001 1.9975e-003 9.5819e-001 4.1813e-002 1.0000e-010 1.0000e-010 2.9214e-004 5.8473e-007
4.6000e-004 -8.3183e+000 9.9796e-001 2.0448e-003 9.5727e-001 4.2727e-002 1.0000e-010 1.0000e-010 2.9858e-004 6.1177e-007
4.7000e-004 -8.3179e+000 9.9791e-001 2.0921e-003 9.5636e-001 4.3640e-002 1.0000e-010 1.0000e-010 3.0502e-004 6.3947e-007
4.8000e-004 -8.3175e+000 9.9786e-001 2.1396e-003 9.5545e-001 4.4552e-002 1.0000e-010 1.0000e-010 3.1146e-004 6.6782e-007
4.9000e-004 -8.3171e+000 9.9781e-001 2.1872e-003 9.5454e-001 4.5464e-002 1.0000e-010 1.0000e-010 3.1790e-004 6.9682e-007
5.0000e-004 -8.3167e+000 9.9777e-001 2.2349e-003 9.5362e-001 4.6375e-002 1.0000e-010 1.0000e-010 3.2433e-004 7.2648e-007
5.1000e-004 -8.3164e+000 9.9772e-001 2.2828e-003 9.5271e-001 4.7286e-002 1.0000e-010 1.0000e-010 3.3076e-004 7.5679e-007
5.2000e-004 -8.3160e+000 9.9767e-001 2.3308e-003 9.5180e-001 4.8196e-002 1.0000e-010 1.0000e-010 3.3719e-004 7.8776e-007
5.3000e-004 -8.3156e+000 9.9762e-001 2.3790e-003 9.5090e-001 4.9105e-002 1.0000e-010 1.0000e-010 3.4362e-004 8.1940e-007
5.4000e-004 -8.3152e+000 9.9757e-001 2.4272e-003 9.4999e-001 5.0013e-002 1.0000e-010 1.0000e-010 3.5004e-004 8.5171e-007
5.5000e-004 -8.3148e+000 9.9752e-001 2.4756e-003 9.4908e-001 5.0921e-002 1.0000e-010 1.0000e-010 3.5647e-004 8.8468e-007
5.6000e-004 -8.3144e+000 9.9748e-001 2.5242e-003 9.4817e-001 5.1828e-002 1.0000e-010 1.0000e-010 3.6289e-004 9.1832e-007
5.7000e-004 -8.3140e+000 9.9743e-001 2.5729e-003 9.4727e-001 5.2735e-002 1.0000e-010 1.0000e-010 3.6931e-004 9.5264e-007
5.8000e-004 -8.3136e+000 9.9738e-001 2.6217e-003 9.4636e-001 5.3641e-002 1.0000e-010 1.0000e-010 3.7572e-004 9.8763e-007
5.9000e-004 -8.3133e+000 9.9733e-001 2.6707e-003 9.4545e-001 5.4546e-002 1.0000e-010 1.0000e-010 3.8214e-004 1.0233e-006
6.0000e-004 -8.3129e+000 9.9728e-001 2.7198e-003 9.4455e-001 5.5450e-002 1.0000e-010 1.0000e-010 3.8855e-004 1.0597e-006
6.1000e-004 -8.3125e+000 9.9723e-001 2.7690e-003 9.4365e-001 5.6354e-002 1.0000e-010 1.0000e-010 3.9496e-004 1.0967e-006
6.2000e-004 -8.3121e+000 9.9718e-001 2.8184e-003 9.4274e-001 5.7257e-002 1.0000e-010 1.0000e-010 4.0137e-004 1.1344e-006
6.3000e-004 -8.3117e+000 9.9713e-001 2.8680e-003 9.4184e-001 5.8160e-002 1.0000e-010 1.0000e-010 4.0778e-004 1.1728e-006
6.4000e-004 -8.3113e+000 9.9708e-001 2.9176e-003 9.4094e-001 5.9062e-002 1.0000e-010 1.0000e-010 4.1418e-004 1.2120e-006
6.5000e-004 -8.3109e+000 9.9703e-001 2.9674e-003 9.4004e-001 5.9963e-002 1.0000e-010 1.0000e-010 4.2058e-004 1.2518e-006
6.6000e-004 -8.3105e+000 9.9698e-001 3.0174e-003 9.3914e-001 6.0863e-002 1.0000e-010 1.0000e-010 4.2698e-004 1.2923e-006
6.7000e-004 -8.3102e+000 9.9693e-001 3.0675e-003 9.3824e-001 6.1763e-002 1.0000e-010 1.0000e-010 4.3338e-004 1.3335e-006
6.8000e-004 -8.3098e+000 9.9688e-001 3.1178e-003 9.3734e-001 6.2662e-002 1.0000e-010 1.0000e-010 4.3977e-004 1.3754e-006
6.9000e-004 -8.3094e+000 9.9683e-001 3.1681e-003 9.3644e-001 6.3561e-002 1.0000e-010 1.0000e-010 4.4617e-004 1.4180e-006
7.0000e-004 -8.3090e+000 9.9678e-001 3.2187e-003 9.3554e-001 6.4459e-002 1.0000e-010 1.0000e-010 4.5256e-004 1.4613e-006
7.1000e-004 -8.3086e+000 9.9673e-001 3.2694e-003 9.3464e-001 6.5356e-002 1.0000e-010 1.0000e-010 4.5895e-004 1.5054e-006
7.2000e-004 -8.3082e+000 9.9668e-001 3.3202e-003 9.3375e-001 6.6253e-002 1.0000e-010 1.0000e-010 4.6533e-004 1.5501e-006
7.3000e-004 -8.3078e+000 9.9663e-001 3.3712e-003 9.3285e-001 6.7148e-002 1.0000e-010 1.0000e-010 4.7172e-004 1.5956e-006
7.4000e-004 -8.3074e+000 9.9658e-001 3.4223e-003 9.3196e-001 6.8044e-002 1.0000e-010 1.0000e-010 4.7810e-004 1.6418e-006
7.5000e-004 -8.3071e+000 9.9653e-001 3.4736e-003 9.3106e-001 6.8938e-002 1.0000e-010 1.0000e-010 4.8448e-004 1.6887e-006
7.6000e-004 -8.3067e+000 9.9647e-001 3.5250e-003 9.3017e-001 6.9832e-002 1.0000e-010 1.0000e-010 4.9086e-004 1.7364e-006
7.7000e-004 -8.3063e+000 9.9642e-001 3.5766e-003 9.2927e-001 7.0725e-002 1.0000e-010 1.0000e-010 4.9723e-004 1.7848e-006
7.8000e-004 -8.3059e+000 9.9637e-001 3.6283e-003 9.2838e-001 7.1618e-002 1.0000e-010 1.0000e-010 5.0360e-004 1.8339e-006
7.9000e-004 -8.3055e+000 9.9632e-001 3.6802e-003 9.2749e-001 7.2510e-002 1.0000e-010 1.0000e-010 5.0997e-004 1.8838e-006
8.0000e-004 -8.3051e+000 9.9627e-001 3.7323e-003 9.2660e-001 7.3401e-002 1.0000e-010 1.0000e-010 5.1634e-004 1.9344e-006
8.1000e-004 -8.3047e+000 9.9622e-001 3.7845e-003 9.2571e-001 7.4291e-002 1.0000e-010 1.0000e-010 5.2271e-004 1.9857e-006
8.2000e-004 -8.3043e+000 9.9616e-001 3.8368e-003 9.2482e-001 7.5181e-002 1.0000e-010 1.0000e-010 5.2907e-004 2.0378e-006
8.3000e-004 -8.3039e+000 9.9611e-001 3.8893e-003 9.2393e-001 7.6070e-002 1.0000e-010 1.0000e-010 5.3544e-004 2.0906e-006
8.4000e-004 -8.3036e+000 9.9606e-001 3.9420e-003 9.2304e-001 7.6959e-002 1.0000e-010 1.0000e-010 5.4180e-004 2.1442e-006
8.5000e-004 -8.3032e+000 9.9601e-001 3.9948e-003 9.2215e-001 7.7847e-002 1.0000e-010 1.0000e-010 5.4815e-004 2.1986e-006
8.6000e-004 -8.3028e+000 9.9595e-001 4.0478e-003 9.2127e-001 7.8734e-002 1.0000e-010 1.0000e-010 5.5451e-004 2.2537e-006
8.7000e-004 -8.3024e+000 9.9590e-001 4.1009e-003 9.2038e-001 7.9621e-002 1.0000e-010 1.0000e-010 5.6086e-004 2.3095e-006
8.8000e-004 -8.3020e+000 9.9585e-001 4.1542e-003 9.1949e-001 8.0506e-002 1.0000e-010 1.0000e-010 5.6721e-004 2.3662e-006
8.9000e-004 -8.3016e+000 9.9579e-001 4.2077e-003 9.1861e-001 8.1392e-002 1.0000e-010 1.0000e-010 5.7356e-004 2.4236e-006
9.0000e-004 -8.3012e+000 9.9574e-001 4.2613e-003 9.1772e-001 8.2276e-002 1.0000e-010 1.0000e-010 5.7991e-004 2.4818e-006
9.1000e-004 -8.3008e+000 9.9568e-001 4.3151e-003 9.1684e-001 8.3160e-002 1.0000e-010 1.0000e-010 5.8625e-004 2.5407e-006
9.2000e-004 -8.3004e+000 9.9563e-001 4.3690e-003 9.1596e-001 8.4043e-002 1.0000e-010 1.0000e-010 5.9260e-004 2.6004e-006
9.3000e-004 -8.3001e+000 9.9558e-001 4.4231e-003 9.1507e-001 8.4926e-002 1.0000e-010 1.0000e-010 5.9894e-004 2.6610e-006
9.4000e-004 -8.2997e+000 9.9552e-001 4.4774e-003 9.1419e-001 8.5808e-002 1.0000e-010 1.0000e-010 6.0527e-004 2.7223e-006
9.5000e-004 -8.2993e+000 9.9547e-001 4.5319e-003 9.1331e-001 8.6689e-002 1.0000e-010 1.0000e-010 6.1161e-004 2.7843e-006
9.6000e-004 -8.2989e+000 9.9541e-001 4.5865e-003 9.1243e-001 8.7570e-002 1.0000e-010 1.0000e-010 6.1794e-004 2.8472e-006
9.7000e-004 -8.2985e+000 9.9536e-001 4.6412e-003 9.1155e-001 8.8449e-002 1.0000e-010 1.0000e-010 6.2427e-004 2.9109e-006
9.8000e-004 -8.2981e+000 9.9530e-001 4.6962e-003 9.1067e-001 8.9329e-002 1.0000e-010 1.0000e-010 6.3060e-004 2.9754e-006
9.9000e-004 -8.2977e+000 9.9525e-001 4.7513e-003 9.0979e-001 9.0207e-002 1.0000e-010 1.0000e-010 6.3693e-004 3.0407e-006
1.0000e-003 -8.2974e+000 9.9426e-001 5.7398e-003 9.0897e-001 9.1032e-002 6.4587e-004 7.0992e-007 6.4287e-004 3.7113e-006
1.0100e-003 -8.2974e+000 9.7912e-001 2.0883e-002 9.0897e-001 9.1032e-002 6.4421e-004 1.2376e-005 6.4287e-004 1.3711e-005
1.0200e-003 -8.2974e+000 9.6443e-001 3.5571e-002 9.0897e-001 9.1032e-002 6.4254e-004 2.4042e-005 6.4287e-004 2.3711e-005
1.0300e-003 -8.2974e+000 9.5017e-001 4.9826e-002 9.0897e-001 9.1032e-002 6.4087e-004 3.5709e-005 6.4287e-004 3.3711e-005
1.0400e-003 -8.2974e+000 9.3633e-001 6.3665e-002 9.0897e-001 9.1032e-002 6.3921e-004 4.7375e-005 6.4287e-004 4.3711e-005
1.0500e-003 -8.2974e+000 9.2289e-001 7.7107e-002 9.0897e-001 9.1032e-002 6.3754e-004 5.9041e-005 6.4287e-004 5.3711e-005
1.0600e-003 -8.2974e+000 9.0983e-001 9.0168e-002 9.0897e-001 9.1032e-002 6.3587e-004 7.0707e-005 6.4287e-004 6.3711e-005
1.0700e-003 -8.2974e+000 8.9713e-001 1.0287e-001 9.0897e-001 9.1032e-002 6.3421e-004 8.2373e-005 6.4287e-004 7.3711e-005
1.0800e-003 -8.2974e+000 8.8479e-001 1.1521e-001 9.0897e-001 9.1032e-002 6.3254e-004 9.4040e-005 6.4287e-004 8.3711e-005
1.0900e-003 -8.2974e+000 8.7278e-001 1.2722e-001 9.0897e-001 9.1032e-002 6.3088e-004 1.0571e-004 6.4287e-004 9.3711e-005
1.1000e-003 -8.2974e+000 8.6109e-001 1.3891e-001 9.0897e-001 9.1032e-002 6.2921e-004 1.1737e-004 6.4287e-004 1.0371e-004
1.1100e-003 -8.2974e+000 8.4970e-001 1.5030e-001 9.0897e-001 9.1032e-002 6.2754e-004 1.2904e-004 6.4287e-004 1.1371e-004
1.1200e-003 -8.2974e+000 8.3862e-001 1.6138e-001 9.0897e-001 9.1032e-002 6.2588e-004 1.4070e-004 6.4287e-004 1.2371e-004
1.1300e-003 -8.2974e+000 8.2782e-001 1.7218e-001 9.0897e-001 9.1032e-002 6.2421e-004 1.5237e-004 6.4287e-004 1.3371e-004
1.1400e-003 -8.2974e+000 8.1730e-001 1.8270e-001 9.0897e-001 9.1032e-002 6.2254e-004 1.6404e-004 6.4287e-004 1.4371e-004
1.1500e-003 -8.2974e+000 8.0704e-001 1.9296e-001 9.0897e-001 9.1032e-002 6.2088e-004 1.7570e-004 6.4287e-004 1.5371e-004
1.1600e-003 -8.2974e+000 7.9703e-001 2.0297e-001 9.0897e-001 9.1032e-002 6.1921e-004 1.8737e-004 6.4287e-004 1.6371e-004
1.1700e-003 -8.2974e+000 7.8727e-001 2.1273e-001 9.0897e-001 9.1032e-002 6.1755e-004 1.9904e-004 6.4287e-004 1.7371e-004
1.1800e-003 -8.2974e+000 7.7775e-001 2.2225e-001 9.0897e-001 9.1032e-002 6.1588e-004 2.1070e-004 6.4287e-004 1.8371e-004
1.1900e-003 -8.2974e+000 7.6845e-001 2.3155e-001 9.0897e-001 9.1032e-002 6.1421e-004 2.2237e-004 6.4287e-004 1.9371e-004
1.2000e-003 -8.2974e+000 7.5937e-001 2.4063e-001 9.0897e-001 9.1032e-002 6.1255e-004 2.3403e-004 6.4287e-004 2.0371e-004
1.2100e-003 -8.2974e+000 7.5051e-001 2.4949e-001 9.0897e-001 9.1032e-002 6.1088e-004 2.4570e-004 6.4287e-004 2.1371e-004
1.2200e-003 -8.2974e+000 7.4185e-001 2.5815e-001 9.0897e-001 9.1032e-002 6.0922e-004 2.5737e-004 6.4287e-004 2.2371e-004
1.2300e-003 -8.2974e+000 7.3338e-001 2.6662e-001 9.0897e-001 9.1032e-002 6.0755e-004 2.6903e-004 6.4287e-004 2.3371e-004
1.2400e-003 -8.2974e+000 7.2511e-001 2.7489e-001 9.0897e-001 9.1032e-002 6.0588e-004 2.8070e-004 6.4287e-004 2.4371e-004
1.2500e-003 -8.2974e+000 7.1702e-001 2.8298e-001 9.0897e-001 9.1032e-002 6.0422e-004 2.9236e-004 6.4287e-004 2.5371e-004
1.2600e-003 -8.2974e+000 7.0911e-001 2.9089e-001 9.0897e-001 9.1032e-002 6.0255e-004 3.0403e-004 6.4287e-004 2.6371e-004
1.2700e-003 -8.2974e+000 7.0138e-001 2.9862e-001 9.0897e-001 9.1032e-002 6.0088e-004 3.1570e-004 6.4287e-004 2.7371e-004
1.2800e-003 -8.2974e+000 6.9381e-001 3.0619e-001 9.0897e-001 9.1032e-002 5.9922e-004 3.2736e-004 6.4287e-004 2.8371e-004
1.2900e-003 -8.2974e+000 6.8640e-001 3.1360e-001 9.0897e-001 9.1032e-002 5.9755e-004 3.3903e-004 6.4287e-004 2.9371e-004
1.3000e-003 -8.2974e+000 6.7915e-001 3.2085e-001 9.0897e-001 9.1032e-002 5.9589e-004 3.5070e-004 6.4287e-004 3.0371e-004
1.3100e-003 -8.2974e+000 6.7205e-001 3.2795e-001 9.0897e-001 9.1032e-002 5.9422e-004 3.6236e-004 6.4287e-004 3.1371e-004
1.3200e-003 -8.2974e+000 6.6510e-001 3.3490e-001 9.0897e-001 9.1032e-002 5.9255e-004 3.7403e-004 6.4287e-004 3.2371e-004
1.3300e-003 -8.2974e+000 6.5829e-001 3.4171e-001 9.0897e-001 9.1032e-002 5.9089e-004 3.8569e-004 6.4287e-004 3.3371e-004
1.3400e-003 -8.2974e+000 6.5161e-001 3.4839e-001 9.0897e-001 9.1032e-002 5.8922e-004 3.9736e-004 6.4287e-004 3.4371e-004
1.3500e-003 -8.2974e+000 6.4508e-001 3.5492e-001 9.0897e-001 9.1032e-002 5.8755e-004 4.0903e-004 6.4287e-004 3.5371e-004
1.3600e-003 -8.2974e+000 6.3867e-001 3.6133e-001 9.0897e-001 9.1032e-002 5.8589e-004 4.2069e-004 6.4287e-004 3.6371e-004
1.3700e-003 -8.2974e+000 6.3238e-001 3.6762e-001 9.0897e-001 9.1032e-002 5.8422e-004 4.3236e-004 6.4287e-004 3.7371e-004
1.3800e-003 -8.2974e+000 6.2622e-001 3.7378e-001 9.0897e-001 9.1032e-002 5.8256e-004 4.4403e-004 6.4287e-004 3.8371e-004
1.3900e-003 -8.2974e+000 6.2018e-001 3.7982e-001 9.0897e-001 9.1032e-002 5.8089e-004 4.5569e-004 6.4287e-004 3.9371e-004
1.4000e-003 -8.2974e+000 6.1426e-001 3.8574e-001 9.0897e-001 9.1032e-002 5.7922e-004 4.6736e-004 6.4287e-004 4.0371e-004
1.4100e-003 -8.2974e+000 6.0844e-001 3.9156e-001 9.0897e-001 9.1032e-002 5.7756e-004 4.7902e-004 6.4287e-004 4.1371e-004
1.4200e-003 -8.2974e+000 6.0274e-001 3.9726e-001 9.0897e-001 9.1032e-002 5.7589e-004 4.9069e-004 6.4287e-004 4.2371e-004
1.4300e-003 -8.2974e+000 5.9714e-001 4.0286e-001 9.0897e-001 9.1032e-002 5.7422e-004 5.0236e-004 6.4287e-004 4.3371e-004
1.4400e-003 -8.2974e+000 5.9164e-001 4.0836e-001 9.0897e-001 9.1032e-002 5.7256e-004 5.1402e-004 6.4287e-004 4.4371e-004
1.4500e-003 -8.2974e+000 5.8625e-001 4.1375e-001 9.0897e-001 9.1032e-002 5.7089e-004 5.2569e-004 6.4287e-004 4.5371e-004
1.4600e-003 -8.2974e+000 5.8095e-001 4.1905e-001 9.0897e-001 9.1032e-002 5.6923e-004 5.3736e-004 6.4287e-004 4.6371e-004
1.4700e-003 -8.2974e+000 5.7575e-001 4.2425e-001 9.0897e-001 9.1032e-002 5.6756e-004 5.4902e-004 6.4287e-004 4.7371e-004
1.4800e-003 -8.2974e+000 5.7064e-001 4.2936e-001 9.0897e-001 9.1032e-002 5.6589e-004 5.6069e-004 6.4287e-004 4.8371e-004
1.4900e-003 -8.2974e+000 5.6562e-001 4.3438e-001 9.0897e-001 9.1032e-002 5.6423e-004 5.7235e-004 6.4287e-004 4.9371e-004
1.5000e-003 -8.2974e+000 5.6068e-001 4.3932e-001 9.0897e-001 9.1032e-002 5.6256e-004 5.8402e-004 6.4287e-004 5.0371e-004
1.5100e-003 -8.2974e+000 5.5584e-001 4.4416e-001 9.0897e-001 9.1032e-002 5.6090e-004 5.9569e-004 6.4287e-004 5.1371e-004
1.5200e-003 -8.2974e+000 5.5107e-001 4.4893e-001 9.0897e-001 9.1032e-002 5.5923e-004 6.0735e-004 6.4287e-004 5.2371e-004
1.5300e-003 -8.2974e+000 5.4639e-001 4.5361e-001 9.0897e-001 9.1032e-002 5.5756e-004 6.1902e-004 6.4287e-004 5.3371e-004
1.5400e-003 -8.2974e+000 5.4178e-001 4.5822e-001 9.0897e-001 9.1032e-002 5.5590e-004 6.3068e-004 6.4287e-004 5.4371e-004
1.5500e-003 -8.2974e+000 5.3726e-001 4.6274e-001 9.0897e-001 9.1032e-002 5.5423e-004 6.4235e-004 6.4287e-004 5.5371e-004
1.5600e-003 -8.2974e+000 5.3280e-001 4.6720e-001 9.0897e-001 9.1032e-002 5.5256e-004 6.5402e-004 6.4287e-004 5.6371e-004
1.5700e-003 -8.2974e+000 5.2842e-001 4.7158e-001 9.0897e-001 9.1032e-002 5.5090e-004 6.6568e-004 6.4287e-004 5.7371e-004
1.5800e-003 -8.2974e+000 5.2412e-001 4.7588e-001 9.0897e-001 9.1032e-002 5.4923e-004 6.7735e-004 6.4287e-004 5.8371e-004
1.5900e-003 -8.2974e+000 5.1988e-001 4.8012e-001 9.0897e-001 9.1032e-002 5.4757e-004 6.8902e-004 6.4287e-004 5.9371e-004
1.6000e-003 -8.2974e+000 5.1571e-001 4.8429e-001 9.0897e-001 9.1032e-002 5.4590e-004 7.0068e-004 6.4287e-004 6.0371e-004
1.6100e-003 -8.2974e+000 5.1160e-001 4.8840e-001 9.0897e-001 9.1032e-002 5.4423e-004 7.1235e-004 6.4287e-004 6.1371e-004
1.6200e-003 -8.2974e+000 5.0756e-001 4.9244e-001 9.0897e-001 9.1032e-002 5.4257e-004 7.2401e-004 6.4287e-004 6.2371e-004
1.6300e-003 -8.2974e+000 5.0359e-001 4.9641e-001 9.0897e-001 9.1032e-002 5.4090e-004 7.3568e-004 6.4287e-004 6.3371e-004
1.6400e-003 -8.2974e+000 4.9967e-001 5.0033e-001 9.0897e-001 9.1032e-002 5.3923e-004 7.4735e-004 6.4287e-004 6.4371e-004
1.6500e-003 -8.2974e+000 4.9582e-001 5.0418e-001 9.0897e-001 9.1032e-002 5.3757e-004 7.5901e-004 6.4287e-004 6.5371e-004
1.6600e-003 -8.2974e+000 4.9202e-001 5.0798e-001 9.0897e-001 9.1032e-002 5.3590e-004 7.7068e-004 6.4287e-004 6.6371e-004
1.6700e-003 -8.2974e+000 4.8829e-001 5.1171e-001 9.0897e-001 9.1032e-002 5.3424e-004 7.8235e-004 6.4287e-004 6.7371e-004
1.6800e-003 -8.2974e+000 4.8461e-001 5.1539e-001 9.0897e-001 9.1032e-002 5.3257e-004 7.9401e-004 6.4287e-004 6.8371e-004
1.6900e-003 -8.2974e+000 4.8098e-001 5.1902e-001 9.0897e-001 9.1032e-002 5.3090e-004 8.0568e-004 6.4287e-004 6.9371e-004
1.7000e-003 -8.2974e+000 4.7741e-001 5.2259e-001 9.0897e-001 9.1032e-002 5.2924e-004 8.1734e-004 6.4287e-004 7.0371e-004
1.7100e-003 -8.2974e+000 4.7389e-001 5.2611e-001 9.0897e-001 9.1032e-002 5.2757e-004 8.2901e-004 6.4287e-004 7.1371e-004
1.7200e-003 -8.2974e+000 4.7042e-001 5.2958e-001 9.0897e-001 9.1032e-002 5.2591e-004 8.4068e-004 6.4287e-004 7.2371e-004
1.7300e-003 -8.2974e+000 4.6700e-001 5.3300e-001 9.0897e-001 9.1032e-002 5.2424e-004 8.5234e-004 6.4287e-004 7.3371e-004
1.7400e-003 -8.2974e+000 4.6364e-001 5.3636e-001 9.0897e-001 9.1032e-002 5.2257e-004 8.6401e-004 6.4287e-004 7.4371e-004
1.7500e-003 -8.2974e+000 4.6032e-001 5.3968e-001 9.0897e-001 9.1032e-002 5.2091e-004 8.7568e-004 6.4287e-004 7.5371e-004
1.7600e-003 -8.2974e+000 4.5704e-001 5.4296e-001 9.0897e-001 9.1032e-002 5.1924e-004 8.8734e-004 6.4287e-004 7.6371e-004
1.7700e-003 -8.2974e+000 4.5382e-001 5.4618e-001 9.0897e-001 9.1032e-002 5.1757e-004 8.9901e-004 6.4287e-004 7.7371e-004
1.7800e-003 -8.2974e+000 4.5064e-001 5.4936e-001 9.0897e-001 9.1032e-002 5.1591e-004 9.1067e-004 6.4287e-004 7.8371e-004
1.7900e-003 -8.2974e+000 4.4750e-001 5.5250e-001 9.0897e-001 9.1032e-002 5.1424e-004 9.2234e-004 6.4287e-004 7.9371e-004
1.8000e-003 -8.2974e+000 4.4441e-001 5.5559e-001 9.0897e-001 9.1032e-002 5.1258e-004 9.3401e-004 6.4287e-004 8.0371e-004
1.8100e-003 -8.2974e+000 4.4136e-001 5.5864e-001 9.0897e-001 9.1032e-002 5.1091e-004 9.4567e-004 6.4287e-004 8.1371e-004
1.8200e-003 -8.2974e+000 4.3835e-001 5.6165e-001 9.0897e-001 9.1032e-002 5.0924e-004 9.5734e-004 6.4287e-004 8.2371e-004
1.8300e-003 -8.2974e+000 4.3538e-001 5.6462e-001 9.0897e-001 9.1032e-002 5.0758e-004 9.6900e-004 6.4287e-004 8.3371e-004
1.8400e-003 -8.2974e+000 4.3245e-001 5.6755e-001 9.0897e-001 9.1032e-002 5.0591e-004 9.8067e-004 6.4287e-004 8.4371e-004
1.8500e-003 -8.2974e+000 4.2956e-001 5.7044e-001 9.0897e-001 9.1032e-002 5.0424e-004 9.9234e-004 6.4287e-004 8.5371e-004
1.8600e-003 -8.2974e+000 4.2671e-001 5.7329e-001 9.0897e-001 9.1032e-002 5.0258e-004 1.0040e-003 6.4287e-004 8.6371e-004
1.8700e-003 -8.2974e+000 4.2389e-001 5.7611e-001 9.0897e-001 9.1032e-002 5.0091e-004 1.0157e-003 6.4287e-004 8.7371e-004
1.8800e-003 -8.2974e+000 4.2112e-001 5.7888e-001 9.0897e-001 9.1032e-002 4.9925e-004 1.0273e-003 6.4287e-004 8.8371e-004
1.8900e-003 -8.2974e+000 4.1838e-001 5.8162e-001 9.0897e-001 9.1032e-002 4.9758e-004 1.0390e-003 6.4287e-004 8.9371e-004
1.9000e-003 -8.2974e+000 4.1567e-001 5.8433e-001 9.0897e-001 9.1032e-002 4.9591e-004 1.0507e-003 6.4287e-004 9.0371e-004
1.9100e-003 -8.2974e+000 4.1300e-001 5.8700e-001 9.0897e-001 9.1032e-002 4.9425e-004 1.0623e-003 6.4287e-004 9.1371e-004
1.9200e-003 -8.2974e+000 4.1037e-001 5.8963e-001 9.0897e-001 9.1032e-002 4.9258e-004 1.0740e-003 6.4287e-004 9.2371e-004
1.9300e-003 -8.2974e+000 4.0776e-001 5.9224e-001 9.0897e-001 9.1032e-002 4.9091e-004 1.0857e-003 6.4287e-004 9.3371e-004
1.9400e-003 -8.2974e+000 4.0519e-001 5.9481e-001 9.0897e-001 9.1032e-002 4.8925e-004 1.0973e-003 6.4287e-004 9.4371e-004
1.9500e-003 -8.2974e+000 4.0265e-001 5.9735e-001 9.0897e-001 9.1032e-002 4.8758e-004 1.1090e-003 6.4287e-004 9.5371e-004
1.9600e-003 -8.2974e+000 4.0015e-001 5.9985e-001 9.0897e-001 9.1032e-002 4.8592e-004 1.1207e-003 6.4287e-004 9.6371e-004
1.9700e-003 -8.2974e+000 3.9767e-001 6.0233e-001 9.0897e-001 9.1032e-002 4.8425e-004 1.1323e-003 6.4287e-004 9.7371e-004
1.9800e-003 -8.2974e+000 3.9523e-001 6.0477e-001 9.0897e-001 9.1032e-002 4.8258e-004 1.1440e-003 6.4287e-004 9.8371e-004
1.9900e-003 -8.2974e+000 3.9281e-001 6.0719e-001 9.0897e-001 9.1032e-002 4.8092e-004 1.1557e-003 6.4287e-004 9.9371e-004
2.0000e-003 -8.2974e+000 3.9043e-001 6.0957e-001 9.0897e-001 9.1032e-002 4.7925e-004 1.1673e-003 6.4287e-004 1.0037e-003
2.0100e-003 -8.2974e+000 3.8807e-001 6.1193e-001 9.0897e-001 9.1032e-002 4.7759e-004 1.1790e-003 6.4287e-004 1.0137e-003
2.0200e-003 -8.2974e+000 3.8574e-001 6.1426e-001 9.0897e-001 9.1032e-002 4.7592e-004 1.1907e-003 6.4287e-004 1.0237e-003
2.0300e-003 -8.2974e+000 3.8344e-001 6.1656e-001 9.0897e-001 9.1032e-002 4.7425e-004 1.2023e-003 6.4287e-004 1.0337e-003
2.0400e-003 -8.2974e+000 3.8117e-001 6.1883e-001 9.0897e-001 9.1032e-002 4.7259e-004 1.2140e-003 6.4287e-004 1.0437e-003
2.0500e-003 -8.2974e+000 3.7892e-001 6.2108e-001 9.0897e-001 9.1032e-002 4.7092e-004 1.2257e-003 6.4287e-004 1.0537e-003
2.0600e-003 -8.2974e+000 3.7670e-001 6.2330e-001 9.0897e-001 9.1032e-002 4.6925e-004 1.2373e-003 6.4287e-004 1.0637e-003
2.0700e-003 -8.2974e+000 3.7451e-001 6.2549e-001 9.0897e-001 9.1032e-002 4.6759e-004 1.2490e-003 6.4287e-004 1.0737e-003
2.0800e-003 -8.2974e+000 3.7234e-001 6.2766e-001 9.0897e-001 9.1032e-002 4.6592e-004 1.2607e-003 6.4287e-004 1.0837e-003
2.0900e-003 -8.2974e+000 3.7019e-001 6.2981e-001 9.0897e-001 9.1032e-002 4.6426e-004 1.2723e-003 6.4287e-004 1.0937e-003
2.1000e-003 -8.2974e+000 3.6807e-001 6.3193e-001 9.0897e-001 9.1032e-002 4.6259e-004 1.2840e-003 6.4287e-004 1.1037e-003
2.1100e-003 -8.2974e+000 3.6598e-001 6.3402e-001 9.0897e-001 9.1032e-002 4.6092e-004 1.2957e-003 6.4287e-004 1.1137e-003
2.1200e-003 -8.2974e+000 3.6391e-001 6.3609e-001 9.0897e-001 9.1032e-002 4.5926e-004 1.3073e-003 6.4287e-004 1.1237e-003
2.1300e-003 -8.2974e+000 3.6186e-001 6.3814e-001 9.0897e-001 9.1032e-002 4.5759e-004 1.3190e-003 6.4287e-004 1.1337e-003
2.1400e-003 -8.2974e+000 3.5983e-001 6.4017e-001 9.0897e-001 9.1032e-002 4.5592e-004 1.3307e-003 6.4287e-004 1.1437e-003
2.1500e-003 -8.2974e+000 3.5783e-001 6.4217e-001 9.0897e-001 9.1032e-002 4.5426e-004 1.3423e-003 6.4287e-004 1.1537e-003
2.1600e-003 -8.2974e+000 3.5585e-001 6.4415e-001 9.0897e-001 9.1032e-002 4.5259e-004 1.3540e-003 6.4287e-004 1.1637e-003
2.1700e-003 -8.2974e+000 3.5389e-001 6.4611e-001 9.0897e-001 9.1032e-002 4.5093e-004 1.3657e-003 6.4287e-004 1.1737e-003
2.1800e-003 -8.2974e+000 3.5195e-001 6.4805e-001 9.0897e-001 9.1032e-002 4.4926e-004 1.3773e-003 6.4287e-004 1.1837e-003
2.1900e-003 -8.2974e+000 3.5004e-001 6.4996e-001 9.0897e-001 9.1032e-002 4.4759e-004 1.3890e-003 6.4287e-004 1.1937e-003
2.2000e-003 -8.2974e+000 3.4814e-001 6.5186e-001 9.0897e-001 9.1032e-002 4.4593e-004 1.4007e-003 6.4287e-004 1.2037e-003
2.2100e-003 -8.2974e+000 3.4627e-001 6.5373e-001 9.0897e-001 9.1032e-002 4.4426e-004 1.4123e-003 6.4287e-004 1.2137e-003
2.2200e-003 -8.2974e+000 3.4441e-001 6.5559e-001 9.0897e-001 9.1032e-002 4.4260e-004 1.4240e-003 6.4287e-004 1.2237e-003
2.2300e-003 -8.2974e+000 3.4258e-001 6.5742e-001 9.0897e-001 9.1032e-002 4.4093e-004 1.4357e-003 6.4287e-004 1.2337e-003
2.2400e-003 -8.2974e+000 3.4076e-001 6.5924e-001 9.0897e-001 9.1032e-002 4.3926e-004 1.4473e-003 6.4287e-004 1.2437e-003
2.2500e-003 -8.2974e+000 3.3896e-001 6.6104e-001 9.0897e-001 9.1032e-002 4.3760e-004 1.4590e-003 6.4287e-004 1.2537e-003
2.2600e-003 -8.2974e+000 3.3718e-001 6.6282e-001 9.0897e-001 9.1032e-002 4.3593e-004 1.4707e-003 6.4287e-004 1.2637e-003
2.2700e-003 -8.2974e+000 3.3543e-001 6.6457e-001 9.0897e-001 9.1032e-002 4.3426e-004 1.4823e-003 6.4287e-004 1.2737e-003
2.2800e-003 -8.2974e+000 3.3368e-001 6.6632e-001 9.0897e-001 9.1032e-002 4.3260e-004 1.4940e-003 6.4287e-004 1.2837e-003
2.2900e-003 -8.2974e+000 3.3196e-001 6.6804e-001 9.0897e-001 9.1032e-002 4.3093e-004 1.5056e-003 6.4287e-004 1.2937e-003
2.3000e-003 -8.2974e+000 3.3026e-001 6.6974e-001 9.0897e-001 9.1032e-002 4.2927e-004 1.5173e-003 6.4287e-004 1.3037e-003
2.3100e-003 -8.2974e+000 3.2857e-001 6.7143e-001 9.0897e-001 9.1032e-002 4.2760e-004 1.5290e-003 6.4287e-004 1.3137e-003
2.3200e-003 -8.2974e+000 3.2690e-001 6.7310e-001 9.0897e-001 9.1032e-002 4.2593e-004 1.5406e-003 6.4287e-004 1.3237e-003
2.3300e-003 -8.2974e+000 3.2524e-001 6.7476e-001 9.0897e-001 9.1032e-002 4.2427e-004 1.5523e-003 6.4287e-004 1.3337e-003
2.3400e-003 -8.2974e+000 3.2361e-001 6.7639e-001 9.0897e-001 9.1032e-002 4.2260e-004 1.5640e-003 6.4287e-004 1.3437e-003
2.3500e-003 -8.2974e+000 3.2199e-001 6.7801e-001 9.0897e-001 9.1032e-002 4.2093e-004 1.5756e-003 6.4287e-004 1.3537e-003
2.3600e-003 -8.2974e+000 3.2038e-001 6.7962e-001 9.0897e-001 9.1032e-002 4.1927e-004 1.5873e-003 6.4287e-004 1.3637e-003
2.3700e-003 -8.2974e+000 3.1879e-001 6.8121e-001 9.0897e-001 9.1032e-002 4.1760e-004 1.5990e-003 6.4287e-004 1.3737e-003
2.3800e-003 -8.2974e+000 3.1722e-001 6.8278e-001 9.0897e-001 9.1032e-002 4.1594e-004 1.6106e-003 6.4287e-004 1.3837e-003
2.3900e-003 -8.2974e+000 3.1566e-001 6.8434e-001 9.0897e-001 9.1032e-002 4.1427e-004 1.6223e-003 6.4287e-004 1.3937e-003
2.4000e-003 -8.2974e+000 3.1412e-001 6.8588e-001 9.0897e-001 9.1032e-002 4.1260e-004 1.6340e-003 6.4287e-004 1.4037e-003
2.4100e-003 -8.2974e+000 3.1259e-001 6.8741e-001 9.0897e-001 9.1032e-002 4.1094e-004 1.6456e-003 6.4287e-004 1.4137e-003
2.4200e-003 -8.2974e+000 3.1108e-001 6.8892e-001 9.0897e-001 9.1032e-002 4.0927e-004 1.6573e-003 6.4287e-004 1.4237e-003
2.4300e-003 -8.2974e+000 3.0958e-001 6.9042e-001 9.0897e-001 9.1032e-002 4.0760e-004 1.6690e-003 6.4287e-004 1.4337e-003
2.4400e-003 -8.2974e+000 3.0810e-001 6.9190e-001 9.0897e-001 9.1032e-002 4.0594e-004 1.6806e-003 6.4287e-004 1.4437e-003
2.4500e-003 -8.2974e+000 3.0663e-001 6.9337e-001 9.0897e-001 9.1032e-002 4.0427e-004 1.6923e-003 6.4287e-004 1.4537e-003
2.4600e-003 -8.2974e+000 3.0517e-001 6.9483e-001 9.0897e-001 9.1032e-002 4.0261e-004 1.7040e-003 6.4287e-004 1.4637e-003
2.4700e-003 -8.2974e+000 3.0373e-001 6.9627e-001 9.0897e-001 9.1032e-002 4.0094e-004 1.7156e-003 6.4287e-004 1.4737e-003
2.4800e-003 -8.2974e+000 3.0230e-001 6.9770e-001 9.0897e-001 9.1032e-002 3.9927e-004 1.7273e-003 6.4287e-004 1.4837e-003
2.4900e-003 -8.2974e+000 3.0089e-001 6.9911e-001 9.0897e-001 9.1032e-002 3.9761e-004 1.7390e-003 6.4287e-004 1.4937e-003
2.5000e-003 -8.2974e+000 2.9949e-001 7.0051e-001 9.0897e-001 9.1032e-002 3.9594e-004 1.7506e-003 6.4287e-004 1.5037e-003
2.5100e-003 -8.2974e+000 2.9810e-001 7.0190e-001 9.0897e-001 9.1032e-002 3.9428e-004 1.7623e-003 6.4287e-004 1.5137e-003
2.5200e-003 -8.2974e+000 2.9672e-001 7.0328e-001 9.0897e-001 9.1032e-002 3.9261e-004 1.7740e-003 6.4287e-004 1.5237e-003
2.5300e-003 -8.2974e+000 2.9536e-001 7.0464e-001 9.0897e-001 9.1032e-002 3.9094e-004 1.7856e-003 6.4287e-004 1.5337e-003
2.5400e-003 -8.2974e+000 2.9401e-001 7.0599e-001 9.0897e-001 9.1032e-002 3.8928e-004 1.7973e-003 6.4287e-004 1.5437e-003
2.5500e-003 -8.2974e+000 2.9267e-001 7.0733e-001 9.0897e-001 9.1032e-002 3.8761e-004 1.8090e-003 6.4287e-004 1.5537e-003
2.5600e-003 -8.2974e+000 2.9134e-001 7.0866e-001 9.0897e-001 9.1032e-002 3.8594e-004 1.8206e-003 6.4287e-004 1.5637e-003
2.5700e-003 -8.2974e+000 2.9003e-001 7.0997e-001 9.0897e-001 9.1032e-002 3.8428e-004 1.8323e-003 6.4287e-004 1.5737e-003
2.5800e-003 -8.2974e+000 2.8873e-001 7.1127e-001 9.0897e-001 9.1032e-002 3.8261e-004 1.8440e-003 6.4287e-004 1.5837e-003
2.5900e-003 -8.2974e+000 2.8743e-001 7.1257e-001 9.0897e-001 9.1032e-002 3.8095e-004 1.8556e-003 6.4287e-004 1.5937e-003
2.6000e-003 -8.2974e+000 2.8615e-001 7.1385e-001 9.0897e-001 9.1032e-002 3.7928e-004 1.8673e-003 6.4287e-004 1.6037e-003
2.6100e-003 -8.2974e+000 2.8489e-001 7.1511e-001 9.0897e-001 9.1032e-002 3.7761e-004 1.8790e-003 6.4287e-004 1.6137e-003
2.6200e-003 -8.2974e+000 2.8363e-001 7.1637e-001 9.0897e-001 9.1032e-002 3.7595e-004 1.8906e-003 6.4287e-004 1.6237e-003
2.6300e-003 -8.2974e+000 2.8238e-001 7.1762e-001 9.0897e-001 9.1032e-002 3.7428e-004 1.9023e-003 6.4287e-004 1.6337e-003
2.6400e-003 -8.2974e+000 2.8115e-001 7.1885e-001 9.0897e-001 9.1032e-002 3.7261e-004 1.9140e-003 6.4287e-004 1.6437e-003
2.6500e-003 -8.2974e+000 2.7992e-001 7.2008e-001 9.0897e-001 9.1032e-002 3.7095e-004 1.9256e-003 6.4287e-004 1.6537e-003
2.6600e-003 -8.2974e+000 2.7871e-001 7.2129e-001 9.0897e-001 9.1032e-002 3.6928e-004 1.9373e-003 6.4287e-004 1.6637e-003
2.6700e-003 -8.2974e+000 2.7751e-001 7.2249e-001 9.0897e-001 9.1032e-002 3.6762e-004 1.9490e-003 6.4287e-004 1.6737e-003
2.6800e-003 -8.2974e+000 2.7632e-001 7.2368e-001 9.0897e-001 9.1032e-002 3.6595e-004 1.9606e-003 6.4287e-004 1.6837e-003
2.6900e-003 -8.2974e+000 2.7513e-001 7.2487e-001 9.0897e-001 9.1032e-002 3.6428e-004 1.9723e-003 6.4287e-004 1.6937e-003
2.7000e-003 -8.2974e+000 2.7396e-001 7.2604e-001 9.0897e-001 9.1032e-002 3.6262e-004 1.9840e-003 6.4287e-004 1.7037e-003
2.7100e-003 -8.2974e+000 2.7280e-001 7.2720e-001 9.0897e-001 9.1032e-002 3.6095e-004 1.9956e-003 6.4287e-004 1.7137e-003
2.7200e-003 -8.2974e+000 2.7165e-001 7.2835e-001 9.0897e-001 9.1032e-002 3.5928e-004 2.0073e-003 6.4287e-004 1.7237e-003
2.7300e-003 -8.2974e+000 2.7050e-001 7.2950e-001 9.0897e-001 9.1032e-002 3.5762e-004 2.0190e-003 6.4287e-004 1.7337e-003
2.7400e-003 -8.2974e+000 2.6937e-001 7.3063e-001 9.0897e-001 9.1032e-002 3.5595e-004 2.0306e-003 6.4287e-004 1.7437e-003
2.7500e-003 -8.2974e+000 2.6824e-001 7.3176e-001 9.0897e-001 9.1032e-002 3.5429e-004 2.0423e-003 6.4287e-004 1.7537e-003
2.7600e-003 -8.2974e+000 2.6713e-001 7.3287e-001 9.0897e-001 9.1032e-002 3.5262e-004 2.0540e-003 6.4287e-004 1.7637e-003
2.7700e-003 -8.2974e+000 2.6602e-001 7.3398e-001 9.0897e-001 9.1032e-002 3.5095e-004 2.0656e-003 6.4287e-004 1.7737e-003
2.7800e-003 -8.2974e+000 2.6493e-001 7.3507e-001 9.0897e-001 9.1032e-002 3.4929e-004 2.0773e-003 6.4287e-004 1.7837e-003
2.7900e-003 -8.2974e+000 2.6384e-001 7.3616e-001 9.0897e-001 9.1032e-002 3.4762e-004 2.0890e-003 6.4287e-004 1.7937e-003
2.8000e-003 -8.2974e+000 2.6276e-001 7.3724e-001 9.0897e-001 9.1032e-002 3.4596e-004 2.1006e-003 6.4287e-004 1.8037e-003
2.8100e-003 -8.2974e+000 2.6169e-001 7.3831e-001 9.0897e-001 9.1032e-002 3.4429e-004 2.1123e-003 6.4287e-004 1.8137e-003
2.8200e-003 -8.2974e+000 2.6063e-001 7.3937e-001 9.0897e-001 9.1032e-002 3.4262e-004 2.1240e-003 6.4287e-004 1.8237e-003
2.8300e-003 -8.2974e+000 2.5958e-001 7.4042e-001 9.0897e-001 9.1032e-002 3.4096e-004 2.1356e-003 6.4287e-004 1.8337e-003
2.8400e-003 -8.2974e+000 2.5854e-001 7.4146e-001 9.0897e-001 9.1032e-002 3.3929e-004 2.1473e-003 6.4287e-004 1.8437e-003
2.8500e-003 -8.2974e+000 2.5750e-001 7.4250e-001 9.0897e-001 9.1032e-002 3.3762e-004 2.1590e-003 6.4287e-004 1.8537e-003
2.8600e-003 -8.2974e+000 2.5647e-001 7.4353e-001 9.0897e-001 9.1032e-002 3.3596e-004 2.1706e-003 6.4287e-004 1.8637e-003
2.8700e-003 -8.2974e+000 2.5545e-001 7.4455e-001 9.0897e-001 9.1032e-002 3.3429e-004 2.1823e-003 6.4287e-004 1.8737e-003
2.8800e-003 -8.2974e+000 2.5444e-001 7.4556e-001 9.0897e-001 9.1032e-002 3.3263e-004 2.1940e-003 6.4287e-004 1.8837e-003
2.8900e-003 -8.2974e+000 2.5344e-001 7.4656e-001 9.0897e-001 9.1032e-002 3.3096e-004 2.2056e-003 6.4287e-004 1.8937e-003
2.9000e-003 -8.2974e+000 2.5244e-001 7.4756e-001 9.0897e-001 9.1032e-002 3.2929e-004 2.2173e-003 6.4287e-004 1.9037e-003
2.9100e-003 -8.2974e+000 2.5146e-001 7.4854e-001 9.0897e-001 9.1032e-002 3.2763e-004 2.2290e-003 6.4287e-004 1.9137e-003
2.9200e-003 -8.2974e+000 2.5048e-001 7.4952e-001 9.0897e-001 9.1032e-002 3.2596e-004 2.2406e-003 6.4287e-004 1.9237e-003
2.9300e-003 -8.2974e+000 2.4951e-001 7.5049e-001 9.0897e-001 9.1032e-002 3.2429e-004 2.2523e-003 6.4287e-004 1.9337e-003
2.9400e-003 -8.2974e+000 2.4854e-001 7.5146e-001 9.0897e-001 9.1032e-002 3.2263e-004 2.2640e-003 6.4287e-004 1.9437e-003
2.9500e-003 -8.2974e+000 2.4758e-001 7.5242e-001 9.0897e-001 9.1032e-002 3.2096e-004 2.2756e-003 6.4287e-004 1.9537e-003
2.9600e-003 -8.2974e+000 2.4663e-001 7.5337e-001 9.0897e-001 9.1032e-002 3.1930e-004 2.2873e-003 6.4287e-004 1.9637e-003
2.9700e-003 -8.2974e+000 2.4569e-001 7.5431e-001 9.0897e-001 9.1032e-002 3.1763e-004 2.2990e-003 6.4287e-004 1.9737e-003
2.9800e-003 -8.2974e+000 2.4476e-001 7.5524e-001 9.0897e-001 9.1032e-002 3.1596e-004 2.3106e-003 6.4287e-004 1.9837e-003
2.9900e-003 -8.2974e+000 2.4383e-001 7.5617e-001 9.0897e-001 9.1032e-002 3.1430e-004 2.3223e-003 6.4287e-004 1.9937e-003
3.0000e-003 -8.2974e+000 2.4291e-001 7.5709e-001 9.0897e-001 9.1032e-002 3.1263e-004 2.3340e-003 6.4287e-004 2.0037e-003
3.0100e-003 -8.2974e+000 2.4199e-001 7.5801e-001 9.0897e-001 9.1032e-002 3.1097e-004 2.3456e-003 6.4287e-004 2.0137e-003
3.0200e-003 -8.2974e+000 2.4108e-001 7.5892e-001 9.0897e-001 9.1032e-002 3.0930e-004 2.3573e-003 6.4287e-004 2.0237e-003
3.0300e-003 -8.2974e+000 2.4018e-001 7.5982e-001 9.0897e-001 9.1032e-002 3.0763e-004 2.3689e-003 6.4287e-004 2.0337e-003
3.0400e-003 -8.2974e+000 2.3929e-001 7.6071e-001 9.0897e-001 9.1032e-002 3.0597e-004 2.3806e-003 6.4287e-004 2.0437e-003
3.0500e-003 -8.2974e+000 2.3840e-001 7.6160e-001 9.0897e-001 9.1032e-002 3.0430e-004 2.3923e-003 6.4287e-004 2.0537e-003
3.0600e-003 -8.2974e+000 2.3752e-001 7.6248e-001 9.0897e-001 9.1032e-002 3.0263e-004 2.4039e-003 6.4287e-004 2.0637e-003
3.0700e-003 -8.2974e+000 2.3665e-001 7.6335e-001 9.0897e-001 9.1032e-002 3.0097e-004 2.4156e-003 6.4287e-004 2.0737e-003
3.0800e-003 -8.2974e+000 2.3578e-001 7.6422e-001 9.0897e-001 9.1032e-002 2.9930e-004 2.4273e-003 6.4287e-004 2.0837e-003
3.0900e-003 -8.2974e+000 2.3492e-001 7.6508e-001 9.0897e-001 9.1032e-002 2.9764e-004 2.4389e-003 6.4287e-004 2.0937e-003
3.1000e-003 -8.2974e+000 2.3406e-001 7.6594e-001 9.0897e-001 9.1032e-002 2.9597e-004 2.4506e-003 6.4287e-004 2.1037e-003
3.1100e-003 -8.2974e+000 2.3321e-001 7.6679e-001 9.0897e-001 9.1032e-002 2.9430e-004 2.4623e-003 6.4287e-004 2.1137e-003
3.1200e-003 -8.2974e+000 2.3237e-001 7.6763e-001 9.0897e-001 9.1032e-002 2.9264e-004 2.4739e-003 6.4287e-004 2.1237e-003
3.1300e-003 -8.2974e+000 2.3153e-001 7.6847e-001 9.0897e-001 9.1032e-002 2.9097e-004 2.4856e-003 6.4287e-004 2.1337e-003
3.1400e-003 -8.2974e+000 2.3070e-001 7.6930e-001 9.0897e-001 9.1032e-002 2.8930e-004 2.4973e-003 6.4287e-004 2.1437e-003
3.1500e-003 -8.2974e+000 2.2988e-001 7.7012e-001 9.0897e-001 9.1032e-002 2.8764e-004 2.5089e-003 6.4287e-004 2.1537e-003
3.1600e-003 -8.2974e+000 2.2906e-001 7.7094e-001 9.0897e-001 9.1032e-002 2.8597e-004 2.5206e-003 6.4287e-004 2.1637e-003
3.1700e-003 -8.2974e+000 2.2824e-001 7.7176e-001 9.0897e-001 9.1032e-002 2.8431e-004 2.5323e-003 6.4287e-004 2.1737e-003
3.1800e-003 -8.2974e+000 2.2744e-001 7.7256e-001 9.0897e-001 9.1032e-002 2.8264e-004 2.5439e-003 6.4287e-004 2.1837e-003
3.1900e-003 -8.2974e+000 2.2664e-001 7.7336e-001 9.0897e-001 9.1032e-002 2.8097e-004 2.5556e-003 6.4287e-004 2.1937e-003
3.2000e-003 -8.2974e+000 2.2584e-001 7.7416e-001 9.0897e-001 9.1032e-002 2.7931e-004 2.5673e-003 6.4287e-004 2.2037e-003
3.2100e-003 -8.2974e+000 2.2505e-001 7.7495e-001 9.0897e-001 9.1032e-002 2.7764e-004 2.5789e-003 6.4287e-004 2.2137e-003
3.2200e-003 -8.2974e+000 2.2426e-001 7.7574e-001 9.0897e-001 9.1032e-002 2.7597e-004 2.5906e-003 6.4287e-004 2.2237e-003
3.2300e-003 -8.2974e+000 2.2348e-001 7.7652e-001 9.0897e-001 9.1032e-002 2.7431e-004 2.6023e-003 6.4287e-004 2.2337e-003
3.2400e-003 -8.2974e+000 2.2271e-001 7.7729e-001 9.0897e-001 9.1032e-002 2.7264e-004 2.6139e-003 6.4287e-004 2.2437e-003
3.2500e-003 -8.2974e+000 2.2194e-001 7.7806e-001 9.0897e-001 9.1032e-002 2.7098e-004 2.6256e-003 6.4287e-004 2.2537e-003
3.2600e-003 -8.2974e+000 2.2118e-001 7.7882e-001 9.0897e-001 9.1032e-002 2.6931e-004 2.6373e-003 6.4287e-004 2.2637e-003
3.2700e-003 -8.2974e+000 2.2042e-001 7.7958e-001 9.0897e-001 9.1032e-002 2.6764e-004 2.6489e-003 6.4287e-004 2.2737e-003
3.2800e-003 -8.2974e+000 2.1967e-001 7.8033e-001 9.0897e-001 9.1032e-002 2.6598e-004 2.6606e-003 6.4287e-004 2.2837e-003
3.2900e-003 -8.2974e+000 2.1892e-001 7.8108e-001 9.0897e-001 9.1032e-002 2.6431e-004 2.6723e-003 6.4287e-004 2.2937e-003
3.3000e-003 -8.2974e+000 2.1817e-001 7.8183e-001 9.0897e-001 9.1032e-002 2.6265e-004 2.6839e-003 6.4287e-004 2.3037e-003
3.3100e-003 -8.2974e+000 2.1744e-001 7.8256e-001 9.0897e-001 9.1032e-002 2.6098e-004 2.6956e-003 6.4287e-004 2.3137e-003
3.3200e-003 -8.2974e+000 2.1670e-001 7.8330e-001 9.0897e-001 9.1032e-002 2.5931e-004 2.7073e-003 6.4287e-004 2.3237e-003
3.3300e-003 -8.2974e+000 2.1598e-001 7.8402e-001 9.0897e-001 9.1032e-002 2.5765e-004 2.7189e-003 6.4287e-004 2.3337e-003
3.3400e-003 -8.2974e+000 2.1525e-001 7.8475e-001 9.0897e-001 9.1032e-002 2.5598e-004 2.7306e-003 6.4287e-004 2.3437e-003
3.3500e-003 -8.2974e+000 2.1453e-001 7.8547e-001 9.0897e-001 9.1032e-002 2.5431e-004 2.7423e-003 6.4287e-004 2.3537e-003
3.3600e-003 -8.2974e+000 2.1382e-001 7.8618e-001 9.0897e-001 9.1032e-002 2.5265e-004 2.7539e-003 6.4287e-004 2.3637e-003
3.3700e-003 -8.2974e+000 2.1311e-001 7.8689e-001 9.0897e-001 9.1032e-002 2.5098e-004 2.7656e-003 6.4287e-004 2.3737e-003
3.3800e-003 -8.2974e+000 2.1241e-001 7.8759e-001 9.0897e-001 9.1032e-002 2.4932e-004 2.7773e-003 6.4287e-004 2.3837e-003
3.3900e-003 -8.2974e+000 2.1171e-001 7.8829e-001 9.0897e-001 9.1032e-002 2.4765e-004 2.7889e-003 6.4287e-004 2.3937e-003
3.4000e-003 -8.2974e+000 2.1101e-001 7.8899e-001 9.0897e-001 9.1032e-002 2.4598e-004 2.8006e-003 6.4287e-004 2.4037e-003
3.4100e-003 -8.2974e+000 2.1032e-001 7.8968e-001 9.0897e-001 9.1032e-002 2.4432e-004 2.8123e-003 6.4287e-004 2.4137e-003
3.4200e-003 -8.2974e+000 2.0964e-001 7.9036e-001 9.0897e-001 9.1032e-002 2.4265e-004 2.8239e-003 6.4287e-004 2.4237e-003
3.4300e-003 -8.2974e+000 2.0896e-001 7.9104e-001 9.0897e-001 9.1032e-002 2.4098e-004 2.8356e-003 6.4287e-004 2.4337e-003
3.4400e-003 -8.2974e+000 2.0828e-001 7.9172e-001 9.0897e-001 9.1032e-002 2.3932e-004 2.8473e-003 6.4287e-004 2.4437e-003
3.4500e-003 -8.2974e+000 2.0761e-001 7.9239e-001 9.0897e-001 9.1032e-002 2.3765e-004 2.8589e-003 6.4287e-004 2.4537e-003
3.4600e-003 -8.2974e+000 2.0694e-001 7.9306e-001 9.0897e-001 9.1032e-002 2.3599e-004 2.8706e-003 6.4287e-004 2.4637e-003
3.4700e-003 -8.2974e+000 2.0627e-001 7.9373e-001 9.0897e-001 9.1032e-002 2.3432e-004 2.8823e-003 6.4287e-004 2.4737e-003
3.4800e-003 -8.2974e+000 2.0561e-001 7.9439e-001 9.0897e-001 9.1032e-002 2.3265e-004 2.8939e-003 6.4287e-004 2.4837e-003
3.4900e-003 -8.2974e+000 2.0496e-001 7.9504e-001 9.0897e-001 9.1032e-002 2.3099e-004 2.9056e-003 6.4287e-004 2.4937e-003
3.5000e-003 -8.2974e+000 2.0431e-001 7.9569e-001 9.0897e-001 9.1032e-002 2.2932e-004 2.9173e-003 6.4287e-004 2.5037e-003
3.5100e-003 -8.2974e+000 2.0366e-001 7.9634e-001 9.0897e-001 9.1032e-002 2.2765e-004 2.9289e-003 6.4287e-004 2.5137e-003
3.5200e-003 -8.2974e+000 2.0302e-001 7.9698e-001 9.0897e-001 9.1032e-002 2.2599e-004 2.9406e-003 6.4287e-004 2.5237e-003
3.5300e-003 -8.2974e+000 2.0238e-001 7.9762e-001 9.0897e-001 9.1032e-002 2.2432e-004 2.9523e-003 6.4287e-004 2.5337e-003
3.5400e-003 -8.2974e+000 2.0174e-001 7.9826e-001 9.0897e-001 9.1032e-002 2.2266e-004 2.9639e-003 6.4287e-004 2.5437e-003
3.5500e-003 -8.2974e+000 2.0111e-001 7.9889e-001 9.0897e-001 9.1032e-002 2.2099e-004 2.9756e-003 6.4287e-004 2.5537e-003
3.5600e-003 -8.2974e+000 2.0048e-001 7.9952e-001 9.0897e-001 9.1032e-002 2.1932e-004 2.9873e-003 6.4287e-004 2.5637e-003
3.5700e-003 -8.2974e+000 1.9986e-001 8.0014e-001 9.0897e-001 9.1032e-002 2.1766e-004 2.9989e-003 6.4287e-004 2.5737e-003
3.5800e-003 -8.2974e+000 1.9924e-001 8.0076e-001 9.0897e-001 9.1032e-002 2.1599e-004 3.0106e-003 6.4287e-004 2.5837e-003
3.5900e-003 -8.2974e+000 1.9863e-001 8.0137e-001 9.0897e-001 9.1032e-002 2.1433e-004 3.0223e-003 6.4287e-004 2.5937e-003
3.6000e-003 -8.2974e+000 1.9801e-001 8.0199e-001 9.0897e-001 9.1032e-002 2.1266e-004 3.0339e-003 6.4287e-004 2.6037e-003
3.6100e-003 -8.2974e+000 1.9741e-001 8.0259e-001 9.0897e-001 9.1032e-002 2.1099e-004 3.0456e-003 6.4287e-004 2.6137e-003
3.6200e-003 -8.2974e+000 1.9680e-001 8.0320e-001 9.0897e-001 9.1032e-002 2.0933e-004 3.0573e-003 6.4287e-004 2.6237e-003
3.6300e-003 -8.2974e+000 1.9620e-001 8.0380e-001 9.0897e-001 9.1032e-002 2.0766e-004 3.0689e-003 6.4287e-004 2.6337e-003
3.6400e-003 -8.2974e+000 1.9560e-001 8.0440e-001 9.0897e-001 9.1032e-002 2.0599e-004 3.0806e-003 6.4287e-004 2.6437e-003
3.6500e-003 -8.2974e+000 1.9501e-001 8.0499e-001 9.0897e-001 9.1032e-002 2.0433e-004 3.0923e-003 6.4287e-004 2.6537e-003
3.6600e-003 -8.2974e+000 1.9442e-001 8.0558e-001 9.0897e-001 9.1032e-002 2.0266e-004 3.1039e-003 6.4287e-004 2.6637e-003
3.6700e-003 -8.2974e+000 1.9384e-001 8.0616e-001 9.0897e-001 9.1032e-002 2.0100e-004 3.1156e-003 6.4287e-004 2.6737e-003
3.6800e-003 -8.2974e+000 1.9325e-001 8.0675e-001 9.0897e-001 9.1032e-002 1.9933e-004 3.1273e-003 6.4287e-004 2.6837e-003
3.6900e-003 -8.2974e+000 1.9267e-001 8.0733e-001 9.0897e-001 9.1032e-002 1.9766e-004 3.1389e-003 6.4287e-004 2.6937e-003
3.7000e-003 -8.2974e+000 1.9210e-001 8.0790e-001 9.0897e-001 9.1032e-002 1.9600e-004 3.1506e-003 6.4287e-004 2.7037e-003
3.7100e-003 -8.2974e+000 1.9153e-001 8.0847e-001 9.0897e-001 9.1032e-002 1.9433e-004 3.1623e-003 6.4287e-004 2.7137e-003
3.7200e-003 -8.2974e+000 1.9096e-001 8.0904e-001 9.0897e-001 9.1032e-002 1.9266e-004 3.1739e-003 6.4287e-004 2.7237e-003
3.7300e-003 -8.2974e+000 1.9039e-001 8.0961e-001 9.0897e-001 9.1032e-002 1.9100e-004 3.1856e-003 6.4287e-004 2.7337e-003
3.7400e-003 -8.2974e+000 1.8983e-001 8.1017e-001 9.0897e-001 9.1032e-002 1.8933e-004 3.1972e-003 6.4287e-004 2.7437e-003
3.7500e-003 -8.2974e+000 1.8927e-001 8.1073e-001 9.0897e-001 9.1032e-002 1.8767e-004 3.2089e-003 6.4287e-004 2.7537e-003
3.7600e-003 -8.2974e+000 1.8871e-001 8.1129e-001 9.0897e-001 9.1032e-002 1.8600e-004 3.2206e-003 6.4287e-004 2.7637e-003
3.7700e-003 -8.2974e+000 1.8816e-001 8.1184e-001 9.0897e-001 9.1032e-002 1.8433e-004 3.2322e-003 6.4287e-004 2.7737e-003
3.7800e-003 -8.2974e+000 1.8761e-001 8.1239e-001 9.0897e-001 9.1032e-002 1.8267e-004 3.2439e-003 6.4287e-004 2.7837e-003
3.7900e-003 -8.2974e+000 1.8707e-001 8.1293e-001 9.0897e-001 9.1032e-002 1.8100e-004 3.2556e-003 6.4287e-004 2.7937e-003
3.8000e-003 -8.2974e+000 1.8652e-001 8.1348e-001 9.0897e-001 9.1032e-002 1.7934e-004 3.2672e-003 6.4287e-004 2.8037e-003
3.8100e-003 -8.2974e+000 1.8598e-001 8.1402e-001 9.0897e-001 9.1032e-002 1.7767e-004 3.2789e-003 6.4287e-004 2.8137e-003
3.8200e-003 -8.2974e+000 1.8545e-001 8.1455e-001 9.0897e-001 9.1032e-002 1.7600e-004 3.2906e-003 6.4287e-004 2.8237e-003
3.8300e-003 -8.2974e+000 1.8491e-001 8.1509e-001 9.0897e-001 9.1032e-002 1.7434e-004 3.3022e-003 6.4287e-004 2.8337e-003
3.8400e-003 -8.2974e+000 1.8438e-001 8.1562e-001 9.0897e-001 9.1032e-002 1.7267e-004 3.3139e-003 6.4287e-004 2.8437e-003
3.8500e-003 -8.2974e+000 1.8386e-001 8.1614e-001 9.0897e-001 9.1032e-002 1.7100e-004 3.3256e-003 6.4287e-004 2.8537e-003
3.8600e-003 -8.2974e+000 1.8333e-001 8.1667e-001 9.0897e-001 9.1032e-002 1.6934e-004 3.3372e-003 6.4287e-004 2.8637e-003
3.8700e-003 -8.2974e+000 1.8281e-001 8.1719e-001 9.0897e-001 9.1032e-002 1.6767e-004 3.3489e-003 6.4287e-004 2.8737e-003
3.8800e-003 -8.2974e+000 1.8229e-001 8.1771e-001 9.0897e-001 9.1032e-002 1.6601e-004 3.3606e-003 6.4287e-004 2.8837e-003
3.8900e-003 -8.2974e+000 1.8178e-001 8.1822e-001 9.0897e-001 9.1032e-002 1.6434e-004 3.3722e-003 6.4287e-004 2.8937e-003
3.9000e-003 -8.2974e+000 1.8126e-001 8.1874e-001 9.0897e-001 9.1032e-002 1.6267e-004 3.3839e-003 6.4287e-004 2.9037e-003
3.9100e-003 -8.2974e+000 1.8076e-001 8.1924e-001 9.0897e-001 9.1032e-002 1.6101e-004 3.3956e-003 6.4287e-004 2.9137e-003
3.9200e-003 -8.2974e+000 1.8025e-001 8.1975e-001 9.0897e-001 9.1032e-002 1.5934e-004 3.4072e-003 6.4287e-004 2.9237e-003
3.9300e-003 -8.2974e+000 1.7974e-001 8.2026e-001 9.0897e-001 9.1032e-002 1.5767e-004 3.4189e-003 6.4287e-004 2.9337e-003
3.9400e-003 -8.2974e+000 1.7924e-001 8.2076e-001 9.0897e-001 9.1032e-002 1.5601e-004 3.4306e-003 6.4287e-004 2.9437e-003
3.9500e-003 -8.2974e+000 1.7874e-001 8.2126e-001 9.0897e-001 9.1032e-002 1.5434e-004 3.4422e-003 6.4287e-004 2.9537e-003
3.9600e-003 -8.2974e+000 1.7825e-001 8.2175e-001 9.0897e-001 9.1032e-002 1.5268e-004 3.4539e-003 6.4287e-004 2.9637e-003
3.9700e-003 -8.2974e+000 1.7776e-001 8.2224e-001 9.0897e-001 9.1032e-002 1.5101e-004 3.4656e-003 6.4287e-004 2.9737e-003
3.9800e-003 -8.2974e+000 1.7727e-001 8.2273e-001 9.0897e-001 9.1032e-002 1.4934e-004 3.4772e-003 6.4287e-004 2.9837e-003
3.9900e-003 -8.2974e+000 1.7678e-001 8.2322e-001 9.0897e-001 9.1032e-002 1.4768e-004 3.4889e-003 6.4287e-004 2.9937e-003
4.0000e-003 -8.2974e+000 1.7629e-001 8.2371e-001 9.0897e-001 9.1032e-002 1.4601e-004 3.5006e-003 6.4287e-004 3.0037e-003
4.0100e-003 -8.2974e+000 1.7581e-001 8.2419e-001 9.0897e-001 9.1032e-002 1.4434e-004 3.5122e-003 6.4287e-004 3.0137e-003
4.0200e-003 -8.2974e+000 1.7533e-001 8.2467e-001 9.0897e-001 9.1032e-002 1.4268e-004 3.5239e-003 6.4287e-004 3.0237e-003
4.0300e-003 -8.2974e+000 1.7486e-001 8.2514e-001 9.0897e-001 9.1032e-002 1.4101e-004 3.5356e-003 6.4287e-004 3.0337e-003
4.0400e-003 -8.2974e+000 1.7438e-001 8.2562e-001 9.0897e-001 9.1032e-002 1.3935e-004 3.5472e-003 6.4287e-004 3.0437e-003
4.0500e-003 -8.2974e+000 1.7391e-001 8.2609e-001 9.0897e-001 9.1032e-002 1.3768e-004 3.5589e-003 6.4287e-004 3.0537e-003
4.0600e-003 -8.2974e+000 1.7344e-001 8.2656e-001 9.0897e-001 9.1032e-002 1.3601e-004 3.5706e-003 6.4287e-004 3.0637e-003
4.0700e-003 -8.2974e+000 1.7297e-001 8.2703e-001 9.0897e-001 9.1032e-002 1.3435e-004 3.5822e-003 6.4287e-004 3.0737e-003
4.0800e-003 -8.2974e+000 1.7251e-001 8.2749e-001 9.0897e-001 9.1032e-002 1.3268e-004 3.5939e-003 6.4287e-004 3.0837e-003
4.0900e-003 -8.2974e+000 1.7205e-001 8.2795e-001 9.0897e-001 9.1032e-002 1.3102e-004 3.6056e-003 6.4287e-004 3.0937e-003
4.1000e-003 -8.2974e+000 1.7159e-001 8.2841e-001 9.0897e-001 9.1032e-002 1.2935e-004 3.6172e-003 6.4287e-004 3.1037e-003
4.1100e-003 -8.2974e+000 1.7113e-001 8.2887e-001 9.0897e-001 9.1032e-002 1.2768e-004 3.6289e-003 6.4287e-004 3.1137e-003
4.1200e-003 -8.2974e+000 1.7068e-001 8.2932e-001 9.0897e-001 9.1032e-002 1.2602e-004 3.6406e-003 6.4287e-004 3.1237e-003
4.1300e-003 -8.2974e+000 1.7023e-001 8.2977e-001 9.0897e-001 9.1032e-002 1.2435e-004 3.6522e-003 6.4287e-004 3.1337e-003
4.1400e-003 -8.2974e+000 1.6978e-001 8.3022e-001 9.0897e-001 9.1032e-002 1.2268e-004 3.6639e-003 6.4287e-004 3.1437e-003
4.1500e-003 -8.2974e+000 1.6933e-001 8.3067e-001 9.0897e-001 9.1032e-002 1.2102e-004 3.6756e-003 6.4287e-004 3.1537e-003
4.1600e-003 -8.2974e+000 1.6888e-001 8.3112e-001 9.0897e-001 9.1032e-002 1.1935e-004 3.6872e-003 6.4287e-004 3.1637e-003
4.1700e-003 -8.2974e+000 1.6844e-001 8.3156e-001 9.0897e-001 9.1032e-002 1.1769e-004 3.6989e-003 6.4287e-004 3.1737e-003
4.1800e-003 -8.2974e+000 1.6800e-001 8.3200e-001 9.0897e-001 9.1032e-002 1.1602e-004 3.7106e-003 6.4287e-004 3.1837e-003
4.1900e-003 -8.2974e+000 1.6756e-001 8.3244e-001 9.0897e-001 9.1032e-002 1.1435e-004 3.7222e-003 6.4287e-004 3.1937e-003
4.2000e-003 -8.2974e+000 1.6713e-001 8.3287e-001 9.0897e-001 9.1032e-002 1.1269e-004 3.7339e-003 6.4287e-004 3.2037e-003
4.2100e-003 -8.2974e+000 1.6669e-001 8.3331e-001 9.0897e-001 9.1032e-002 1.1102e-004 3.7456e-003 6.4287e-004 3.2137e-003
4.2200e-003 -8.2974e+000 1.6626e-001 8.3374e-001 9.0897e-001 9.1032e-002 1.0935e-004 3.7572e-003 6.4287e-004 3.2237e-003
4.2300e-003 -8.2974e+000 1.6583e-001 8.3417e-001 9.0897e-001 9.1032e-002 1.0769e-004 3.7689e-003 6.4287e-004 3.2337e-003
4.2400e-003 -8.2974e+000 1.6541e-001 8.3459e-001 9.0897e-001 9.1032e-002 1.0602e-004 3.7806e-003 6.4287e-004 3.2437e-003
4.2500e-003 -8.2974e+000 1.6498e-001 8.3502e-001 9.0897e-001 9.1032e-002 1.0436e-004 3.7922e-003 6.4287e-004 3.2537e-003
4.2600e-003 -8.2974e+000 1.6456e-001 8.3544e-001 9.0897e-001 9.1032e-002 1.0269e-004 3.8039e-003 6.4287e-004 3.2637e-003
4.2700e-003 -8.2974e+000 1.6414e-001 8.3586e-001 9.0897e-001 9.1032e-002 1.0102e-004 3.8156e-003 6.4287e-004 3.2737e-003
4.2800e-003 -8.2974e+000 1.6372e-001 8.3628e-001 9.0897e-001 9.1032e-002 9.9357e-005 3.8272e-003 6.4287e-004 3.2837e-003
4.2900e-003 -8.2974e+000 1.6331e-001 8.3669e-001 9.0897e-001 9.1032e-002 9.7691e-005 3.8389e-003 6.4287e-004 3.2937e-003
4.3000e-003 -8.2974e+000 1.6289e-001 8.3711e-001 9.0897e-001 9.1032e-002 9.6025e-005 3.8506e-003 6.4287e-004 3.3037e-003
4.3100e-003 -8.2974e+000 1.6248e-001 8.3752e-001 9.0897e-001 9.1032e-002 9.4359e-005 3.8622e-003 6.4287e-004 3.3137e-003
4.3200e-003 -8.2974e+000 1.6207e-001 8.3793e-001 9.0897e-001 9.1032e-002 9.2693e-005 3.8739e-003 6.4287e-004 3.3237e-003
4.3300e-003 -8.2974e+000 1.6166e-001 8.3834e-001 9.0897e-001 9.1032e-002 9.1026e-005 3.8856e-003 6.4287e-004 3.3337e-003
4.3400e-003 -8.2974e+000 1.6126e-001 8.3874e-001 9.0897e-001 9.1032e-002 8.9360e-005 3.8972e-003 6.4287e-004 3.3437e-003
4.3500e-003 -8.2974e+000 1.6086e-001 8.3914e-001 9.0897e-001 9.1032e-002 8.7694e-005 3.9089e-003 6.4287e-004 3.3537e-003
4.3600e-003 -8.2974e+000 1.6045e-001 8.3955e-001 9.0897e-001 9.1032e-002 8.6028e-005 3.9206e-003 6.4287e-004 3.3637e-003
4.3700e-003 -8.2974e+000 1.6005e-001 8.3995e-001 9.0897e-001 9.1032e-002 8.4362e-005 3.9322e-003 6.4287e-004 3.3737e-003
4.3800e-003 -8.2974e+000 1.5966e-001 8.4034e-001 9.0897e-001 9.1032e-002 8.2695e-005 3.9439e-003 6.4287e-004 3.3837e-003
4.3900e-003 -8.2974e+000 1.5926e-001 8.4074e-001 9.0897e-001 9.1032e-002 8.1029e-005 3.9556e-003 6.4287e-004 3.3937e-003
4.4000e-003 -8.2974e+000 1.5887e-001 8.4113e-001 9.0897e-001 9.1032e-002 7.9363e-005 3.9672e-003 6.4287e-004 3.4037e-003
4.4100e-003 -8.2974e+000 1.5848e-001 8.4152e-001 9.0897e-001 9.1032e-002 7.7697e-005 3.9789e-003 6.4287e-004 3.4137e-003
4.4200e-003 -8.2974e+000 1.5809e-001 8.4191e-001 9.0897e-001 9.1032e-002 7.6031e-005 3.9906e-003 6.4287e-004 3.4237e-003
4.4300e-003 -8.2974e+000 1.5770e-001 8.4230e-001 9.0897e-001 9.1032e-002 7.4364e-005 4.0022e-003 6.4287e-004 3.4337e-003
4.4400e-003 -8.2974e+000 1.5731e-001 8.4269e-001 9.0897e-001 9.1032e-002 7.2698e-005 4.0139e-003 6.4287e-004 3.4437e-003
4.4500e-003 -8.2974e+000 1.5693e-001 8.4307e-001 9.0897e-001 9.1032e-002 7.1032e-005 4.0255e-003 6.4287e-004 3.4537e-003
4.4600e-003 -8.2974e+000 1.5655e-001 8.4345e-001 9.0897e-001 9.1032e-002 6.9366e-005 4.0372e-003 6.4287e-004 3.4637e-003
4.4700e-003 -8.2974e+000 1.5617e-001 8.4383e-001 9.0897e-001 9.1032e-002 6.7700e-005 4.0489e-003 6.4287e-004 3.4737e-003
4.4800e-003 -8.2974e+000 1.5579e-001 8.4421e-001 9.0897e-001 9.1032e-002 6.6033e-005 4.0605e-003 6.4287e-004 3.4837e-003
4.4900e-003 -8.2974e+000 1.5541e-001 8.4459e-001 9.0897e-001 9.1032e-002 6.4367e-005 4.0722e-003 6.4287e-004 3.4937e-003
4.5000e-003 -8.2974e+000 1.5504e-001 8.4496e-001 9.0897e-001 9.1032e-002 6.2701e-005 4.0839e-003 6.4287e-004 3.5037e-003
4.5100e-003 -8.2974e+000 1.5466e-001 8.4534e-001 9.0897e-001 9.1032e-002 6.1035e-005 4.0955e-003 6.4287e-004 3.5137e-003
4.5200e-003 -8.2974e+000 1.5429e-001 8.4571e-001 9.0897e-001 9.1032e-002 5.9369e-005 4.1072e-003 6.4287e-004 3.5237e-003
4.5300e-003 -8.2974e+000 1.5392e-001 8.4608e-001 9.0897e-001 9.1032e-002 5.7702e-005 4.1189e-003 6.4287e-004 3.5337e-003
4.5400e-003 -8.2974e+000 1.5355e-001 8.4645e-001 9.0897e-001 9.1032e-002 5.6036e-005 4.1305e-003 6.4287e-004 3.5437e-003
4.5500e-003 -8.2974e+000 1.5319e-001 8.4681e-001 9.0897e-001 9.1032e-002 5.4370e-005 4.1422e-003 6.4287e-004 3.5537e-003
4.5600e-003 -8.2974e+000 1.5282e-001 8.4718e-001 9.0897e-001 9.1032e-002 5.2704e-005 4.1539e-003 6.4287e-004 3.5637e-003
4.5700e-003 -8.2974e+000 1.5246e-001 8.4754e-001 9.0897e-001 9.1032e-002 5.1038e-005 4.1655e-003 6.4287e-004 3.5737e-003
4.5800e-003 -8.2974e+000 1.5210e-001 8.4790e-001 9.0897e-001 9.1032e-002 4.9371e-005 4.1772e-003 6.4287e-004 3.5837e-003
4.5900e-003 -8.2974e+000 1.5174e-001 8.4826e-001 9.0897e-001 9.1032e-002 4.7705e-005 4.1889e-003 6.4287e-004 3.5937e-003
4.6000e-003 -8.2974e+000 1.5139e-001 8.4861e-001 9.0897e-001 9.1032e-002 4.6039e-005 4.2005e-003 6.4287e-004 3.6037e-003
4.6100e-003 -8.2974e+000 1.5103e-001 8.4897e-001 9.0897e-001 9.1032e-002 4.4373e-005 4.2122e-003 6.4287e-004 3.6137e-003
4.6200e-003 -8.2974e+000 1.5068e-001 8.4932e-001 9.0897e-001 9.1032e-002 4.2707e-005 4.2239e-003 6.4287e-004 3.6237e-003
4.6300e-003 -8.2974e+000 1.5032e-001 8.4968e-001 9.0897e-001 9.1032e-002 4.1040e-005 4.2355e-003 6.4287e-004 3.6337e-003
4.6400e-003 -8.2974e+000 1.4997e-001 8.5003e-001 9.0897e-001 9.1032e-002 3.9374e-005 4.2472e-003 6.4287e-004 3.6437e-003
4.6500e-003 -8.2974e+000 1.4962e-001 8.5038e-001 9.0897e-001 9.1032e-002 3.7708e-005 4.2589e-003 6.4287e-004 3.6537e-003
4.6600e-003 -8.2974e+000 1.4928e-001 8.5072e-001 9.0897e-001 9.1032e-002 3.6042e-005 4.2705e-003 6.4287e-004 3.6637e-003
4.6700e-003 -8.2974e+000 1.4893e-001 8.5107e-001 9.0897e-001 9.1032e-002 3.4376e-005 4.2822e-003 6.4287e-004 3.6737e-003
4.6800e-003 -8.2974e+000 1.4859e-001 8.5141e-001 9.0897e-001 9.1032e-002 3.2709e-005 4.2939e-003 6.4287e-004 3.6837e-003
4.6900e-003 -8.2974e+000 1.4824e-001 8.5176e-001 9.0897e-001 9.1032e-002 3.1043e-005 4.3055e-003 6.4287e-004 3.6937e-003
4.7000e-003 -8.2974e+000 1.4790e-001 8.5210e-001 9.0897e-001 9.1032e-002 2.9377e-005 4.3172e-003 6.4287e-004 3.7037e-003
4.7100e-003 -8.2974e+000 1.4756e-001 8.5244e-001 9.0897e-001 9.1032e-002 2.7711e-005 4.3289e-003 6.4287e-004 3.7137e-003
4.7200e-003 -8.2974e+000 1.4723e-001 8.5277e-001 9.0897e-001 9.1032e-002 2.6045e-005 4.3405e-003 6.4287e-004 3.7237e-003
4.7300e-003 -8.2974e+000 1.4689e-001 8.5311e-001 9.0897e-001 9.1032e-002 2.4378e-005 4.3522e-003 6.4287e-004 3.7337e-003
4.7400e-003 -8.2974e+000 1.4655e-001 8.5345e-001 9.0897e-001 9.1032e-002 2.2712e-005 4.3639e-003 6.4287e-004 3.7437e-003
4.7500e-003 -8.2974e+000 1.4622e-001 8.5378e-001 9.0897e-001 9.1032e-002 2.1046e-005 4.3755e-003 6.4287e-004 3.7537e-003
4.7600e-003 -8.2974e+000 1.4589e-001 8.5411e-001 9.0897e-001 9.1032e-002 1.9380e-005 4.3872e-003 6.4287e-004 3.7637e-003
4.7700e-003 -8.2974e+000 1.4556e-001 8.5444e-001 9.0897e-001 9.1032e-002 1.7714e-005 4.3989e-003 6.4287e-004 3.7737e-003
4.7800e-003 -8.2974e+000 1.4523e-001 8.5477e-001 9.0897e-001 9.1032e-002 1.6047e-005 4.4105e-003 6.4287e-004 3.7837e-003
4.7900e-003 -8.2974e+000 1.4490e-001 8.5510e-001 9.0897e-001 9.1032e-002 1.4381e-005 4.4222e-003 6.4287e-004 3.7937e-003
4.8000e-003 -8.2974e+000 1.4458e-001 8.5542e-001 9.0897e-001 9.1032e-002 1.2715e-005 4.4339e-003 6.4287e-004 3.8037e-003
4.8100e-003 -8.2974e+000 1.4425e-001 8.5575e-001 9.0897e-001 9.1032e-002 1.1049e-005 4.4455e-003 6.4287e-004 3.8137e-003
4.8200e-003 -8.2974e+000 1.4393e-001 8.5607e-001 9.0897e-001 9.1032e-002 9.3825e-006 4.4572e-003 6.4287e-004 3.8237e-003
4.8300e-003 -8.2974e+000 1.4361e-001 8.5639e-001 9.0897e-001 9.1032e-002 7.7163e-006 4.4689e-003 6.4287e-004 3.8337e-003
4.8400e-003 -8.2974e+000 1.4329e-001 8.5671e-001 9.0897e-001 9.1032e-002 6.0501e-006 4.4805e-003 6.4287e-004 3.8437e-003
4.8500e-003 -8.2974e+000 1.4297e-001 8.5703e-001 9.0897e-001 9.1032e-002 4.3839e-006 4.4922e-003 6.4287e-004 3.8537e-003
4.8600e-003 -8.2974e+000 1.4265e-001 8.5735e-001 9.0897e-001 9.1032e-002 2.7177e-006 4.5039e-003 6.4287e-004 3.8637e-003
4.8700e-003 -8.2974e+000 1.4234e-001 8.5766e-001 9.0897e-001 9.1032e-002 1.0515e-006 4.5155e-003 6.4287e-004 3.8737e-003
4.8800e-003 -8.2974e+000 1.4212e-001 8.5788e-001 9.0896e-001 9.1043e-002 1.0000e-010 1.0000e-010 6.4338e-004 3.8836e-003
4.8900e-003 -8.2975e+000 1.4208e-001 8.5792e-001 9.0892e-001 9.1075e-002 1.0000e-010 1.0000e-010 6.4478e-004 3.8934e-003
4.9000e-003 -8.2977e+000 1.4204e-001 8.5796e-001 9.0889e-001 9.1107e-002 1.0000e-010 1.0000e-010 6.4617e-004 3.9031e-003
4.9100e-003 -8.2978e+000 1.4200e-001 8.5800e-001 9.0886e-001 9.1139e-002 1.0000e-010 1.0000e-010 6.4756e-004 3.9129e-003
4.9200e-003 -8.2979e+000 1.4195e-001 8.5805e-001 9.0883e-001 9.1171e-002 1.0000e-010 1.0000e-010 6.4895e-004 3.9226e-003
4.9300e-003 -8.2980e+000 1.4191e-001 8.5809e-001 9.0880e-001 9.1202e-002 1.0000e-010 1.0000e-010 6.5034e-004 3.9324e-003
4.9400e-003 -8.2982e+000 1.4187e-001 8.5813e-001 9.0877e-001 9.1234e-002 1.0000e-010 1.0000e-010 6.5173e-004 3.9422e-003
4.9500e-003 -8.2983e+000 1.4183e-001 8.5817e-001 9.0873e-001 9.1266e-002 1.0000e-010 1.0000e-010 6.5312e-004 3.9519e-003
4.9600e-003 -8.2984e+000 1.4179e-001 8.5821e-001 9.0870e-001 9.1298e-002 1.0000e-010 1.0000e-010 6.5451e-004 3.9617e-003
4.9700e-003 -8.2986e+000 1.4174e-001 8.5826e-001 9.0867e-001 9.1330e-002 1.0000e-010 1.0000e-010 6.5589e-004 3.9714e-003
4.9800e-003 -8.2987e+000 1.4170e-001 8.5830e-001 9.0864e-001 9.1361e-002 1.0000e-010 1.0000e-010 6.5728e-004 3.9812e-003
4.9900e-003 -8.2988e+000 1.4166e-001 8.5834e-001 9.0861e-001 9.1393e-002 1.0000e-010 1.0000e-010 6.5866e-004 3.9909e-003
5.0000e-003 -8.2989e+000 1.4162e-001 8.5838e-001 9.0858e-001 9.1425e-002 1.0000e-010 1.0000e-010 6.6005e-004 4.0007e-003
5.0000e-003 -8.2989e+000 1.4162e-001 8.5838e-001 9.0858e-001 9.1425e-002 1.0000e-010 1.0000e-010 6.6005e-004 4.0007e-003
1.0000e-002 -8.3554e+000 1.2447e-001 8.7553e-001 8.9362e-001 1.0638e-001 1.0000e-010 1.0000e-010 1.2638e-003 8.8897e-003
1.5000e-002 -8.4009e+000 1.1217e-001 8.8783e-001 8.8002e-001 1.1998e-001 1.0000e-010 1.0000e-010 1.7427e-003 1.3794e-002
2.0000e-002 -8.4394e+000 1.0269e-001 8.9731e-001 8.6737e-001 1.3263e-001 1.0000e-010 1.0000e-010 2.1410e-003 1.8708e-002
2.5000e-002 -8.4726e+000 9.5063e-002 9.0494e-001 8.5547e-001 1.4453e-001 1.0000e-010 1.0000e-010 2.4823e-003 2.3630e-002
3.0000e-002 -8.5020e+000 8.8733e-002 9.1127e-001 8.4417e-001 1.5583e-001 1.0000e-010 1.0000e-010 2.7808e-003 2.8558e-002
3.5000e-002 -8.5282e+000 8.3362e-002 9.1664e-001 8.3338e-001 1.6662e-001 1.0000e-010 1.0000e-010 3.0458e-003 3.3492e-002
4.0000e-002 -8.5520e+000 7.8729e-002 9.2127e-001 8.2306e-001 1.7694e-001 1.0000e-010 1.0000e-010 3.2840e-003 3.8429e-002
4.5000e-002 -8.5736e+000 7.4675e-002 9.2532e-001 8.1313e-001 1.8687e-001 1.0000e-010 1.0000e-010 3.5001e-003 4.3370e-002
5.0000e-002 -8.5934e+000 7.1091e-002 9.2891e-001 8.0358e-001 1.9642e-001 1.0000e-010 1.0000e-010 3.6976e-003 4.8315e-002
5.5000e-002 -8.6117e+000 6.7891e-002 9.3211e-001 7.9435e-001 2.0565e-001 1.0000e-010 1.0000e-010 3.8794e-003 5.3262e-002
6.0000e-002 -8.6288e+000 6.5012e-002 9.3499e-001 7.8543e-001 2.1457e-001 1.0000e-010 1.0000e-010 4.0477e-003 5.8212e-002
6.5000e-002 -8.6446e+000 6.2405e-002 9.3760e-001 7.7679e-001 2.2321e-001 1.0000e-010 1.0000e-010 4.2041e-003 6.3165e-002
7.0000e-002 -8.6594e+000 6.0029e-002 9.3997e-001 7.6842e-001 2.3158e-001 1.0000e-010 1.0000e-010 4.3503e-003 6.8119e-002
7.5000e-002 -8.6734e+000 5.7853e-002 9.4215e-001 7.6029e-001 2.3971e-001 1.0000e-010 1.0000e-010 4.4872e-003 7.3076e-002
8.0000e-002 -8.6865e+000 5.5851e-002 9.4415e-001 7.5239e-001 2.4761e-001 1.0000e-010 1.0000e-010 4.6160e-003 7.8034e-002
8.5000e-002 -8.6989e+000 5.4001e-002 9.4600e-001 7.4471e-001 2.5529e-001 1.0000e-010 1.0000e-010 4.7375e-003 8.2993e-002
9.0000e-002 -8.7106e+000 5.2285e-002 9.4771e-001 7.3723e-001 2.6277e-001 1.0000e-010 1.0000e-010 4.8524e-003 8.7955e-002
9.5000e-002 -8.7217e+000 5.0689e-002 9.4931e-001 7.2995e-001 2.7005e-001 1.0000e-010 1.0000e-010 4.9614e-003 9.2917e-002
1.0000e-001 -8.7323e+000 4.9199e-002 9.5080e-001 7.2285e-001 2.7715e-001 1.0000e-010 1.0000e-010 5.0649e-003 9.7881e-002
1.0000e-001 -8.7323e+000 4.9199e-002 9.5080e-001 7.2285e-001 2.7715e-001 1.0000e-010 1.0000e-010 5.0649e-003 9.7881e-002
2.0000e-001 -8.8736e+000 3.1644e-002 9.6836e-001 6.0934e-001 3.9066e-001 1.0000e-010 1.0000e-010 6.4489e-003 1.9734e-001
3.0000e-001 -8.9506e+000 2.3703e-002 9.7630e-001 5.3013e-001 4.6987e-001 1.0000e-010 1.0000e-010 7.2109e-003 2.9700e-001
4.0000e-001 -9.0006e+000 1.9069e-002 9.8093e-001 4.7057e-001 5.2943e-001 1.0000e-010 1.0000e-010 7.7130e-003 3.9676e-001
5.0000e-001 -9.0363e+000 1.6001e-002 9.8400e-001 4.2376e-001 5.7624e-001 1.0000e-010 1.0000e-010 8.0750e-003 4.9658e-001
6.0000e-001 -9.0633e+000 1.3808e-002 9.8619e-001 3.8581e-001 6.1419e-001 1.0000e-010 1.0000e-010 8.3510e-003 5.9643e-001
7.0000e-001 -9.0844e+000 1.2157e-002 9.8784e-001 3.5434e-001 6.4566e-001 1.0000e-010 1.0000e-010 8.5696e-003 6.9632e-001
8.0000e-001 -9.1015e+000 1.0867e-002 9.8913e-001 3.2777e-001 6.7223e-001 1.0000e-010 1.0000e-010 8.7476e-003 7.9622e-001
9.0000e-001 -9.1156e+000 9.8291e-003 9.9017e-001 3.0500e-001 6.9500e-001 1.0000e-010 1.0000e-010 8.8956e-003 8.9614e-001
1.0000e+000 -9.1275e+000 8.9753e-003 9.9102e-001 2.8526e-001 7.1474e-001 1.0000e-010 1.0000e-010 9.0209e-003 9.9607e-001
1.1000e+000 -9.1377e+000 8.2601e-003 9.9174e-001 2.6796e-001 7.3204e-001 1.0000e-010 1.0000e-010 9.1285e-003 1.0960e+000
1.2000e+000 -9.1465e+000 7.6520e-003 9.9235e-001 2.5268e-001 7.4732e-001 1.0000e-010 1.0000e-010 9.2219e-003 1.1960e+000
1.3000e+000 -9.1542e+000 7.1283e-003 9.9287e-001 2.3907e-001 7.6093e-001 1.0000e-010 1.0000e-010 9.3039e-003 1.2959e+000
1.4000e+000 -9.1610e+000 6.6725e-003 9.9333e-001 2.2688e-001 7.7312e-001 1.0000e-010 1.0000e-010 9.3764e-003 1.3959e+000
1.5000e+000 -9.1670e+000 6.2720e-003 9.9373e-001 2.1588e-001 7.8412e-001 1.0000e-010 1.0000e-010 9.4410e-003 1.4958e+000
1.6000e+000 -9.1724e+000 5.9173e-003 9.9408e-001 2.0591e-001 7.9409e-001 1.0000e-010 1.0000e-010 9.4990e-003 1.5958e+000
1.7000e+000 -9.1772e+000 5.6010e-003 9.9440e-001 1.9683e-001 8.0317e-001 1.0000e-010 1.0000e-010 9.5514e-003 1.6958e+000
1.8000e+000 -9.1816e+000 5.3170e-003 9.9468e-001 1.8852e-001 8.1148e-001 1.0000e-010 1.0000e-010 9.5989e-003 1.7957e+000
1.9000e+000 -9.1856e+000 5.0606e-003 9.9494e-001 1.8089e-001 8.1911e-001 1.0000e-010 1.0000e-010 9.6422e-003 1.8957e+000
2.0000e+000 -9.1892e+000 4.8280e-003 9.9517e-001 1.7386e-001 8.2614e-001 1.0000e-010 1.0000e-010 9.6818e-003 1.9957e+000
2.1000e+000 -9.1926e+000 4.6159e-003 9.9538e-001 1.6736e-001 8.3264e-001 1.0000e-010 1.0000e-010 9.7182e-003 2.0957e+000
2.2000e+000 -9.1957e+000 4.4218e-003 9.9558e-001 1.6133e-001 8.3867e-001 1.0000e-010 1.0000e-010 9.7518e-003 2.1956e+000
2.3000e+000 -9.1985e+000 4.2435e-003 9.9576e-001 1.5573e-001 8.4427e-001 1.0000e-010 1.0000e-010 9.7829e-003 2.2956e+000
2.4000e+000 -9.2012e+000 4.0790e-003 9.9592e-001 1.5050e-001 8.4950e-001 1.0000e-010 1.0000e-010 9.8117e-003 2.3956e+000
2.5000e+000 -9.2036e+000 3.9269e-003 9.9607e-001 1.4561e-001 8.5439e-001 1.0000e-010 1.0000e-010 9.8385e-003 2.4956e+000
2.6000e+000 -9.2059e+000 3.7858e-003 9.9621e-001 1.4103e-001 8.5897e-001 1.0000e-010 1.0000e-010 9.8636e-003 2.5956e+000
2.7000e+000 -9.2080e+000 3.6545e-003 9.9635e-001 1.3674e-001 8.6326e-001 1.0000e-010 1.0000e-010 9.8870e-003 2.6956e+000
2.8000e+000 -9.2100e+000 3.5320e-003 9.9647e-001 1.3269e-001 8.6731e-001 1.0000e-010 1.0000e-010 9.9089e-003 2.7955e+000
2.9000e+000 -9.2119e+000 3.4175e-003 9.9658e-001 1.2889e-001 8.7111e-001 1.0000e-010 1.0000e-010 9.9295e-003 2.8955e+000
3.0000e+000 -9.2137e+000 3.3103e-003 9.9669e-001 1.2529e-001 8.7471e-001 1.0000e-010 1.0000e-010 9.9489e-003 2.9955e+000
3.1000e+000 -9.2153e+000 3.2096e-003 9.9679e-001 1.2189e-001 8.7811e-001 1.0000e-010 1.0000e-010 9.9672e-003 3.0955e+000
3.2000e+000 -9.2169e+000 3.1148e-003 9.9689e-001 1.1867e-001 8.8133e-001 1.0000e-010 1.0000e-010 9.9845e-003 3.1955e+000
3.3000e+000 -9.2184e+000 3.0255e-003 9.9697e-001 1.1562e-001 8.8438e-001 1.0000e-010 1.0000e-010 1.0001e-002 3.2955e+000
3.4000e+000 -9.2198e+000 2.9412e-003 9.9706e-001 1.1272e-001 8.8728e-001 1.0000e-010 1.0000e-010 1.0016e-002 3.3955e+000
3.5000e+000 -9.2211e+000 2.8615e-003 9.9714e-001 1.0996e-001 8.9004e-001 1.0000e-010 1.0000e-010 1.0031e-002 3.4955e+000
3.6000e+000 -9.2223e+000 2.7860e-003 9.9721e-001 1.0734e-001 8.9266e-001 1.0000e-010 1.0000e-010 1.0045e-002 3.5955e+000
3.7000e+000 -9.2235e+000 2.7144e-003 9.9729e-001 1.0483e-001 8.9517e-001 1.0000e-010 1.0000e-010 1.0058e-002 3.6954e+000
3.8000e+000 -9.2247e+000 2.6464e-003 9.9735e-001 1.0245e-001 8.9755e-001 1.0000e-010 1.0000e-010 1.0071e-002 3.7954e+000
3.9000e+000 -9.2258e+000 2.5817e-003 9.9742e-001 1.0016e-001 8.9984e-001 1.0000e-010 1.0000e-010 1.0083e-002 3.8954e+000
4.0000e+000 -9.2268e+000 2.5201e-003 9.9748e-001 9.7983e-002 9.0202e-001 1.0000e-010 1.0000e-010 1.0094e-002 3.9954e+000
4.1000e+000 -9.2278e+000 2.4614e-003 9.9754e-001 9.5894e-002 9.0411e-001 1.0000e-010 1.0000e-010 1.0105e-002 4.0954e+000
4.2000e+000 -9.2287e+000 2.4054e-003 9.9759e-001 9.3893e-002 9.0611e-001 1.0000e-010 1.0000e-010 1.0116e-002 4.1954e+000
4.3000e+000 -9.2296e+000 2.3518e-003 9.9765e-001 9.1974e-002 9.0803e-001 1.0000e-010 1.0000e-010 1.0126e-002 4.2954e+000
4.4000e+000 -9.2305e+000 2.3006e-003 9.9770e-001 9.0132e-002 9.0987e-001 1.0000e-010 1.0000e-010 1.0135e-002 4.3954e+000
4.5000e+000 -9.2313e+000 2.2516e-003 9.9775e-001 8.8362e-002 9.1164e-001 1.0000e-010 1.0000e-010 1.0145e-002 4.4954e+000
4.6000e+000 -9.2321e+000 2.2047e-003 9.9780e-001 8.6660e-002 9.1334e-001 1.0000e-010 1.0000e-010 1.0154e-002 4.5954e+000
4.7000e+000 -9.2329e+000 2.1596e-003 9.9784e-001 8.5023e-002 9.1498e-001 1.0000e-010 1.0000e-010 1.0162e-002 4.6954e+000
4.8000e+000 -9.2336e+000 2.1164e-003 9.9788e-001 8.3447e-002 9.1655e-001 1.0000e-010 1.0000e-010 1.0170e-002 4.7954e+000
4.9000e+000 -9.2344e+000 2.0748e-003 9.9793e-001 8.1929e-002 9.1807e-001 1.0000e-010 1.0000e-010 1.0178e-002 4.8954e+000
5.0000e+000 -9.2350e+000 2.0349e-003 9.9797e-001 8.0464e-002 9.1954e-001 1.0000e-010 1.0000e-010 1.0186e-002 4.9954e+000
5.1000e+000 -9.2357e+000 1.9965e-003 9.9800e-001 7.9051e-002 9.2095e-001 1.0000e-010 1.0000e-010 1.0193e-002 5.0954e+000
5.2000e+000 -9.2363e+000 1.9595e-003 9.9804e-001 7.7687e-002 9.2231e-001 1.0000e-010 1.0000e-010 1.0200e-002 5.1954e+000
5.3000e+000 -9.2369e+000 1.9238e-003 9.9808e-001 7.6370e-002 9.2363e-001 1.0000e-010 1.0000e-010 1.0207e-002 5.2954e+000
5.4000e+000 -9.2375e+000 1.8895e-003 9.9811e-001 7.5096e-002 9.2490e-001 1.0000e-010 1.0000e-010 1.0214e-002 5.3954e+000
5.5000e+000 -9.2381e+000 1.8563e-003 9.9814e-001 7.3864e-002 9.2614e-001 1.0000e-010 1.0000e-010 1.0220e-002 5.4953e+000
5.6000e+000 -9.2387e+000 1.8243e-003 9.9818e-001 7.2672e-002 9.2733e-001 1.0000e-010 1.0000e-010 1.0226e-002 5.5953e+000
5.7000e+000 -9.2392e+000 1.7934e-003 9.9821e-001 7.1518e-002 9.2848e-001 1.0000e-010 1.0000e-010 1.0232e-002 5.6953e+000
5.8000e+000 -9.2397e+000 1.7635e-003 9.9824e-001 7.0400e-002 9.2960e-001 1.0000e-010 1.0000e-010 1.0238e-002 5.7953e+000
5.9000e+000 -9.2402e+000 1.7345e-003 9.9827e-001 6.9317e-002 9.3068e-001 1.0000e-010 1.0000e-010 1.0243e-002 5.8953e+000
6.0000e+000 -9.2407e+000 1.7066e-003 9.9829e-001 6.8266e-002 9.3173e-001 1.0000e-010 1.0000e-010 1.0249e-002 5.9953e+000
6.1000e+000 -9.2412e+000 1.6795e-003 9.9832e-001 6.7247e-002 9.3275e-001 1.0000e-010 1.0000e-010 1.0254e-002 6.0953e+000
6.2000e+000 -9.2416e+000 1.6532e-003 9.9835e-001 6.6258e-002 9.3374e-001 1.0000e-010 1.0000e-010 1.0259e-002 6.1953e+000
6.3000e+000 -9.2420e+000 1.6278e-003 9.9837e-001 6.5297e-002 9.3470e-001 1.0000e-010 1.0000e-010 1.0264e-002 6.2953e+000
6.4000e+000 -9.2425e+000 1.6031e-003 9.9840e-001 6.4364e-002 9.3564e-001 1.0000e-010 1.0000e-010 1.0269e-002 6.3953e+000
6.5000e+000 -9.2429e+000 1.5792e-003 9.9842e-001 6.3457e-002 9.3654e-001 1.0000e-010 1.0000e-010 1.0274e-002 6.4953e+000
6.6000e+000 -9.2433e+000 1.5560e-003 9.9844e-001 6.2576e-002 9.3742e-001 1.0000e-010 1.0000e-010 1.0278e-002 6.5953e+000
6.7000e+000 -9.2437e+000 1.5334e-003 9.9847e-001 6.1718e-002 9.3828e-001 1.0000e-010 1.0000e-010 1.0282e-002 6.6953e+000
6.8000e+000 -9.2441e+000 1.5115e-003 9.9849e-001 6.0884e-002 9.3912e-001 1.0000e-010 1.0000e-010 1.0287e-002 6.7953e+000
6.9000e+000 -9.2444e+000 1.4902e-003 9.9851e-001 6.0073e-002 9.3993e-001 1.0000e-010 1.0000e-010 1.0291e-002 6.8953e+000
7.0000e+000 -9.2448e+000 1.4695e-003 9.9853e-001 5.9282e-002 9.4072e-001 1.0000e-010 1.0000e-010 1.0295e-002 6.9953e+000
7.1000e+000 -9.2451e+000 1.4494e-003 9.9855e-001 5.8512e-002 9.4149e-001 1.0000e-010 1.0000e-010 1.0299e-002 7.0953e+000
7.2000e+000 -9.2455e+000 1.4298e-003 9.9857e-001 5.7762e-002 9.4224e-001 1.0000e-010 1.0000e-010 1.0303e-002 7.1953e+000
7.3000e+000 -9.2458e+000 1.4108e-003 9.9859e-001 5.7031e-002 9.4297e-001 1.0000e-010 1.0000e-010 1.0306e-002 7.2953e+000
7.4000e+000 -9.2461e+000 1.3922e-003 9.9861e-001 5.6318e-002 9.4368e-001 1.0000e-010 1.0000e-010 1.0310e-002 7.3953e+000
7.5000e+000 -9.2465e+000 1.3741e-003 9.9863e-001 5.5623e-002 9.4438e-001 1.0000e-010 1.0000e-010 1.0314e-002 7.4953e+000
7.6000e+000 -9.2468e+000 1.3565e-003 9.9864e-001 5.4944e-002 9.4506e-001 1.0000e-010 1.0000e-010 1.0317e-002 7.5953e+000
7.7000e+000 -9.2471e+000 1.3393e-003 9.9866e-001 5.4282e-002 9.4572e-001 1.0000e-010 1.0000e-010 1.0320e-002 7.6953e+000
7.8000e+000 -9.2474e+000 1.3226e-003 9.9868e-001 5.3636e-002 9.4636e-001 1.0000e-010 1.0000e-010 1.0324e-002 7.7953e+000
7.9000e+000 -9.2476e+000 1.3063e-003 9.9869e-001 5.3005e-002 9.4699e-001 1.0000e-010 1.0000e-010 1.0327e-002 7.8953e+000
8.0000e+000 -9.2479e+000 1.2903e-003 9.9871e-001 5.2389e-002 9.4761e-001 1.0000e-010 1.0000e-010 1.0330e-002 7.9953e+000
8.1000e+000 -9.2482e+000 1.2748e-003 9.9873e-001 5.1787e-002 9.4821e-001 1.0000e-010 1.0000e-010 1.0333e-002 8.0953e+000
8.2000e+000 -9.2485e+000 1.2596e-003 9.9874e-001 5.1199e-002 9.4880e-001 1.0000e-010 1.0000e-010 1.0336e-002 8.1953e+000
8.3000e+000 -9.2487e+000 1.2448e-003 9.9876e-001 5.0623e-002 9.4938e-001 1.0000e-010 1.0000e-010 1.0339e-002 8.2953e+000
8.4000e+000 -9.2490e+000 1.2303e-003 9.9877e-001 5.0061e-002 9.4994e-001 1.0000e-010 1.0000e-010 1.0342e-002 8.3953e+000
8.5000e+000 -9.2492e+000 1.2162e-003 9.9878e-001 4.9511e-002 9.5049e-001 1.0000e-010 1.0000e-010 1.0345e-002 8.4953e+000
8.6000e+000 -9.2495e+000 1.2024e-003 9.9880e-001 4.8973e-002 9.5103e-001 1.0000e-010 1.0000e-010 1.0347e-002 8.5953e+000
8.7000e+000 -9.2497e+000 1.1889e-003 9.9881e-001 4.8447e-002 9.5155e-001 1.0000e-010 1.0000e-010 1.0350e-002 8.6953e+000
8.8000e+000 -9.2499e+000 1.1757e-003 9.9882e-001 4.7931e-002 9.5207e-001 1.0000e-010 1.0000e-010 1.0353e-002 8.7953e+000
8.9000e+000 -9.2502e+000 1.1628e-003 9.9884e-001 4.7427e-002 9.5257e-001 1.0000e-010 1.0000e-010 1.0355e-002 8.8953e+000
9.0000e+000 -9.2504e+000 1.1501e-003 9.9885e-001 4.6933e-002 9.5307e-001 1.0000e-010 1.0000e-010 1.0358e-002 8.9953e+000
9.1000e+000 -9.2506e+000 1.1378e-003 9.9886e-001 4.6449e-002 9.5355e-001 1.0000e-010 1.0000e-010 1.0360e-002 9.0953e+000
9.2000e+000 -9.2508e+000 1.1257e-003 9.9887e-001 4.5975e-002 9.5402e-001 1.0000e-010 1.0000e-010 1.0363e-002 9.1953e+000
9.3000e+000 -9.2510e+000 1.1138e-003 9.9889e-001 4.5511e-002 9.5449e-001 1.0000e-010 1.0000e-010 1.0365e-002 9.2953e+000
9.4000e+000 -9.2512e+000 1.1022e-003 9.9890e-001 4.5056e-002 9.5494e-001 1.0000e-010 1.0000e-010 1.0367e-002 9.3953e+000
9.5000e+000 -9.2514e+000 1.0909e-003 9.9891e-001 4.4610e-002 9.5539e-001 1.0000e-010 1.0000e-010 1.0369e-002 9.4953e+000
9.6000e+000 -9.2516e+000 1.0797e-003 9.9892e-001 4.4173e-002 9.5583e-001 1.0000e-010 1.0000e-010 1.0372e-002 9.5953e+000
9.7000e+000 -9.2518e+000 1.0688e-003 9.9893e-001 4.3744e-002 9.5626e-001 1.0000e-010 1.0000e-010 1.0374e-002 9.6953e+000
9.8000e+000 -9.2520e+000 1.0582e-003 9.9894e-001 4.3324e-002 9.5668e-001 1.0000e-010 1.0000e-010 1.0376e-002 9.7953e+000
9.9000e+000 -9.2522e+000 1.0477e-003 9.9895e-001 4.2911e-002 9.5709e-001 1.0000e-010 1.0000e-010 1.0378e-002 9.8952e+000
1.0000e+001 -9.2524e+000 1.0374e-003 9.9896e-001 4.2507e-002 9.5749e-001 1.0000e-010 1.0000e-010 1.0380e-002 9.9952e+000

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phreeqc3-examples/examples_pc/ex11.out
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@ -1,214 +0,0 @@
Input file: ..\examples\ex11
Output file: ex11.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 11.--Transport and cation exchange.
SOLUTION 0 CaCl2
units mmol/kgw
temp 25.0
pH 7.0 charge
pe 12.5 O2(g) -0.68
Ca 0.6
Cl 1.2
SOLUTION 1-40 Initial solution for column
units mmol/kgw
temp 25.0
pH 7.0 charge
pe 12.5 O2(g) -0.68
Na 1.0
K 0.2
N(5) 1.2
END
-----
TITLE
-----
Example 11.--Transport and cation exchange.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0. CaCl2
-----------------------------Solution composition------------------------------
Elements Molality Moles
Ca 6.000e-004 6.000e-004
Cl 1.200e-003 1.200e-003
----------------------------Description of solution----------------------------
pH = 6.995 Charge balance
pe = 13.632 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 155
Density (g/cm3) = 0.99710
Volume (L) = 1.00298
Activity of water = 1.000
Ionic strength = 1.800e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 6.950e-020
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 4.519e-018
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110124e+002
Total O = 5.550675e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.058e-007 1.012e-007 -6.976 -6.995 -0.019 0.00
OH- 1.049e-007 1.000e-007 -6.979 -7.000 -0.021 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
Ca 6.000e-004
Ca+2 6.000e-004 4.983e-004 -3.222 -3.302 -0.081 -18.10
CaOH+ 8.569e-010 8.174e-010 -9.067 -9.088 -0.020 (0)
Cl 1.200e-003
Cl- 1.200e-003 1.144e-003 -2.921 -2.941 -0.021 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61
O(0) 5.351e-004
O2 2.675e-004 2.676e-004 -3.573 -3.572 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000.
Initial solution 1. Initial solution for column
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 2.000e-004 2.000e-004
N(5) 1.200e-003 1.200e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.630 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 146
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.200e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = -9.247e-019
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -9.243e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.551035e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.045e-007 1.007e-007 -6.981 -6.997 -0.016 0.00
OH- 1.045e-007 1.005e-007 -6.981 -6.998 -0.017 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61
K 2.000e-004
K+ 2.000e-004 1.923e-004 -3.699 -3.716 -0.017 9.01
N(5) 1.200e-003
NO3- 1.200e-003 1.154e-003 -2.921 -2.938 -0.017 29.53
Na 1.000e-003
Na+ 1.000e-003 9.621e-004 -3.000 -3.017 -0.017 -1.38
NaOH 9.666e-021 9.668e-021 -20.015 -20.015 0.000 (0)
O(0) 5.351e-004
O2 2.676e-004 2.676e-004 -3.573 -3.572 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
EXCHANGE 1-40
equilibrate 1
X 0.0011
COPY cell 1 101
END
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.100e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 5.507e-004 5.507e-004 5.006e-001 -0.017
NaX 5.493e-004 5.493e-004 4.994e-001 -0.017
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
ADVECTION
cells 40
shifts 100
punch_cells 40
punch_frequency 1
print_cells 40
print_frequency 20
PRINT
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
SSQD for Cl after 2 Pore Volumes: 7.985703293728e-005 (mmol/L)^2
-------------------------------
End of Run after 6.718 Seconds.
-------------------------------

101
phreeqc3-examples/examples_pc/ex11adv.sel
View File

@ -1,101 +0,0 @@
step Na Cl K Ca Pore_vol
1 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.7500e-002
2 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.2500e-002
3 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.7500e-002
4 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.1250e-001
5 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.3750e-001
6 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.6250e-001
7 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.8750e-001
8 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.1250e-001
9 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.3750e-001
10 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.6250e-001
11 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.8750e-001
12 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.1250e-001
13 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.3750e-001
14 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.6250e-001
15 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.8750e-001
16 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.1250e-001
17 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.3750e-001
18 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.6250e-001
19 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 4.8750e-001
20 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.1250e-001
21 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.3750e-001
22 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.6250e-001
23 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 5.8750e-001
24 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.1250e-001
25 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.3750e-001
26 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.6250e-001
27 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.8750e-001
28 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.1250e-001
29 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.3750e-001
30 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.6250e-001
31 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 7.8750e-001
32 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.1250e-001
33 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.3750e-001
34 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.6250e-001
35 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.8750e-001
36 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.1250e-001
37 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.3750e-001
38 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.6250e-001
39 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 9.8750e-001
40 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0125e+000
41 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0375e+000
42 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0625e+000
43 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.0875e+000
44 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1125e+000
45 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1375e+000
46 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1625e+000
47 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.1875e+000
48 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2125e+000
49 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2375e+000
50 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2625e+000
51 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.2875e+000
52 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3125e+000
53 1.0000e-003 1.2000e-003 2.0000e-004 0.0000e+000 1.3375e+000
54 9.9998e-004 1.2000e-003 2.0002e-004 0.0000e+000 1.3625e+000
55 9.9993e-004 1.2000e-003 2.0007e-004 0.0000e+000 1.3875e+000
56 9.9969e-004 1.2000e-003 2.0031e-004 0.0000e+000 1.4125e+000
57 9.9860e-004 1.2000e-003 2.0140e-004 0.0000e+000 1.4375e+000
58 9.9376e-004 1.2000e-003 2.0624e-004 0.0000e+000 1.4625e+000
59 9.7266e-004 1.2000e-003 2.2734e-004 0.0000e+000 1.4875e+000
60 8.8947e-004 1.2000e-003 3.1053e-004 0.0000e+000 1.5125e+000
61 6.5396e-004 1.2000e-003 5.4604e-004 0.0000e+000 1.5375e+000
62 3.1876e-004 1.2000e-003 8.8124e-004 0.0000e+000 1.5625e+000
63 1.0663e-004 1.2000e-003 1.0934e-003 0.0000e+000 1.5875e+000
64 2.9829e-005 1.2000e-003 1.1702e-003 0.0000e+000 1.6125e+000
65 7.8763e-006 1.2000e-003 1.1921e-003 1.2216e-027 1.6375e+000
66 2.0460e-006 1.2000e-003 1.1980e-003 1.8112e-025 1.6625e+000
67 5.2878e-007 1.2000e-003 1.1995e-003 2.6557e-023 1.6875e+000
68 1.3629e-007 1.2000e-003 1.1999e-003 3.9376e-021 1.7125e+000
69 3.5021e-008 1.2000e-003 1.2000e-003 5.8912e-019 1.7375e+000
70 8.9558e-009 1.2000e-003 1.2000e-003 8.8181e-017 1.7625e+000
71 2.2719e-009 1.2000e-003 1.2000e-003 1.3080e-014 1.7875e+000
72 5.6835e-010 1.2000e-003 1.2000e-003 1.9126e-012 1.8125e+000
73 1.3869e-010 1.2000e-003 1.2000e-003 2.7576e-010 1.8375e+000
74 3.2281e-011 1.2000e-003 1.1999e-003 3.9374e-008 1.8625e+000
75 6.7673e-012 1.2000e-003 1.1890e-003 5.4946e-006 1.8875e+000
76 8.0510e-013 1.2000e-003 7.0494e-004 2.4753e-004 1.9125e+000
77 2.1968e-014 1.2000e-003 9.6078e-005 5.5196e-004 1.9375e+000
78 4.1771e-016 1.2000e-003 9.1268e-006 5.9544e-004 1.9625e+000
79 7.6748e-018 1.2000e-003 8.3782e-007 5.9958e-004 1.9875e+000
80 1.4057e-019 1.2000e-003 7.6671e-008 5.9996e-004 2.0125e+000
81 2.5740e-021 1.2000e-003 7.0147e-009 6.0000e-004 2.0375e+000
82 4.7052e-023 1.2000e-003 6.4179e-010 6.0000e-004 2.0625e+000
83 8.2642e-025 1.2000e-003 5.8721e-011 6.0000e-004 2.0875e+000
84 0.0000e+000 1.2000e-003 5.3731e-012 6.0000e-004 2.1125e+000
85 0.0000e+000 1.2000e-003 4.9168e-013 6.0000e-004 2.1375e+000
86 0.0000e+000 1.2000e-003 4.4995e-014 6.0000e-004 2.1625e+000
87 0.0000e+000 1.2000e-003 4.1178e-015 6.0000e-004 2.1875e+000
88 0.0000e+000 1.2000e-003 3.7688e-016 6.0000e-004 2.2125e+000
89 0.0000e+000 1.2000e-003 3.4497e-017 6.0000e-004 2.2375e+000
90 0.0000e+000 1.2000e-003 3.1579e-018 6.0000e-004 2.2625e+000
91 0.0000e+000 1.2000e-003 2.8916e-019 6.0000e-004 2.2875e+000
92 0.0000e+000 1.2000e-003 2.6481e-020 6.0000e-004 2.3125e+000
93 0.0000e+000 1.2000e-003 2.4260e-021 6.0000e-004 2.3375e+000
94 0.0000e+000 1.2000e-003 2.2286e-022 6.0000e-004 2.3625e+000
95 0.0000e+000 1.2000e-003 2.0929e-023 6.0000e-004 2.3875e+000
96 0.0000e+000 1.2000e-003 1.9254e-024 6.0000e-004 2.4125e+000
97 0.0000e+000 1.2000e-003 1.5833e-025 6.0000e-004 2.4375e+000
98 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.4625e+000
99 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.4875e+000
100 0.0000e+000 1.2000e-003 0.0000e+000 6.0000e-004 2.5125e+000

102
phreeqc3-examples/examples_pc/ex11trn.sel
View File

@ -1,102 +0,0 @@
step Na Cl K Ca Pore_vol
0 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.250000000000e-002
1 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 3.750000000000e-002
2 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 6.250000000000e-002
3 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 8.750000000000e-002
4 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.125000000000e-001
5 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.375000000000e-001
6 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.625000000000e-001
7 1.000000000001e-003 0.000000000000e+000 2.000000000001e-004 0.000000000000e+000 1.875000000000e-001
8 1.000000000001e-003 3.099695935216e-022 2.000000000001e-004 0.000000000000e+000 2.125000000000e-001
9 1.000000000001e-003 1.500932742251e-017 2.000000000001e-004 0.000000000000e+000 2.375000000000e-001
10 1.000000000001e-003 6.337810922006e-015 2.000000000001e-004 0.000000000000e+000 2.625000000000e-001
11 1.000000000001e-003 4.494806192987e-013 2.000000000001e-004 0.000000000000e+000 2.875000000000e-001
12 1.000000000001e-003 1.148716183077e-011 2.000000000001e-004 0.000000000000e+000 3.125000000000e-001
13 1.000000000001e-003 1.502206811162e-010 2.000000000001e-004 0.000000000000e+000 3.375000000000e-001
14 1.000000000001e-003 1.222542811929e-009 2.000000000001e-004 0.000000000000e+000 3.625000000000e-001
15 1.000000000001e-003 6.992469583308e-009 2.000000000001e-004 0.000000000000e+000 3.875000000000e-001
16 1.000000000001e-003 3.048043440204e-008 2.000000000001e-004 0.000000000000e+000 4.125000000000e-001
17 1.000000000001e-003 1.071736884873e-007 2.000000000001e-004 0.000000000000e+000 4.375000000000e-001
18 1.000000000000e-003 3.167880505853e-007 2.000000000002e-004 0.000000000000e+000 4.625000000000e-001
19 1.000000000000e-003 8.119152403754e-007 2.000000000007e-004 0.000000000000e+000 4.875000000000e-001
20 9.999999999972e-004 1.847753783998e-006 2.000000000035e-004 0.000000000000e+000 5.125000000000e-001
21 9.999999999830e-004 3.804229075472e-006 2.000000000176e-004 0.000000000000e+000 5.375000000000e-001
22 9.999999999208e-004 7.191769366241e-006 2.000000000797e-004 0.000000000000e+000 5.625000000000e-001
23 9.999999996781e-004 1.263506022269e-005 2.000000003223e-004 0.000000000000e+000 5.875000000000e-001
24 9.999999988273e-004 2.083413717052e-005 2.000000011729e-004 0.000000000000e+000 6.125000000000e-001
25 9.999999961122e-004 3.250742767477e-005 2.000000038878e-004 0.000000000000e+000 6.375000000000e-001
26 9.999999881427e-004 4.832522920501e-005 2.000000118569e-004 0.000000000000e+000 6.625000000000e-001
27 9.999999664319e-004 6.884373211786e-005 2.000000335672e-004 0.000000000000e+000 6.875000000000e-001
28 9.999999111043e-004 9.444901160170e-005 2.000000888942e-004 0.000000000000e+000 7.125000000000e-001
29 9.999997782999e-004 1.253179893804e-004 2.000002216979e-004 0.000000000000e+000 7.375000000000e-001
30 9.999994762263e-004 1.614000573128e-004 2.000005237707e-004 0.000000000000e+000 7.625000000000e-001
31 9.999988216501e-004 2.024196971827e-004 2.000011783459e-004 0.000000000000e+000 7.875000000000e-001
32 9.999974639175e-004 2.478976466357e-004 2.000025360775e-004 0.000000000000e+000 8.125000000000e-001
33 9.999947567692e-004 2.971862880203e-004 2.000052432246e-004 0.000000000000e+000 8.375000000000e-001
34 9.999895484274e-004 3.495140484271e-004 2.000104515652e-004 0.000000000000e+000 8.625000000000e-001
35 9.999798465382e-004 4.040335770958e-004 2.000201534531e-004 0.000000000000e+000 8.875000000000e-001
36 9.999622949284e-004 4.598690859738e-004 2.000377050616e-004 0.000000000000e+000 9.125000000000e-001
37 9.999313715113e-004 5.161592448413e-004 2.000686284774e-004 0.000000000000e+000 9.375000000000e-001
38 9.998781779374e-004 5.720931802481e-004 2.001218220501e-004 0.000000000000e+000 9.625000000000e-001
39 9.997886375303e-004 6.269382550201e-004 2.002113624559e-004 0.000000000000e+000 9.875000000000e-001
40 9.996408433271e-004 6.800592808306e-004 2.003591566578e-004 0.000000000000e+000 1.012500000000e+000
41 9.994011963729e-004 7.309295762310e-004 2.005988036109e-004 0.000000000000e+000 1.037500000000e+000
42 9.990188398101e-004 7.791348087954e-004 2.009811601725e-004 0.000000000000e+000 1.062500000000e+000
43 9.984177243126e-004 8.243708674738e-004 2.015822756690e-004 0.000000000000e+000 1.087500000000e+000
44 9.974854440168e-004 8.664371340722e-004 2.025145559638e-004 0.000000000000e+000 1.112500000000e+000
45 9.960577965258e-004 9.052265038214e-004 2.039422034539e-004 0.000000000000e+000 1.137500000000e+000
46 9.938979448316e-004 9.407133877474e-004 2.061020551473e-004 0.000000000000e+000 1.162500000000e+000
47 9.906693148669e-004 9.729407531490e-004 2.093306851112e-004 0.000000000000e+000 1.187500000000e+000
48 9.859023902705e-004 1.002007055045e-003 2.140976097070e-004 0.000000000000e+000 1.212500000000e+000
49 9.789581361193e-004 1.028053705196e-003 2.210418638576e-004 0.000000000000e+000 1.237500000000e+000
50 9.689960048222e-004 1.051253532900e-003 2.310039951541e-004 0.000000000000e+000 1.262500000000e+000
51 9.549633447186e-004 1.071800523378e-003 2.450366552573e-004 0.000000000000e+000 1.287500000000e+000
52 9.356347670748e-004 1.089900980030e-003 2.643652329006e-004 0.000000000000e+000 1.312500000000e+000
53 9.097384638197e-004 1.105766147279e-003 2.902615361554e-004 0.000000000000e+000 1.337500000000e+000
54 8.761960899943e-004 1.119606249492e-003 3.238039099805e-004 0.000000000000e+000 1.362500000000e+000
55 8.344533301387e-004 1.131625845338e-003 3.655466698358e-004 0.000000000000e+000 1.387500000000e+000
56 7.847919650465e-004 1.142020362045e-003 4.152080349277e-004 0.000000000000e+000 1.412500000000e+000
57 7.284538372957e-004 1.150973656035e-003 4.715461626783e-004 3.527692741319e-028 1.437500000000e+000
58 6.674661295234e-004 1.158656441393e-003 5.325338704504e-004 4.210831831453e-026 1.462500000000e+000
59 6.042301758585e-004 1.165225432016e-003 5.957698241152e-004 2.111264373326e-024 1.487500000000e+000
60 5.410707042909e-004 1.170823053923e-003 6.589292956826e-004 9.153155082440e-023 1.512500000000e+000
61 4.799177066713e-004 1.175577598779e-003 7.200822933022e-004 3.514330819332e-021 1.537500000000e+000
62 4.221746364525e-004 1.179603706071e-003 7.778253635208e-004 1.207213311877e-019 1.562500000000e+000
63 3.687296865692e-004 1.183003078325e-003 8.312703134040e-004 3.694071117279e-018 1.587500000000e+000
64 3.200378094467e-004 1.185865350144e-003 8.799621905262e-004 1.035721708115e-016 1.612500000000e+000
65 2.762284431582e-004 1.188269047043e-003 9.237715568096e-004 2.657316464038e-015 1.637500000000e+000
66 2.371960440987e-004 1.190282583741e-003 9.628039557489e-004 6.272120644407e-014 1.662500000000e+000
67 2.026802660672e-004 1.191965263409e-003 9.973197310975e-004 1.404108201922e-012 1.687500000000e+000
68 1.723175379747e-004 1.193368249524e-003 1.027682402579e-003 2.970943171749e-011 1.712500000000e+000
69 1.456986526359e-004 1.194535490348e-003 1.054300174199e-003 5.865691823966e-010 1.737500000000e+000
70 1.223834694918e-004 1.195504582883e-003 1.077593516921e-003 1.150677987014e-008 1.762500000000e+000
71 1.019262303177e-004 1.196307568530e-003 1.097657241054e-003 2.082643003519e-007 1.787500000000e+000
72 8.381480436881e-005 1.196971656898e-003 1.109525476374e-003 3.329859614993e-006 1.812500000000e+000
73 6.668225222801e-005 1.197519877321e-003 1.024937206827e-003 5.419027046048e-005 1.837500000000e+000
74 5.053198367582e-005 1.197971659937e-003 7.350507107303e-004 2.072086527883e-004 1.862500000000e+000
75 3.879701357350e-005 1.198343349752e-003 5.356918142845e-004 3.127555860648e-004 1.887500000000e+000
76 3.007678322670e-005 1.198648658204e-003 4.021188008103e-004 3.839022079768e-004 1.912500000000e+000
77 2.344463549430e-005 1.198899057198e-003 3.068522371389e-004 4.348515636799e-004 1.937500000000e+000
78 1.834047972256e-005 1.199104120993e-003 2.366187847907e-004 4.725203677407e-004 1.962500000000e+000
79 1.438416333535e-005 1.199271821252e-003 1.838015689043e-004 5.009071338781e-004 1.987500000000e+000
80 1.130287552711e-005 1.199408780437e-003 1.435541337109e-004 5.225714953794e-004 2.012500000000e+000
81 8.894854153711e-006 1.199520488471e-003 1.125953626036e-004 5.392548916201e-004 2.037500000000e+000
82 7.008145850465e-006 1.199611487222e-003 8.861328634960e-005 5.521892838990e-004 2.062500000000e+000
83 5.526939767580e-006 1.199685527005e-003 6.993373976949e-005 5.622696602307e-004 2.087500000000e+000
84 4.362237388404e-006 1.199745698858e-003 5.532050326425e-005 5.701586296731e-004 2.112500000000e+000
85 3.445231625382e-006 1.199794545990e-003 4.384740221976e-005 5.763536830769e-004 2.137500000000e+000
86 2.722483623308e-006 1.199834157394e-003 3.481279240958e-005 5.812323619832e-004 2.162500000000e+000
87 2.152343733976e-006 1.199866246232e-003 2.768046311915e-005 5.850835965731e-004 2.187500000000e+000
88 1.702259901847e-006 1.199892215323e-003 2.203774543333e-005 5.881299973322e-004 2.212500000000e+000
89 1.346733078473e-006 1.199913211686e-003 1.756522033457e-005 5.905440232933e-004 2.237500000000e+000
90 1.065752199178e-006 1.199930171882e-003 1.401446577099e-005 5.924598910148e-004 2.262500000000e+000
91 8.435890596762e-007 1.199943859609e-003 1.119149962938e-005 5.939824556553e-004 2.287500000000e+000
92 6.678659093891e-007 1.199954896813e-003 8.944331671077e-006 5.951939012097e-004 2.312500000000e+000
93 5.288312745244e-007 1.199963789378e-003 7.153523666312e-006 5.961588225295e-004 2.337500000000e+000
94 4.187957413792e-007 1.199970948301e-003 5.724978919780e-006 5.969281126694e-004 2.362500000000e+000
95 3.316912255868e-007 1.199976707113e-003 4.584400973310e-006 5.975419539005e-004 2.387500000000e+000
96 2.627259549300e-007 1.199981336185e-003 3.673012860394e-006 5.980321305923e-004 2.412500000000e+000
97 2.081138873747e-007 1.199985054462e-003 2.944235323438e-006 5.984238253946e-004 2.437500000000e+000
98 1.648621779638e-007 1.199988039067e-003 2.361099156253e-006 5.987370193329e-004 2.462500000000e+000
99 1.306040218440e-007 1.199990433149e-003 1.894222603352e-006 5.989875866874e-004 2.487500000000e+000
100 1.034670378514e-007 1.199992352295e-003 1.520225735430e-006 5.991881536133e-004 2.512500000000e+000

58
phreeqc3-examples/examples_pc/ex12.out
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@ -1,58 +0,0 @@
Input file: ..\examples\ex12
Output file: ex12.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 12.--Advective and diffusive transport of heat and solutes.
Two different boundary conditions at column ends.
After diffusion temperature should equal Na-conc in mmol/l.
SOLUTION 0 24.0 mM KNO3
units mol/kgw
temp 0 # Incoming solution 0C
pH 7.0
pe 12.0 O2(g) -0.67
K 24.e-3
N(5) 24.e-3
SOLUTION 1-60 0.001 mM KCl
units mol/kgw
temp 25 # Column is at 25C
pH 7.0
pe 12.0 O2(g) -0.67
K 1e-6
Cl 1e-6
EXCHANGE_SPECIES
Na+ + X- = NaX
log_k 0.0
gamma 4.0 0.075
H+ + X- = HX
log_k -99.
gamma 9.0 0.0
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-60
KX 0.048
PRINT
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
-------------------------------
End of Run after 2.971 Seconds.
-------------------------------

124
phreeqc3-examples/examples_pc/ex12.sel
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@ -1,124 +0,0 @@
dist_x temp Na_mmol K_mmol Cl_mmol
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
-99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
0.499999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.16666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.49999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.83332 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.1666 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
19.1666 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.166667 2.173421535788e+001 2.173403615953e+001 2.265963837555e+000 2.269804797032e+001
0.499999 1.732877881413e+001 1.732819001087e+001 6.671809981454e+000 2.011807085411e+001
0.833333 1.328084086748e+001 1.327978568452e+001 1.072021430460e+001 1.760856603201e+001
1.16667 9.764795286473e+000 9.763307030562e+000 1.423669295684e+001 1.521227157403e+001
1.5 6.876991640216e+000 6.875215357889e+000 1.712478462909e+001 1.296595961048e+001
1.83333 4.633455928133e+000 4.631602980036e+000 1.936839700748e+001 1.089879733960e+001
2.16666 2.983966658034e+000 2.982242889554e+000 2.101775709911e+001 9.031344427758e+000
2.5 1.835677067050e+000 1.834226374329e+000 2.216577361581e+001 7.375229710892e+000
2.83333 1.078314727713e+000 1.077198297055e+000 2.292280169465e+001 5.933476222831e+000
3.16666 6.047305557783e-001 6.039382767761e-001 2.339606171644e+001 4.701379781811e+000
3.5 3.237709470080e-001 3.232490525503e-001 2.367675094204e+001 3.667800399947e+000
3.83333 1.655104664086e-001 1.651896627897e-001 2.383481033299e+001 2.816701882840e+000
4.16666 8.080257204240e-002 8.061777228930e-002 2.391938222449e+001 2.128773573943e+000
4.5 3.768568646672e-002 3.758557520054e-002 2.396241442239e+001 1.582986272151e+000
4.83333 1.679767756894e-002 1.674652868007e-002 2.398325346955e+001 1.157966472261e+000
5.16666 7.158752063679e-003 7.134045497620e-003 2.399286595322e+001 8.331126368287e-001
5.49999 2.918449214332e-003 2.907143227833e-003 2.399709285586e+001 5.894176946317e-001
5.83333 1.138722696040e-003 1.133812458916e-003 2.399886618691e+001 4.099979928610e-001
6.16666 4.254688736287e-004 4.234417516094e-004 2.399957655782e+001 2.803568840115e-001
6.49999 1.523139982618e-004 1.515173747096e-004 2.399984848233e+001 1.884293356558e-001
6.83333 5.227267557720e-005 5.197429139395e-005 2.399994802552e+001 1.244625136568e-001
7.16666 1.720732480116e-005 1.710067670520e-005 2.399998289920e+001 8.078763518345e-002
7.49999 5.436192373459e-006 5.399779934586e-006 2.399999460014e+001 5.153271367641e-002
7.83333 1.649130959657e-006 1.637243309840e-006 2.399999836271e+001 3.231654723603e-002
8.16666 4.806491381349e-007 4.769346821472e-007 2.399999952303e+001 1.995365519780e-002
8.49999 1.346725366297e-007 1.335606126723e-007 2.399999986642e+001 1.218958904147e-002
8.83332 3.634765898121e-008 3.602791823423e-008 2.399999996396e+001 7.477287155023e-003
9.16666 9.688623034758e-009 9.597779740065e-009 2.399999999039e+001 4.798487469932e-003
9.49999 3.521368975345e-009 3.486220156105e-009 2.399999999651e+001 3.529761276500e-003
9.83332 5.266906600210e-009 5.215746665698e-009 2.399999999478e+001 3.350250040814e-003
10.1667 1.826871464229e-008 1.810246236093e-008 2.399999998189e+001 4.187235208024e-003
10.5 6.734356349056e-008 6.676736130756e-008 2.399999993322e+001 6.195716013747e-003
10.8333 2.402639314420e-007 2.383343344210e-007 2.399999976165e+001 9.768664012917e-003
11.1667 8.242843018529e-007 8.180891038318e-007 2.399999918189e+001 1.557505013534e-002
11.5 2.716922549622e-006 2.697877246438e-006 2.399999730208e+001 2.462264894634e-002
11.8333 8.598959192629e-006 8.542946811720e-006 2.399999145699e+001 3.834165440468e-002
12.1667 2.611819663843e-005 2.596074261954e-005 2.399997403917e+001 5.868305693641e-002
12.5 7.608967015818e-005 7.566701713315e-005 2.399992433285e+001 8.822247450093e-002
12.8333 2.124941138159e-004 2.114118443699e-004 2.399978858795e+001 1.302558794728e-001
13.1667 5.685367828663e-004 5.658959578912e-004 2.399943410375e+001 1.888688939336e-001
13.5 1.456506511045e-003 1.450373186455e-003 2.399854962640e+001 2.689568433448e-001
13.8333 3.570772369452e-003 3.557230844913e-003 2.399644276858e+001 3.761696764497e-001
14.1667 8.372702446682e-003 8.344318206136e-003 2.399165568100e+001 5.167554989985e-001
14.5 1.876668623423e-002 1.871028305844e-002 2.398128971588e+001 6.972801618689e-001
14.8333 4.018855158439e-002 4.008246068967e-002 2.395991753791e+001 9.242091443375e-001
15.1667 8.218587185627e-002 8.199729505439e-002 2.391800270314e+001 1.203352315082e+000
15.5 1.604262488969e-001 1.601100284622e-001 2.383988996926e+001 1.539191520807e+000
15.8333 2.987859018573e-001 2.982865096982e-001 2.370171348749e+001 1.934133647610e+000
16.1667 5.307585250720e-001 5.300169112808e-001 2.346998308535e+001 2.387754908516e+000
16.5 8.989956902916e-001 8.979611507920e-001 2.310203884529e+001 2.896121734262e+000
16.8333 1.451582042996e+000 1.450226361435e+000 2.254977363415e+001 3.451285434097e+000
17.1666 2.233972730862e+000 2.232300602858e+000 2.176769939235e+001 4.041047732556e+000
17.5 3.276610346604e+000 3.274658958315e+000 2.072534103672e+001 4.649079608372e+000
17.8333 4.580032365347e+000 4.577856581102e+000 1.942214341403e+001 5.255445898750e+000
18.1666 6.101263069883e+000 6.098911107783e+000 1.790108888776e+001 5.837544906620e+000
18.5 7.746550873541e+000 7.744044086566e+000 1.625595590971e+001 6.371420572377e+000
18.8333 9.375124349924e+000 9.372456106620e+000 1.462754389061e+001 6.833351769762e+000
19.1666 1.081616435699e+001 1.081332243661e+001 1.318667756165e+001 7.201577340309e+000
19.5 1.189711477283e+001 1.189411416970e+001 1.210588582944e+001 7.457984760702e+000
19.8333 1.247718192302e+001 1.247408415259e+001 1.152591584704e+001 7.589581188880e+000

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@ -1,171 +0,0 @@
Input file: ..\examples\ex12a
Output file: ex12a.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 12a.--Advective and diffusive transport of heat and solutes.
Constant boundary condition at one end, closed at other.
The problem is designed so that temperature should equal Na-conc
(in mmol/kgw) after diffusion. Compares with analytical solution
for 20-cell and 60-cell models.
EXCHANGE_SPECIES
Na+ + X- = NaX
log_k 0.0
gamma 4.0 0.075
H+ + X- = HX
log_k -99.
gamma 9.0 0.0
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
units mol/kgw
temp 24
pH 7.0
pe 12.0 O2(g) -0.67
Na 24.e-3
Cl 24.e-3
SOLUTION 1-19 24.0 mM KNO3
units mol/kgw
temp 0 # Incoming solution 0C
pH 7.0
pe 12.0 O2(g) -0.67
K 24.e-3
N(5) 24.e-3
EXCHANGE 1-19
KX 0.048
SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
units mol/kgw
temp 24
pH 7.0
pe 12.0 O2(g) -0.67
Na 24.e-3
Cl 24.e-3
EXCHANGE 20
NaX 0.048
PRINT
reset false
status false
COPY solution 20 58-60 # for 60-cell model
COPY exchange 20 58-60 # for 60-cell model
END
TRANSPORT # Diffuse 24C, NaCl solution from column ends
cells 20
shifts 1
flow_direction diffusion
boundary_conditions constant closed
lengths 1.0
thermal_diffusion 3.0 # Heat is retarded equal to Na
dispersivities 0.0 # No dispersion
diffusion_coefficient 0.3e-9 # m^2/s
time_step 1.0e+10 # 317 years, 19 substeps will be used
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
file ex12a.sel
high_precision true
reset false
distance true
temperature true
USER_PUNCH
heading Na_mmol K_mmol Cl_mmol error_Cl error_Na
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
20 x = DIST
30 if (x > 8.5 OR SIM_TIME <= 0) THEN END
40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
60 READ a1, a2, a3, a4, a5, a6
70 REM calculate error in Cl
80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
90 GOSUB 2000 # erfc(z)...
100 erfc_Cl = erfc
110 REM calculate error in Na, 3 times retarded
120 z = z * SQRT(3.0)
130 GOSUB 2000 # erfc(z)...
140 erfc_Na = erfc
150 REM punch results
160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
170 error_Na = 0.024 * erfc_Na - TOT("Na")
180 PUNCH error_Cl, error_Na
190 REM store results
200 j = x - 0.5
210 PUT(error_Cl, SIM_NO, j, 1)
220 PUT(error_Na, SIM_NO, j, 2)
500 END
2000 REM calculate erfc...
2050 b = 1 / (1 + a6 * z)
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
2080 RETURN
END
SELECTED_OUTPUT
user_punch false
SOLUTION 1-57 24.0 mM KNO3
units mol/kgw
temp 0 # Incoming solution 0C
pH 7.0
pe 12.0 O2(g) -0.67
K 24.e-3
N(5) 24.e-3
EXCHANGE 1-57
KX 0.048
END
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
cells 60
lengths 0.33333333333333333
punch_cells 1-60
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: No dispersivities were read; disp = 0 assumed.
user_punch true
END
SOLUTION # Initial solution calculation for pure water
PRINT
reset false # Initial solution calculation not printed
user_print true
SELECTED_OUTPUT
high_precision false # Controls precision for USER_PRINT too.
USER_PRINT
10 PRINT " Error in Cl concentration Error in Na concentration"
20 PRINT " ------------------------- -------------------------"
30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
40 PRINT " "
50 FOR j = 0 TO 8
60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
70 NEXT j
END
----------------------------------User print-----------------------------------
Error in Cl concentration Error in Na concentration
------------------------- -------------------------
Distance 20-cell 60-cell 20-cell 60-cell
5.0000e-001 4.3817e-006 9.0009e-008 5.0683e-004 3.9986e-005
1.5000e+000 1.7304e-005 1.0407e-006 5.1271e-004 5.7063e-005
2.5000e+000 3.5613e-005 3.2028e-006 9.1860e-005 1.6175e-005
3.5000e+000 4.9599e-005 5.2170e-006 -3.6825e-005 -3.3665e-006
4.5000e+000 5.0063e-005 5.6393e-006 -1.9684e-005 -2.4769e-006
5.5000e+000 3.8208e-005 4.4560e-006 -4.0513e-006 -4.9123e-007
6.5000e+000 2.2627e-005 2.6979e-006 -4.8731e-007 -4.8141e-008
7.5000e+000 1.0547e-005 1.2626e-006 -3.9008e-008 -2.6645e-009
8.5000e+000 3.8231e-006 2.9867e-007 -2.2212e-009 -8.8983e-011
-------------------------------
End of Run after 2.401 Seconds.
-------------------------------

167
phreeqc3-examples/examples_pc/ex12a.sel
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dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
5.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
6.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
7.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
8.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
9.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.5 1.686181418415e+001 1.686133609177e+001 7.138663899863e+000 2.011377529320e+001 4.381717844656e-006 5.068336357409e-004
1.5 6.421492325960e+000 6.419558988179e+000 1.758044099842e+001 1.294968671941e+001 1.730376475936e-005 5.127073405408e-004
2.5 1.759908541854e+000 1.758534659752e+000 2.224146533045e+001 7.342808261286e+000 3.561257293500e-005 9.186006161718e-005
3.5 3.571924631562e-001 3.567054178236e-001 2.364329457694e+001 3.623408283675e+000 4.959925524517e-005 -3.682506955067e-005
4.5 5.490209781371e-002 5.479279662294e-002 2.394520720113e+001 1.538555967128e+000 5.006313596866e-005 -1.968447681294e-005
5.5 6.484238380348e-003 6.467124486865e-003 2.399353287476e+001 5.556625533105e-001 3.820767165789e-005 -4.051252484481e-006
6.5 5.926340095484e-004 5.906785139680e-004 2.399940932133e+001 1.684990632467e-001 2.262672987221e-005 -4.873052767427e-007
7.5 4.190926756604e-005 4.174299653747e-005 2.399995825704e+001 4.224784404200e-002 1.054699173428e-005 -3.900783490471e-008
8.5 2.276345750780e-006 2.265781715797e-006 2.399999773431e+001 8.664946370886e-003 3.823149392516e-006 -2.221207691848e-009
9.5 1.396593677778e-007 1.389123928101e-007 2.399999986119e+001 2.055609847091e-003
10.5 1.138869021831e-006 1.133447609147e-006 2.399999886665e+001 4.374443607422e-003
11.5 2.090811414205e-005 2.082226930773e-005 2.399997917780e+001 2.044715368546e-002
12.5 2.951795282278e-004 2.941575641835e-004 2.399970584241e+001 7.995922685932e-002
13.5 3.221164570742e-003 3.212049565132e-003 2.399678795014e+001 2.567109777338e-001
14.5 2.715473190226e-002 2.709461903621e-002 2.397290538002e+001 6.850286499837e-001
15.5 1.753541123879e-001 1.750694114097e-001 2.382493058642e+001 1.533872870595e+000
16.5 8.525032220200e-001 8.515834471020e-001 2.314841654903e+001 2.902126148036e+000
17.5 3.032149931402e+000 3.030261194913e+000 2.096973880001e+001 4.663139220088e+000
18.5 7.550952821146e+000 7.548456392614e+000 1.645154360353e+001 6.385483516912e+000
19.5 1.235834674495e+001 1.235529368930e+001 1.164470631042e+001 7.468268986450e+000
dist_x temp
-99 0.000000000000e+000
-99 0.000000000000e+000
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
0.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
1.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
2.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
3.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
4.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
5.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
6.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
7.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
8.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
9.83333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
10.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
11.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
12.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
13.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
14.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
15.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
16.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
17.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.1667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
18.8333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000
19.1667 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.166667 2.173421305916e+001 2.173403386063e+001 2.265966136454e+000 2.269804666230e+001
0.5 1.732877230198e+001 1.732818349805e+001 6.671816494272e+000 2.011806700217e+001 9.000887541549e-008 3.998622946738e-005
0.833333 1.328083118787e+001 1.327977600372e+001 1.072022398539e+001 1.760855984592e+001
1.16667 9.764783869793e+000 9.763295612528e+000 1.423670437488e+001 1.521226338234e+001
1.5 6.876979954453e+000 6.875203671250e+000 1.712479631573e+001 1.296594983166e+001 1.040652503724e-006 5.706265747056e-005
1.83333 4.633445178532e+000 4.631592230606e+000 1.936840775691e+001 1.089878644678e+001
2.16667 2.983957613764e+000 2.982233846694e+000 2.101776614197e+001 9.031332911127e+000
2.5 1.835670035272e+000 1.834219344965e+000 2.216578064517e+001 7.375218041904e+000 3.202792317071e-006 1.617537640467e-005
2.83333 1.078309641703e+000 1.077193213963e+000 2.292280677774e+001 5.933464823754e+000
3.16667 6.047271172834e-001 6.039348411755e-001 2.339606515204e+001 4.701369003147e+000
3.5 3.237687663205e-001 3.232468743552e-001 2.367675312023e+001 3.667790507022e+000 5.217031898444e-006 -3.366526082224e-006
3.83333 1.655091653734e-001 1.651883636707e-001 2.383481163211e+001 2.816693051599e+000
4.16667 8.080184009388e-002 8.061704167871e-002 2.391938295510e+001 2.128765894909e+000
4.5 3.768529738011e-002 3.758518697206e-002 2.396241481061e+001 1.582979760722e+000 5.639342374335e-006 -2.476867162061e-006
4.83333 1.679748179371e-002 1.674633341452e-002 2.398325366481e+001 1.157961083142e+000
5.16667 7.158658672534e-003 7.133952388493e-003 2.399286604633e+001 8.331082803343e-001
5.5 2.918406916536e-003 2.907101076095e-003 2.399709289802e+001 5.894142528778e-001 4.455972090611e-006 -4.912290737112e-007
5.83333 1.138704483513e-003 1.133794317456e-003 2.399886620505e+001 4.099953343101e-001
6.16667 4.254614091982e-004 4.234343197647e-004 2.399957656525e+001 2.803548753962e-001
6.5 1.523110828883e-004 1.515144734530e-004 2.399984848524e+001 1.884278508342e-001 2.697942284683e-006 -4.814123622780e-008
6.83333 5.227158933236e-005 5.197321094024e-005 2.399994802660e+001 1.244614394092e-001
7.16667 1.720693831522e-005 1.710029247319e-005 2.399998289958e+001 8.078687428779e-002
7.5 5.436060934909e-006 5.399649329740e-006 2.399999460027e+001 5.153218578890e-002 1.262649987387e-006 -2.664487696983e-009
7.83333 1.649088195275e-006 1.637200838983e-006 2.399999836275e+001 3.231618817415e-002
8.16667 4.806358157844e-007 4.769214582981e-007 2.399999952305e+001 1.995341519396e-002
8.5 1.346685590700e-007 1.335566666644e-007 2.399999986642e+001 1.218943044689e-002 2.986653165130e-007 -8.898264271568e-011
8.83333 3.634651793240e-008 3.602678686559e-008 2.399999996396e+001 7.477181954097e-003
9.16667 9.688299803978e-009 9.597459443197e-009 2.399999999040e+001 4.798414842272e-003
9.5 3.521245209155e-009 3.486097589011e-009 2.399999999651e+001 3.529705335038e-003
9.83333 5.266729325119e-009 5.215571061578e-009 2.399999999478e+001 3.350197790832e-003
10.1667 1.826814042878e-008 1.810189319862e-008 2.399999998189e+001 4.187174718005e-003
10.5 6.734157441183e-008 6.676538861847e-008 2.399999993323e+001 6.195634765136e-003
10.8333 2.402572726136e-007 2.383277268952e-007 2.399999976166e+001 9.768547400294e-003
11.1667 8.242629300769e-007 8.180678854826e-007 2.399999918191e+001 1.557488011749e-002
11.5 2.716856871595e-006 2.697812005999e-006 2.399999730215e+001 2.462240289774e-002
11.8333 8.598766106045e-006 8.542754913791e-006 2.399999145719e+001 3.834130427899e-002
12.1667 2.611765408526e-005 2.596020313725e-005 2.399997403971e+001 5.868256891991e-002
12.5 7.608821445992e-005 7.566556896871e-005 2.399992433429e+001 8.822180939102e-002
12.8333 2.124903882618e-004 2.114081363373e-004 2.399978859166e+001 1.302549940487e-001
13.1667 5.685276979853e-004 5.658869115669e-004 2.399943411280e+001 1.888677435751e-001
13.5 1.456485427866e-003 1.450352183380e-003 2.399854964740e+001 2.689553860812e-001
13.8333 3.570725867122e-003 3.557184499311e-003 2.399644281492e+001 3.761678784761e-001
14.1667 8.372605102191e-003 8.344221149602e-003 2.399165577806e+001 5.167533414725e-001
14.5 1.876649314861e-002 1.871009046794e-002 2.398128990847e+001 6.972776485195e-001
14.8333 4.018818934234e-002 4.008209924101e-002 2.395991789936e+001 9.242063091054e-001
15.1667 8.218523044497e-002 8.199665482203e-002 2.391800334337e+001 1.203349228726e+000
15.5 1.604251797020e-001 1.601089608817e-001 2.383989103684e+001 1.539188295216e+000
15.8333 2.987842293055e-001 2.982848391674e-001 2.370171515802e+001 1.934130436523e+000
16.1667 5.307560799548e-001 5.300144684538e-001 2.346998552818e+001 2.387751903536e+000
16.5 8.989923689458e-001 8.979578317650e-001 2.310204216431e+001 2.896119155482e+000
16.8333 1.451577886835e+000 1.450222207339e+000 2.254977778824e+001 3.451283515299e+000
17.1667 2.233968006579e+000 2.232295880160e+000 2.176770411505e+001 4.041046701767e+000
17.5 3.276605594066e+000 3.274654206808e+000 2.072534578822e+001 4.649079665424e+000
17.8333 4.580028376255e+000 4.577852592580e+000 1.942214740255e+001 5.255447192236e+000
18.1667 6.101260773083e+000 6.098908811257e+000 1.790109118429e+001 5.837547513114e+000
18.5 7.746551133352e+000 7.744044346443e+000 1.625595564983e+001 6.371424480901e+000
18.8333 9.375127722697e+000 9.372459479177e+000 1.462754051806e+001 6.833356874068e+000
19.1667 1.081617088116e+001 1.081332896011e+001 1.318667103815e+001 7.201583440728e+000
19.5 1.189712387179e+001 1.189412326746e+001 1.210587673167e+001 7.457991576082e+000
19.8333 1.247719247117e+001 1.247409469918e+001 1.152590530045e+001 7.589588377770e+000
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
-99 25.000 0.0000e+000 0.0000e+000 0.0000e+000

336
phreeqc3-examples/examples_pc/ex13a.out
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Input file: ..\examples\ex13a
Output file: ex13a.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones.
Implicit definition of first-order exchange model.
SOLUTION 0 # 1 mmol/L NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
-----
TITLE
-----
Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones.
Implicit definition of first-order exchange model.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 192
Density (g/cm3) = 0.99712
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.500e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.549e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.000e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
N(5) 1.000e-003
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
Na 1.000e-003
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
O(0) 5.110e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-41 # Column with KNO3
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-41
equilibrate 1
X 1.e-3
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
N(0) 1.351e-019
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
N(3) 2.120e-016
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
reset false
status false
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
SELECTED_OUTPUT
file ex13a.sel
reset false
solution
distance true
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1 Example 13A
-headings Distance Na Cl
-chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors"
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
-axis_scale x_axis 0 2
-axis_scale y_axis 0 0.8
-plot_concentration_vs x
-start
10 GRAPH_X DIST
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
-------------------------------
End of Run after 0.957 Seconds.
-------------------------------

67
phreeqc3-examples/examples_pc/ex13a.sel
View File

@ -1,67 +0,0 @@
soln dist_x Cl_mmol Na_mmol
1 0.05 9.6495e-001 8.8504e-001
2 0.15 9.1812e-001 6.9360e-001
3 0.25 8.4451e-001 4.3288e-001
4 0.35 7.1652e-001 1.9734e-001
5 0.45 4.9952e-001 6.0705e-002
6 0.55 2.4048e-001 1.1785e-002
7 0.65 7.2812e-002 1.4039e-003
8 0.75 1.3132e-002 9.9324e-005
9 0.85 1.2882e-003 3.8318e-006
10 0.95 5.2940e-005 6.2140e-008
11 1.05 0.0000e+000 0.0000e+000
12 1.15 0.0000e+000 0.0000e+000
13 1.25 0.0000e+000 0.0000e+000
14 1.35 0.0000e+000 0.0000e+000
15 1.45 0.0000e+000 0.0000e+000
16 1.55 0.0000e+000 0.0000e+000
17 1.65 0.0000e+000 0.0000e+000
18 1.75 0.0000e+000 0.0000e+000
19 1.85 0.0000e+000 0.0000e+000
20 1.95 0.0000e+000 0.0000e+000
1 0.05 7.5889e-003 2.0250e-002
2 0.15 1.7993e-002 5.0943e-002
3 0.25 3.3135e-002 1.0209e-001
4 0.35 5.3591e-002 1.7480e-001
5 0.45 8.0158e-002 2.5484e-001
6 0.55 1.1396e-001 3.1308e-001
7 0.65 1.5767e-001 3.2277e-001
8 0.75 2.1666e-001 2.7968e-001
9 0.85 2.9573e-001 2.0468e-001
10 0.95 3.8769e-001 1.2726e-001
11 1.05 4.6467e-001 6.7581e-002
12 1.15 4.9243e-001 3.0745e-002
13 1.25 4.5811e-001 1.1988e-002
14 1.35 3.7620e-001 3.9981e-003
15 1.45 2.7323e-001 1.1366e-003
16 1.55 1.7416e-001 2.7440e-004
17 1.65 9.6074e-002 5.6038e-005
18 1.75 4.5211e-002 9.6477e-006
19 1.85 1.7934e-002 1.3954e-006
20 1.95 6.4869e-003 1.7678e-007
0 -99 1.0001e+000 1.0001e+000
1 -99 0.0000e+000 0.0000e+000
1 -99 0.0000e+000 0.0000e+000
1 -99 0.0000e+000 0.0000e+000
1 -99 0.0000e+000 0.0000e+000
1 0.05 0.0000e+000 0.0000e+000
2 0.15 0.0000e+000 0.0000e+000
3 0.25 0.0000e+000 0.0000e+000
4 0.35 0.0000e+000 0.0000e+000
5 0.45 0.0000e+000 0.0000e+000
6 0.55 0.0000e+000 0.0000e+000
7 0.65 0.0000e+000 0.0000e+000
8 0.75 0.0000e+000 0.0000e+000
9 0.85 0.0000e+000 0.0000e+000
10 0.95 0.0000e+000 0.0000e+000
11 1.05 0.0000e+000 0.0000e+000
12 1.15 0.0000e+000 0.0000e+000
13 1.25 0.0000e+000 0.0000e+000
14 1.35 0.0000e+000 0.0000e+000
15 1.45 0.0000e+000 0.0000e+000
16 1.55 0.0000e+000 0.0000e+000
17 1.65 0.0000e+000 0.0000e+000
18 1.75 0.0000e+000 0.0000e+000
19 1.85 0.0000e+000 0.0000e+000
20 1.95 0.0000e+000 0.0000e+000
0 -99 0.0000e+000 0.0000e+000

847
phreeqc3-examples/examples_pc/ex13ac.out
View File

@ -1,847 +0,0 @@
Input file: ..\examples\ex13ac
Output file: ex13ac.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
Implicit definition of first-order exchange model.
SOLUTION 0 # 1 mmol/l NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
-----
TITLE
-----
Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
Implicit definition of first-order exchange model.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 192
Density (g/cm3) = 0.99712
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.500e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.549e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.000e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
N(5) 1.000e-003
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
Na 1.000e-003
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
O(0) 5.110e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-41 # Column with KNO3
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-41
equilibrate 1
X 1.e-3
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
N(0) 1.351e-019
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
N(3) 2.120e-016
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
reset false
status false
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
SELECTED_OUTPUT
file ex13a.sel
reset false
solution
distance true
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1 Examples 13A and 13C
-headings 1st_Order Na Cl
-chart_title "Dual Porosity, First Order and Finite Difference Approximations"
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
-axis_scale x_axis 0 2
-axis_scale y_axis 0 0.8
-plot_concentration_vs x
-start
10 plot_xy -1, -1, line_width = 0, symbol_size = 0
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
-end
END
PRINT
user_graph false
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
5 layer stagnant zone with finite differences.
SOLUTION 0 # 1 mmol/l NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
SOLUTION 1-121
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-121
equilibrate 1
X 1.e-3
END
PRINT
reset false
MIX 1
1 0.90712
22 0.09288
MIX 22
1 0.57098
22 0.21656
42 0.21246
MIX 42
22 0.35027
42 0.45270
62 0.19703
MIX 62
42 0.38368
62 0.44579
82 0.17053
MIX 82
62 0.46286
82 0.42143
102 0.11571
MIX 102
82 0.81000
102 0.19000
MIX 2
2 0.90712
23 0.09288
MIX 23
2 0.57098
23 0.21656
43 0.21246
MIX 43
23 0.35027
43 0.45270
63 0.19703
MIX 63
43 0.38368
63 0.44579
83 0.17053
MIX 83
63 0.46286
83 0.42143
103 0.11571
MIX 103
83 0.81000
103 0.19000
MIX 3
3 0.90712
24 0.09288
MIX 24
3 0.57098
24 0.21656
44 0.21246
MIX 44
24 0.35027
44 0.45270
64 0.19703
MIX 64
44 0.38368
64 0.44579
84 0.17053
MIX 84
64 0.46286
84 0.42143
104 0.11571
MIX 104
84 0.81000
104 0.19000
MIX 4
4 0.90712
25 0.09288
MIX 25
4 0.57098
25 0.21656
45 0.21246
MIX 45
25 0.35027
45 0.45270
65 0.19703
MIX 65
45 0.38368
65 0.44579
85 0.17053
MIX 85
65 0.46286
85 0.42143
105 0.11571
MIX 105
85 0.81000
105 0.19000
MIX 5
5 0.90712
26 0.09288
MIX 26
5 0.57098
26 0.21656
46 0.21246
MIX 46
26 0.35027
46 0.45270
66 0.19703
MIX 66
46 0.38368
66 0.44579
86 0.17053
MIX 86
66 0.46286
86 0.42143
106 0.11571
MIX 106
86 0.81000
106 0.19000
MIX 6
6 0.90712
27 0.09288
MIX 27
6 0.57098
27 0.21656
47 0.21246
MIX 47
27 0.35027
47 0.45270
67 0.19703
MIX 67
47 0.38368
67 0.44579
87 0.17053
MIX 87
67 0.46286
87 0.42143
107 0.11571
MIX 107
87 0.81000
107 0.19000
MIX 7
7 0.90712
28 0.09288
MIX 28
7 0.57098
28 0.21656
48 0.21246
MIX 48
28 0.35027
48 0.45270
68 0.19703
MIX 68
48 0.38368
68 0.44579
88 0.17053
MIX 88
68 0.46286
88 0.42143
108 0.11571
MIX 108
88 0.81000
108 0.19000
MIX 8
8 0.90712
29 0.09288
MIX 29
8 0.57098
29 0.21656
49 0.21246
MIX 49
29 0.35027
49 0.45270
69 0.19703
MIX 69
49 0.38368
69 0.44579
89 0.17053
MIX 89
69 0.46286
89 0.42143
109 0.11571
MIX 109
89 0.81000
109 0.19000
MIX 9
9 0.90712
30 0.09288
MIX 30
9 0.57098
30 0.21656
50 0.21246
MIX 50
30 0.35027
50 0.45270
70 0.19703
MIX 70
50 0.38368
70 0.44579
90 0.17053
MIX 90
70 0.46286
90 0.42143
110 0.11571
MIX 110
90 0.81000
110 0.19000
MIX 10
10 0.90712
31 0.09288
MIX 31
10 0.57098
31 0.21656
51 0.21246
MIX 51
31 0.35027
51 0.45270
71 0.19703
MIX 71
51 0.38368
71 0.44579
91 0.17053
MIX 91
71 0.46286
91 0.42143
111 0.11571
MIX 111
91 0.81000
111 0.19000
MIX 11
11 0.90712
32 0.09288
MIX 32
11 0.57098
32 0.21656
52 0.21246
MIX 52
32 0.35027
52 0.45270
72 0.19703
MIX 72
52 0.38368
72 0.44579
92 0.17053
MIX 92
72 0.46286
92 0.42143
112 0.11571
MIX 112
92 0.81000
112 0.19000
MIX 12
12 0.90712
33 0.09288
MIX 33
12 0.57098
33 0.21656
53 0.21246
MIX 53
33 0.35027
53 0.45270
73 0.19703
MIX 73
53 0.38368
73 0.44579
93 0.17053
MIX 93
73 0.46286
93 0.42143
113 0.11571
MIX 113
93 0.81000
113 0.19000
MIX 13
13 0.90712
34 0.09288
MIX 34
13 0.57098
34 0.21656
54 0.21246
MIX 54
34 0.35027
54 0.45270
74 0.19703
MIX 74
54 0.38368
74 0.44579
94 0.17053
MIX 94
74 0.46286
94 0.42143
114 0.11571
MIX 114
94 0.81000
114 0.19000
MIX 14
14 0.90712
35 0.09288
MIX 35
14 0.57098
35 0.21656
55 0.21246
MIX 55
35 0.35027
55 0.45270
75 0.19703
MIX 75
55 0.38368
75 0.44579
95 0.17053
MIX 95
75 0.46286
95 0.42143
115 0.11571
MIX 115
95 0.81000
115 0.19000
MIX 15
15 0.90712
36 0.09288
MIX 36
15 0.57098
36 0.21656
56 0.21246
MIX 56
36 0.35027
56 0.45270
76 0.19703
MIX 76
56 0.38368
76 0.44579
96 0.17053
MIX 96
76 0.46286
96 0.42143
116 0.11571
MIX 116
96 0.81000
116 0.19000
MIX 16
16 0.90712
37 0.09288
MIX 37
16 0.57098
37 0.21656
57 0.21246
MIX 57
37 0.35027
57 0.45270
77 0.19703
MIX 77
57 0.38368
77 0.44579
97 0.17053
MIX 97
77 0.46286
97 0.42143
117 0.11571
MIX 117
97 0.81000
117 0.19000
MIX 17
17 0.90712
38 0.09288
MIX 38
17 0.57098
38 0.21656
58 0.21246
MIX 58
38 0.35027
58 0.45270
78 0.19703
MIX 78
58 0.38368
78 0.44579
98 0.17053
MIX 98
78 0.46286
98 0.42143
118 0.11571
MIX 118
98 0.81000
118 0.19000
MIX 18
18 0.90712
39 0.09288
MIX 39
18 0.57098
39 0.21656
59 0.21246
MIX 59
39 0.35027
59 0.45270
79 0.19703
MIX 79
59 0.38368
79 0.44579
99 0.17053
MIX 99
79 0.46286
99 0.42143
119 0.11571
MIX 119
99 0.81000
119 0.19000
MIX 19
19 0.90712
40 0.09288
MIX 40
19 0.57098
40 0.21656
60 0.21246
MIX 60
40 0.35027
60 0.45270
80 0.19703
MIX 80
60 0.38368
80 0.44579
100 0.17053
MIX 100
80 0.46286
100 0.42143
120 0.11571
MIX 120
100 0.81000
120 0.19000
MIX 20
20 0.90712
41 0.09288
MIX 41
20 0.57098
41 0.21656
61 0.21246
MIX 61
41 0.35027
61 0.45270
81 0.19703
MIX 81
61 0.38368
81 0.44579
101 0.17053
MIX 101
81 0.46286
101 0.42143
121 0.11571
MIX 121
101 0.81000
121 0.19000
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
PRINT
user_graph true
SELECTED_OUTPUT
file ex13c.sel
reset false
distance true
solution
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1
-headings Finite_Diff Na Cl
-start
10 plot_xy -1, -1, line_width = 0, symbol_size = 0
20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
-end
END
-------------------------------
End of Run after 1.566 Seconds.
-------------------------------

456
phreeqc3-examples/examples_pc/ex13b.out
View File

@ -1,456 +0,0 @@
Input file: ..\examples\ex13b
Output file: ex13b.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
Explicit definition of first-order exchange factors.
SOLUTION 0 # 1 mmol/l NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
-----
TITLE
-----
Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
Explicit definition of first-order exchange factors.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 192
Density (g/cm3) = 0.99712
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.500e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.549e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.000e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
N(5) 1.000e-003
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
Na 1.000e-003
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
O(0) 5.110e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-41 # Column with KNO3
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-41
equilibrate 1
X 1.e-3
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
N(0) 1.351e-019
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
N(3) 2.120e-016
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
reset false
status false
MIX 1
1 .93038
22 .06962
MIX 2
2 .93038
23 .06962
MIX 3
3 .93038
24 .06962
MIX 4
4 .93038
25 .06962
MIX 5
5 .93038
26 .06962
MIX 6
6 .93038
27 .06962
MIX 7
7 .93038
28 .06962
MIX 8
8 .93038
29 .06962
MIX 9
9 .93038
30 .06962
MIX 10
10 .93038
31 .06962
MIX 11
11 .93038
32 .06962
MIX 12
12 .93038
33 .06962
MIX 13
13 .93038
34 .06962
MIX 14
14 .93038
35 .06962
MIX 15
15 .93038
36 .06962
MIX 16
16 .93038
37 .06962
MIX 17
17 .93038
38 .06962
MIX 18
18 .93038
39 .06962
MIX 19
19 .93038
40 .06962
MIX 20
20 .93038
41 .06962
MIX 22
1 .20886
22 .79114
MIX 23
2 .20886
23 .79114
MIX 24
3 .20886
24 .79114
MIX 25
4 .20886
25 .79114
MIX 26
5 .20886
26 .79114
MIX 27
6 .20886
27 .79114
MIX 28
7 .20886
28 .79114
MIX 29
8 .20886
29 .79114
MIX 30
9 .20886
30 .79114
MIX 31
10 .20886
31 .79114
MIX 32
11 .20886
32 .79114
MIX 33
12 .20886
33 .79114
MIX 34
13 .20886
34 .79114
MIX 35
14 .20886
35 .79114
MIX 36
15 .20886
36 .79114
MIX 37
16 .20886
37 .79114
MIX 38
17 .20886
38 .79114
MIX 39
18 .20886
39 .79114
MIX 40
19 .20886
40 .79114
MIX 41
20 .20886
41 .79114
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
SELECTED_OUTPUT
file ex13b.sel
reset false
distance true
solution
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1 Example 13B
-headings Distance Na Cl
-chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors"
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
-axis_scale x_axis 0 2
-axis_scale y_axis 0 0.8
-plot_concentration_vs x
-start
10 GRAPH_X DIST
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
-------------------------------
End of Run after 0.963 Seconds.
-------------------------------

41
phreeqc3-examples/examples_pc/ex13b.sel
View File

@ -1,41 +0,0 @@
soln dist_x Cl_mmol Na_mmol
1 0.05 9.6495e-001 8.8504e-001
2 0.15 9.1812e-001 6.9360e-001
3 0.25 8.4451e-001 4.3288e-001
4 0.35 7.1652e-001 1.9734e-001
5 0.45 4.9952e-001 6.0705e-002
6 0.55 2.4048e-001 1.1785e-002
7 0.65 7.2813e-002 1.4039e-003
8 0.75 1.3132e-002 9.9324e-005
9 0.85 1.2882e-003 3.8318e-006
10 0.95 5.2941e-005 6.2140e-008
11 1.05 0.0000e+000 0.0000e+000
12 1.15 0.0000e+000 0.0000e+000
13 1.25 0.0000e+000 0.0000e+000
14 1.35 0.0000e+000 0.0000e+000
15 1.45 0.0000e+000 0.0000e+000
16 1.55 0.0000e+000 0.0000e+000
17 1.65 0.0000e+000 0.0000e+000
18 1.75 0.0000e+000 0.0000e+000
19 1.85 0.0000e+000 0.0000e+000
20 1.95 0.0000e+000 0.0000e+000
1 0.05 7.5889e-003 2.0249e-002
2 0.15 1.7993e-002 5.0943e-002
3 0.25 3.3135e-002 1.0209e-001
4 0.35 5.3590e-002 1.7480e-001
5 0.45 8.0158e-002 2.5484e-001
6 0.55 1.1395e-001 3.1308e-001
7 0.65 1.5766e-001 3.2277e-001
8 0.75 2.1666e-001 2.7969e-001
9 0.85 2.9573e-001 2.0468e-001
10 0.95 3.8768e-001 1.2727e-001
11 1.05 4.6467e-001 6.7581e-002
12 1.15 4.9243e-001 3.0745e-002
13 1.25 4.5811e-001 1.1988e-002
14 1.35 3.7620e-001 3.9981e-003
15 1.45 2.7323e-001 1.1366e-003
16 1.55 1.7416e-001 2.7440e-004
17 1.65 9.6075e-002 5.6039e-005
18 1.75 4.5211e-002 9.6477e-006
19 1.85 1.7934e-002 1.3954e-006
20 1.95 6.4870e-003 1.7678e-007

776
phreeqc3-examples/examples_pc/ex13c.out
View File

@ -1,776 +0,0 @@
Input file: ..\examples\ex13c
Output file: ex13c.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
5 layer stagnant zone with finite differences.
SOLUTION 0 # 1 mmol/l NaCl
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
Na 1.0 # Na has Retardation = 2
Cl 1.0 # Cl has Retardation = 1, stagnant exchange
N(5) 1.0 # NO3 is conservative
END
-----
TITLE
-----
Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
5 layer stagnant zone with finite differences.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Cl 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
Na 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 192
Density (g/cm3) = 0.99712
Volume (L) = 1.00302
Activity of water = 1.000
Ionic strength = 1.500e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.549e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.000e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
Cl 1.000e-003
Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
N(5) 1.000e-003
NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54
Na 1.000e-003
Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38
NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0)
O(0) 5.110e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLUTION 1-121
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
K+ + X- = KX
log_k 0.0
gamma 3.5 0.015
EXCHANGE 1-121
equilibrate 1
X 1.e-3
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N(5) 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using exchange 1. Exchange assemblage after simulation 2.
-----------------------------Exchange composition------------------------------
X 1.000e-003 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
KX 1.000e-003 1.000e-003 1.000e+000 -0.016
NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016
-----------------------------Solution composition------------------------------
Elements Molality Moles
K 1.000e-003 1.000e-003
N 1.000e-003 1.000e-003
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 141
Density (g/cm3) = 0.99711
Volume (L) = 1.00301
Activity of water = 1.000
Ionic strength = 1.000e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.450e-009
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.450e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110124e+002
Total O = 5.550973e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61
K 1.000e-003
K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96
NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46
N(0) 1.351e-019
N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29
N(3) 2.120e-016
NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-003
NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53
O(0) 5.111e-004
O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
PRINT
reset false
status false
MIX 1
1 0.90712
22 0.09288
MIX 22
1 0.57098
22 0.21656
42 0.21246
MIX 42
22 0.35027
42 0.45270
62 0.19703
MIX 62
42 0.38368
62 0.44579
82 0.17053
MIX 82
62 0.46286
82 0.42143
102 0.11571
MIX 102
82 0.81000
102 0.19000
MIX 2
2 0.90712
23 0.09288
MIX 23
2 0.57098
23 0.21656
43 0.21246
MIX 43
23 0.35027
43 0.45270
63 0.19703
MIX 63
43 0.38368
63 0.44579
83 0.17053
MIX 83
63 0.46286
83 0.42143
103 0.11571
MIX 103
83 0.81000
103 0.19000
MIX 3
3 0.90712
24 0.09288
MIX 24
3 0.57098
24 0.21656
44 0.21246
MIX 44
24 0.35027
44 0.45270
64 0.19703
MIX 64
44 0.38368
64 0.44579
84 0.17053
MIX 84
64 0.46286
84 0.42143
104 0.11571
MIX 104
84 0.81000
104 0.19000
MIX 4
4 0.90712
25 0.09288
MIX 25
4 0.57098
25 0.21656
45 0.21246
MIX 45
25 0.35027
45 0.45270
65 0.19703
MIX 65
45 0.38368
65 0.44579
85 0.17053
MIX 85
65 0.46286
85 0.42143
105 0.11571
MIX 105
85 0.81000
105 0.19000
MIX 5
5 0.90712
26 0.09288
MIX 26
5 0.57098
26 0.21656
46 0.21246
MIX 46
26 0.35027
46 0.45270
66 0.19703
MIX 66
46 0.38368
66 0.44579
86 0.17053
MIX 86
66 0.46286
86 0.42143
106 0.11571
MIX 106
86 0.81000
106 0.19000
MIX 6
6 0.90712
27 0.09288
MIX 27
6 0.57098
27 0.21656
47 0.21246
MIX 47
27 0.35027
47 0.45270
67 0.19703
MIX 67
47 0.38368
67 0.44579
87 0.17053
MIX 87
67 0.46286
87 0.42143
107 0.11571
MIX 107
87 0.81000
107 0.19000
MIX 7
7 0.90712
28 0.09288
MIX 28
7 0.57098
28 0.21656
48 0.21246
MIX 48
28 0.35027
48 0.45270
68 0.19703
MIX 68
48 0.38368
68 0.44579
88 0.17053
MIX 88
68 0.46286
88 0.42143
108 0.11571
MIX 108
88 0.81000
108 0.19000
MIX 8
8 0.90712
29 0.09288
MIX 29
8 0.57098
29 0.21656
49 0.21246
MIX 49
29 0.35027
49 0.45270
69 0.19703
MIX 69
49 0.38368
69 0.44579
89 0.17053
MIX 89
69 0.46286
89 0.42143
109 0.11571
MIX 109
89 0.81000
109 0.19000
MIX 9
9 0.90712
30 0.09288
MIX 30
9 0.57098
30 0.21656
50 0.21246
MIX 50
30 0.35027
50 0.45270
70 0.19703
MIX 70
50 0.38368
70 0.44579
90 0.17053
MIX 90
70 0.46286
90 0.42143
110 0.11571
MIX 110
90 0.81000
110 0.19000
MIX 10
10 0.90712
31 0.09288
MIX 31
10 0.57098
31 0.21656
51 0.21246
MIX 51
31 0.35027
51 0.45270
71 0.19703
MIX 71
51 0.38368
71 0.44579
91 0.17053
MIX 91
71 0.46286
91 0.42143
111 0.11571
MIX 111
91 0.81000
111 0.19000
MIX 11
11 0.90712
32 0.09288
MIX 32
11 0.57098
32 0.21656
52 0.21246
MIX 52
32 0.35027
52 0.45270
72 0.19703
MIX 72
52 0.38368
72 0.44579
92 0.17053
MIX 92
72 0.46286
92 0.42143
112 0.11571
MIX 112
92 0.81000
112 0.19000
MIX 12
12 0.90712
33 0.09288
MIX 33
12 0.57098
33 0.21656
53 0.21246
MIX 53
33 0.35027
53 0.45270
73 0.19703
MIX 73
53 0.38368
73 0.44579
93 0.17053
MIX 93
73 0.46286
93 0.42143
113 0.11571
MIX 113
93 0.81000
113 0.19000
MIX 13
13 0.90712
34 0.09288
MIX 34
13 0.57098
34 0.21656
54 0.21246
MIX 54
34 0.35027
54 0.45270
74 0.19703
MIX 74
54 0.38368
74 0.44579
94 0.17053
MIX 94
74 0.46286
94 0.42143
114 0.11571
MIX 114
94 0.81000
114 0.19000
MIX 14
14 0.90712
35 0.09288
MIX 35
14 0.57098
35 0.21656
55 0.21246
MIX 55
35 0.35027
55 0.45270
75 0.19703
MIX 75
55 0.38368
75 0.44579
95 0.17053
MIX 95
75 0.46286
95 0.42143
115 0.11571
MIX 115
95 0.81000
115 0.19000
MIX 15
15 0.90712
36 0.09288
MIX 36
15 0.57098
36 0.21656
56 0.21246
MIX 56
36 0.35027
56 0.45270
76 0.19703
MIX 76
56 0.38368
76 0.44579
96 0.17053
MIX 96
76 0.46286
96 0.42143
116 0.11571
MIX 116
96 0.81000
116 0.19000
MIX 16
16 0.90712
37 0.09288
MIX 37
16 0.57098
37 0.21656
57 0.21246
MIX 57
37 0.35027
57 0.45270
77 0.19703
MIX 77
57 0.38368
77 0.44579
97 0.17053
MIX 97
77 0.46286
97 0.42143
117 0.11571
MIX 117
97 0.81000
117 0.19000
MIX 17
17 0.90712
38 0.09288
MIX 38
17 0.57098
38 0.21656
58 0.21246
MIX 58
38 0.35027
58 0.45270
78 0.19703
MIX 78
58 0.38368
78 0.44579
98 0.17053
MIX 98
78 0.46286
98 0.42143
118 0.11571
MIX 118
98 0.81000
118 0.19000
MIX 18
18 0.90712
39 0.09288
MIX 39
18 0.57098
39 0.21656
59 0.21246
MIX 59
39 0.35027
59 0.45270
79 0.19703
MIX 79
59 0.38368
79 0.44579
99 0.17053
MIX 99
79 0.46286
99 0.42143
119 0.11571
MIX 119
99 0.81000
119 0.19000
MIX 19
19 0.90712
40 0.09288
MIX 40
19 0.57098
40 0.21656
60 0.21246
MIX 60
40 0.35027
60 0.45270
80 0.19703
MIX 80
60 0.38368
80 0.44579
100 0.17053
MIX 100
80 0.46286
100 0.42143
120 0.11571
MIX 120
100 0.81000
120 0.19000
MIX 20
20 0.90712
41 0.09288
MIX 41
20 0.57098
41 0.21656
61 0.21246
MIX 61
41 0.35027
61 0.45270
81 0.19703
MIX 81
61 0.38368
81 0.44579
101 0.17053
MIX 101
81 0.46286
101 0.42143
121 0.11571
MIX 121
101 0.81000
121 0.19000
TRANSPORT
cells 20
shifts 5
flow_direction forward
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
pe 13.0 O2(g) -0.7
K 1.0
N(5) 1.0
END
SELECTED_OUTPUT
file ex13c.sel
reset false
distance true
solution
USER_PUNCH
headings Cl_mmol Na_mmol
10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
TRANSPORT
shifts 10
punch_cells 1-20
punch_frequency 10
USER_GRAPH 1 Example 13C
-headings Distance Na Cl
-chart_title "Dual Porosity, Finite-Difference Approximation"
-axis_titles "Distance, in meters" "Millimoles per kilogram water"
-axis_scale x_axis 0 2
-axis_scale y_axis 0 0.8
-plot_concentration_vs x
-start
10 GRAPH_X DIST
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
-------------------------------
End of Run after 1.281 Seconds.
-------------------------------

41
phreeqc3-examples/examples_pc/ex13c.sel
View File

@ -1,41 +0,0 @@
soln dist_x Cl_mmol Na_mmol
1 0.05 9.7683e-001 8.8829e-001
2 0.15 9.4255e-001 6.9066e-001
3 0.25 8.7253e-001 4.2503e-001
4 0.35 7.2600e-001 1.9091e-001
5 0.45 4.8246e-001 5.8021e-002
6 0.55 2.2239e-001 1.1177e-002
7 0.65 6.5489e-002 1.3256e-003
8 0.75 1.1639e-002 9.3569e-005
9 0.85 1.1350e-003 3.6065e-006
10 0.95 4.6646e-005 5.8485e-008
11 1.05 0.0000e+000 0.0000e+000
12 1.15 0.0000e+000 0.0000e+000
13 1.25 0.0000e+000 0.0000e+000
14 1.35 0.0000e+000 0.0000e+000
15 1.45 0.0000e+000 0.0000e+000
16 1.55 0.0000e+000 0.0000e+000
17 1.65 0.0000e+000 0.0000e+000
18 1.75 0.0000e+000 0.0000e+000
19 1.85 0.0000e+000 0.0000e+000
20 1.95 0.0000e+000 0.0000e+000
1 0.05 4.7101e-003 1.6916e-002
2 0.15 1.0234e-002 4.9729e-002
3 0.25 1.8109e-002 1.0883e-001
4 0.35 2.9565e-002 1.9194e-001
5 0.45 4.7408e-002 2.7841e-001
6 0.55 7.7191e-002 3.3492e-001
7 0.65 1.2832e-001 3.3632e-001
8 0.75 2.1109e-001 2.8375e-001
9 0.85 3.2572e-001 2.0251e-001
10 0.95 4.4908e-001 1.2304e-001
11 1.05 5.3819e-001 6.3977e-002
12 1.15 5.5716e-001 2.8554e-002
13 1.25 5.0158e-001 1.0943e-002
14 1.35 3.9581e-001 3.5935e-003
15 1.45 2.7424e-001 1.0078e-003
16 1.55 1.6586e-001 2.4047e-004
17 1.65 8.6688e-002 4.8621e-005
18 1.75 3.8743e-002 8.3007e-006
19 1.85 1.4669e-002 1.1922e-006
20 1.95 5.0940e-003 1.5016e-007

1060
phreeqc3-examples/examples_pc/ex14.out
View File

File diff suppressed because it is too large Load Diff

202
phreeqc3-examples/examples_pc/ex14.sel
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@ -1,202 +0,0 @@
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
1 4.6453e-001 1.6192e-001 5.4020e+000 2.5000e-002 5.9357e+000 0.0000e+000
1 3.0943e-004 2.2001e-004 9.3424e-002 2.2422e-003 7.2906e+000 2.7655e+000
2 2.6159e-005 1.7418e-005 2.2725e-002 2.8286e-001 8.7231e+000 2.7652e+000
3 1.4677e-005 9.0598e-006 1.4460e-002 1.6324e+000 9.1924e+000 2.7636e+000
4 1.2943e-005 7.7962e-006 1.2497e-002 2.6548e+000 9.3254e+000 2.7610e+000
5 1.2579e-005 7.5316e-006 1.1727e-002 3.0534e+000 9.3635e+000 2.7579e+000
6 1.2623e-005 7.5661e-006 1.1340e-002 3.0976e+000 9.3667e+000 2.7548e+000
7 1.2835e-005 7.7226e-006 1.1107e-002 2.9842e+000 9.3555e+000 2.7518e+000
8 1.3126e-005 7.9378e-006 1.0942e-002 2.8118e+000 9.3383e+000 2.7490e+000
9 1.3462e-005 8.1851e-006 1.0812e-002 2.6241e+000 9.3186e+000 2.7464e+000
10 1.3825e-005 8.4530e-006 1.0700e-002 2.4390e+000 9.2980e+000 2.7439e+000
11 1.4210e-005 8.7365e-006 1.0599e-002 2.2634e+000 9.2770e+000 2.7417e+000
12 1.4613e-005 9.0335e-006 1.0505e-002 2.0993e+000 9.2560e+000 2.7396e+000
13 1.5033e-005 9.3435e-006 1.0417e-002 1.9469e+000 9.2351e+000 2.7376e+000
14 1.5472e-005 9.6667e-006 1.0334e-002 1.8055e+000 9.2144e+000 2.7358e+000
15 1.5929e-005 1.0004e-005 1.0256e-002 1.6745e+000 9.1938e+000 2.7342e+000
16 1.6406e-005 1.0355e-005 1.0181e-002 1.5530e+000 9.1732e+000 2.7326e+000
17 1.6904e-005 1.0722e-005 1.0109e-002 1.4402e+000 9.1528e+000 2.7312e+000
18 1.7424e-005 1.1106e-005 1.0041e-002 1.3355e+000 9.1325e+000 2.7298e+000
19 1.7968e-005 1.1506e-005 9.9757e-003 1.2382e+000 9.1122e+000 2.7286e+000
20 1.8537e-005 1.1926e-005 9.9132e-003 1.1478e+000 9.0919e+000 2.7274e+000
21 1.9133e-005 1.2365e-005 9.8533e-003 1.0637e+000 9.0716e+000 2.7264e+000
22 1.9757e-005 1.2825e-005 9.7958e-003 9.8549e-001 9.0514e+000 2.7254e+000
23 2.0412e-005 1.3308e-005 9.7405e-003 9.1268e-001 9.0311e+000 2.7245e+000
24 2.1099e-005 1.3814e-005 9.6874e-003 8.4492e-001 9.0109e+000 2.7236e+000
25 2.1821e-005 1.4346e-005 9.6361e-003 7.8183e-001 8.9905e+000 2.7229e+000
26 2.2579e-005 1.4906e-005 9.5867e-003 7.2311e-001 8.9702e+000 2.7221e+000
27 2.3378e-005 1.5494e-005 9.5390e-003 6.6843e-001 8.9497e+000 2.7215e+000
28 2.4218e-005 1.6113e-005 9.4929e-003 6.1754e-001 8.9292e+000 2.7208e+000
29 2.5103e-005 1.6766e-005 9.4483e-003 5.7018e-001 8.9086e+000 2.7203e+000
30 2.6037e-005 1.7454e-005 9.4051e-003 5.2610e-001 8.8878e+000 2.7198e+000
31 2.7022e-005 1.8181e-005 9.3631e-003 4.8509e-001 8.8670e+000 2.7193e+000
32 2.8063e-005 1.8948e-005 9.3223e-003 4.4696e-001 8.8460e+000 2.7188e+000
33 2.9163e-005 1.9759e-005 9.2827e-003 4.1150e-001 8.8249e+000 2.7184e+000
34 3.0327e-005 2.0617e-005 9.2440e-003 3.7856e-001 8.8037e+000 2.7180e+000
35 3.1559e-005 2.1525e-005 9.2063e-003 3.4795e-001 8.7823e+000 2.7177e+000
36 3.2865e-005 2.2488e-005 9.1694e-003 3.1954e-001 8.7607e+000 2.7174e+000
37 3.4249e-005 2.3508e-005 9.1333e-003 2.9318e-001 8.7389e+000 2.7171e+000
38 3.5719e-005 2.4592e-005 9.0978e-003 2.6874e-001 8.7170e+000 2.7168e+000
39 3.7281e-005 2.5744e-005 9.0629e-003 2.4608e-001 8.6948e+000 2.7166e+000
40 3.8942e-005 2.6968e-005 9.0286e-003 2.2511e-001 8.6725e+000 2.7163e+000
41 4.0710e-005 2.8271e-005 8.9947e-003 2.0570e-001 8.6499e+000 2.7161e+000
42 4.2594e-005 2.9660e-005 8.9611e-003 1.8776e-001 8.6271e+000 2.7159e+000
43 4.4602e-005 3.1141e-005 8.9277e-003 1.7119e-001 8.6040e+000 2.7158e+000
44 4.6746e-005 3.2721e-005 8.8945e-003 1.5589e-001 8.5807e+000 2.7156e+000
45 4.9037e-005 3.4410e-005 8.8614e-003 1.4179e-001 8.5571e+000 2.7155e+000
46 5.1488e-005 3.6217e-005 8.8282e-003 1.2880e-001 8.5333e+000 2.7153e+000
47 5.4112e-005 3.8151e-005 8.7948e-003 1.1685e-001 8.5091e+000 2.7152e+000
48 5.6924e-005 4.0224e-005 8.7612e-003 1.0587e-001 8.4847e+000 2.7151e+000
49 5.9940e-005 4.2448e-005 8.7273e-003 9.5794e-002 8.4600e+000 2.7150e+000
50 6.3181e-005 4.4837e-005 8.6928e-003 8.6555e-002 8.4349e+000 2.7149e+000
51 6.6665e-005 4.7406e-005 8.6577e-003 7.8095e-002 8.4095e+000 2.7149e+000
52 7.0414e-005 5.0170e-005 8.6218e-003 7.0361e-002 8.3838e+000 2.7148e+000
53 7.4455e-005 5.3149e-005 8.5850e-003 6.3299e-002 8.3578e+000 2.7147e+000
54 7.8813e-005 5.6363e-005 8.5471e-003 5.6860e-002 8.3314e+000 2.7147e+000
55 8.3520e-005 5.9832e-005 8.5078e-003 5.1000e-002 8.3046e+000 2.7146e+000
56 8.8607e-005 6.3583e-005 8.4672e-003 4.5673e-002 8.2775e+000 2.7146e+000
57 9.4113e-005 6.7643e-005 8.4248e-003 4.0840e-002 8.2499e+000 2.7145e+000
58 1.0008e-004 7.2040e-005 8.3805e-003 3.6462e-002 8.2221e+000 2.7145e+000
59 1.0655e-004 7.6810e-005 8.3341e-003 3.2503e-002 8.1938e+000 2.7145e+000
60 1.1357e-004 8.1987e-005 8.2852e-003 2.8929e-002 8.1651e+000 2.7144e+000
61 1.2120e-004 8.7613e-005 8.2336e-003 2.5710e-002 8.1361e+000 2.7144e+000
62 1.2950e-004 9.3732e-005 8.1789e-003 2.2816e-002 8.1066e+000 2.7144e+000
63 1.3853e-004 1.0039e-004 8.1209e-003 2.0218e-002 8.0768e+000 2.7144e+000
64 1.4837e-004 1.0765e-004 8.0591e-003 1.7892e-002 8.0466e+000 2.7143e+000
65 1.5910e-004 1.1556e-004 7.9932e-003 1.5813e-002 8.0161e+000 2.7143e+000
66 1.7081e-004 1.2419e-004 7.9227e-003 1.3959e-002 7.9852e+000 2.7143e+000
67 1.8358e-004 1.3361e-004 7.8471e-003 1.2309e-002 7.9539e+000 2.7143e+000
68 1.9752e-004 1.4389e-004 7.7660e-003 1.0844e-002 7.9224e+000 2.7143e+000
69 2.1274e-004 1.5511e-004 7.6790e-003 9.5458e-003 7.8906e+000 2.7143e+000
70 2.2937e-004 1.6737e-004 7.5853e-003 8.3980e-003 7.8585e+000 2.7143e+000
71 2.4751e-004 1.8075e-004 7.4846e-003 7.3854e-003 7.8262e+000 2.7143e+000
72 2.6730e-004 1.9534e-004 7.3762e-003 6.4940e-003 7.7938e+000 2.7143e+000
73 2.8887e-004 2.1125e-004 7.2597e-003 5.7109e-003 7.7612e+000 2.7143e+000
74 3.1236e-004 2.2857e-004 7.1345e-003 5.0245e-003 7.7286e+000 2.7142e+000
75 3.3789e-004 2.4740e-004 7.0000e-003 4.4239e-003 7.6961e+000 2.7142e+000
76 3.6560e-004 2.6783e-004 6.8559e-003 3.8994e-003 7.6636e+000 2.7142e+000
77 3.9559e-004 2.8995e-004 6.7018e-003 3.4422e-003 7.6313e+000 2.7142e+000
78 4.2798e-004 3.1383e-004 6.5374e-003 3.0443e-003 7.5993e+000 2.7142e+000
79 4.6283e-004 3.3953e-004 6.3625e-003 2.6986e-003 7.5677e+000 2.7142e+000
80 5.0021e-004 3.6709e-004 6.1772e-003 2.3985e-003 7.5366e+000 2.7142e+000
81 5.4012e-004 3.9652e-004 5.9816e-003 2.1385e-003 7.5060e+000 2.7142e+000
82 5.8254e-004 4.2780e-004 5.7762e-003 1.9132e-003 7.4761e+000 2.7142e+000
83 6.2739e-004 4.6087e-004 5.5614e-003 1.7183e-003 7.4470e+000 2.7142e+000
84 6.7454e-004 4.9563e-004 5.3382e-003 1.5497e-003 7.4188e+000 2.7142e+000
85 7.2358e-004 5.3221e-004 5.1073e-003 1.4038e-003 7.3915e+000 2.7142e+000
86 7.7382e-004 5.7087e-004 4.8697e-003 1.2774e-003 7.3652e+000 2.7142e+000
87 8.2560e-004 6.1078e-004 4.6276e-003 1.1682e-003 7.3400e+000 2.7142e+000
88 8.7856e-004 6.5165e-004 4.3825e-003 1.0737e-003 7.3161e+000 2.7142e+000
89 9.3234e-004 6.9319e-004 4.1359e-003 9.9206e-004 7.2933e+000 2.7142e+000
90 9.8651e-004 7.3509e-004 3.8897e-003 9.2141e-004 7.2719e+000 2.7142e+000
91 1.0407e-003 7.7702e-004 3.6457e-003 8.6024e-004 7.2518e+000 2.7142e+000
92 1.0944e-003 8.1866e-004 3.4056e-003 8.0723e-004 7.2329e+000 2.7142e+000
93 1.1474e-003 8.5969e-004 3.1709e-003 7.6124e-004 7.2154e+000 2.7142e+000
94 1.1991e-003 8.9982e-004 2.9433e-003 7.2129e-004 7.1991e+000 2.7142e+000
95 1.2493e-003 9.3877e-004 2.7240e-003 6.8656e-004 7.1841e+000 2.7142e+000
96 1.2977e-003 9.7631e-004 2.5141e-003 6.5633e-004 7.1702e+000 2.7142e+000
97 1.3440e-003 1.0122e-003 2.3144e-003 6.2998e-004 7.1575e+000 2.7142e+000
98 1.3880e-003 1.0464e-003 2.1255e-003 6.0699e-004 7.1459e+000 2.7142e+000
99 1.4296e-003 1.0787e-003 1.9480e-003 5.8690e-004 7.1353e+000 2.7142e+000
100 1.4687e-003 1.1091e-003 1.7820e-003 5.6934e-004 7.1256e+000 2.7142e+000
101 1.5053e-003 1.1374e-003 1.6275e-003 5.5397e-004 7.1169e+000 2.7142e+000
102 1.5393e-003 1.1638e-003 1.4844e-003 5.4049e-004 7.1089e+000 2.7142e+000
103 1.5708e-003 1.1882e-003 1.3524e-003 5.2867e-004 7.1018e+000 2.7142e+000
104 1.5998e-003 1.2106e-003 1.2311e-003 5.1829e-004 7.0953e+000 2.7142e+000
105 1.6265e-003 1.2313e-003 1.1201e-003 5.0918e-004 7.0895e+000 2.7142e+000
106 1.6509e-003 1.2501e-003 1.0188e-003 5.0116e-004 7.0843e+000 2.7142e+000
107 1.6732e-003 1.2673e-003 9.2670e-004 4.9410e-004 7.0796e+000 2.7142e+000
108 1.6935e-003 1.2829e-003 8.4311e-004 4.8789e-004 7.0754e+000 2.7142e+000
109 1.7119e-003 1.2970e-003 7.6746e-004 4.8241e-004 7.0717e+000 2.7142e+000
110 1.7286e-003 1.3098e-003 6.9914e-004 4.7758e-004 7.0683e+000 2.7142e+000
111 1.7436e-003 1.3213e-003 6.3758e-004 4.7332e-004 7.0653e+000 2.7142e+000
112 1.7572e-003 1.3316e-003 5.8220e-004 4.6957e-004 7.0627e+000 2.7142e+000
113 1.7694e-003 1.3409e-003 5.3246e-004 4.6625e-004 7.0603e+000 2.7142e+000
114 1.7805e-003 1.3492e-003 4.8786e-004 4.6332e-004 7.0582e+000 2.7142e+000
115 1.7903e-003 1.3567e-003 4.4791e-004 4.6073e-004 7.0563e+000 2.7142e+000
116 1.7992e-003 1.3633e-003 4.1217e-004 4.5845e-004 7.0546e+000 2.7142e+000
117 1.8072e-003 1.3693e-003 3.8023e-004 4.5642e-004 7.0531e+000 2.7142e+000
118 1.8143e-003 1.3745e-003 3.5172e-004 4.5464e-004 7.0518e+000 2.7142e+000
119 1.8207e-003 1.3792e-003 3.2628e-004 4.5306e-004 7.0506e+000 2.7142e+000
120 1.8264e-003 1.3834e-003 3.0360e-004 4.5166e-004 7.0495e+000 2.7142e+000
121 1.8315e-003 1.3871e-003 2.8340e-004 4.5042e-004 7.0486e+000 2.7142e+000
122 1.8360e-003 1.3904e-003 2.6542e-004 4.4933e-004 7.0478e+000 2.7142e+000
123 1.8401e-003 1.3933e-003 2.4942e-004 4.4836e-004 7.0471e+000 2.7142e+000
124 1.8438e-003 1.3958e-003 2.3518e-004 4.4751e-004 7.0464e+000 2.7142e+000
125 1.8470e-003 1.3981e-003 2.2253e-004 4.4675e-004 7.0458e+000 2.7142e+000
126 1.8500e-003 1.4001e-003 2.1128e-004 4.4608e-004 7.0453e+000 2.7142e+000
127 1.8526e-003 1.4018e-003 2.0129e-004 4.4549e-004 7.0449e+000 2.7142e+000
128 1.8549e-003 1.4034e-003 1.9242e-004 4.4497e-004 7.0445e+000 2.7142e+000
129 1.8570e-003 1.4047e-003 1.8454e-004 4.4450e-004 7.0441e+000 2.7142e+000
130 1.8589e-003 1.4059e-003 1.7754e-004 4.4410e-004 7.0438e+000 2.7142e+000
131 1.8606e-003 1.4069e-003 1.7133e-004 4.4373e-004 7.0435e+000 2.7142e+000
132 1.8621e-003 1.4078e-003 1.6582e-004 4.4341e-004 7.0433e+000 2.7142e+000
133 1.8635e-003 1.4086e-003 1.6093e-004 4.4313e-004 7.0430e+000 2.7142e+000
134 1.8647e-003 1.4093e-003 1.5660e-004 4.4288e-004 7.0429e+000 2.7142e+000
135 1.8658e-003 1.4099e-003 1.5275e-004 4.4266e-004 7.0427e+000 2.7142e+000
136 1.8668e-003 1.4104e-003 1.4934e-004 4.4246e-004 7.0425e+000 2.7142e+000
137 1.8677e-003 1.4108e-003 1.4631e-004 4.4229e-004 7.0424e+000 2.7142e+000
138 1.8685e-003 1.4112e-003 1.4363e-004 4.4214e-004 7.0423e+000 2.7142e+000
139 1.8692e-003 1.4115e-003 1.4125e-004 4.4201e-004 7.0422e+000 2.7142e+000
140 1.8699e-003 1.4117e-003 1.3914e-004 4.4189e-004 7.0421e+000 2.7142e+000
141 1.8705e-003 1.4119e-003 1.3727e-004 4.4178e-004 7.0420e+000 2.7142e+000
142 1.8711e-003 1.4121e-003 1.3561e-004 4.4169e-004 7.0419e+000 2.7142e+000
143 1.8716e-003 1.4122e-003 1.3414e-004 4.4161e-004 7.0419e+000 2.7142e+000
144 1.8721e-003 1.4123e-003 1.3284e-004 4.4154e-004 7.0418e+000 2.7142e+000
145 1.8725e-003 1.4124e-003 1.3168e-004 4.4148e-004 7.0418e+000 2.7142e+000
146 1.8729e-003 1.4125e-003 1.3066e-004 4.4142e-004 7.0417e+000 2.7142e+000
147 1.8733e-003 1.4125e-003 1.2975e-004 4.4138e-004 7.0417e+000 2.7142e+000
148 1.8736e-003 1.4125e-003 1.2895e-004 4.4133e-004 7.0416e+000 2.7142e+000
149 1.8740e-003 1.4125e-003 1.2824e-004 4.4130e-004 7.0416e+000 2.7142e+000
150 1.8743e-003 1.4125e-003 1.2760e-004 4.4127e-004 7.0416e+000 2.7142e+000
151 1.8745e-003 1.4125e-003 1.2704e-004 4.4124e-004 7.0416e+000 2.7142e+000
152 1.8748e-003 1.4124e-003 1.2655e-004 4.4121e-004 7.0416e+000 2.7142e+000
153 1.8751e-003 1.4124e-003 1.2611e-004 4.4119e-004 7.0415e+000 2.7142e+000
154 1.8753e-003 1.4123e-003 1.2572e-004 4.4118e-004 7.0415e+000 2.7142e+000
155 1.8755e-003 1.4123e-003 1.2537e-004 4.4116e-004 7.0415e+000 2.7142e+000
156 1.8757e-003 1.4122e-003 1.2507e-004 4.4115e-004 7.0415e+000 2.7142e+000
157 1.8759e-003 1.4121e-003 1.2480e-004 4.4114e-004 7.0415e+000 2.7142e+000
158 1.8761e-003 1.4120e-003 1.2456e-004 4.4113e-004 7.0415e+000 2.7142e+000
159 1.8763e-003 1.4119e-003 1.2434e-004 4.4112e-004 7.0415e+000 2.7142e+000
160 1.8765e-003 1.4118e-003 1.2415e-004 4.4111e-004 7.0415e+000 2.7142e+000
161 1.8767e-003 1.4117e-003 1.2399e-004 4.4111e-004 7.0415e+000 2.7142e+000
162 1.8768e-003 1.4116e-003 1.2384e-004 4.4110e-004 7.0415e+000 2.7142e+000
163 1.8770e-003 1.4115e-003 1.2371e-004 4.4110e-004 7.0415e+000 2.7142e+000
164 1.8772e-003 1.4114e-003 1.2359e-004 4.4110e-004 7.0415e+000 2.7142e+000
165 1.8773e-003 1.4113e-003 1.2349e-004 4.4110e-004 7.0415e+000 2.7142e+000
166 1.8775e-003 1.4112e-003 1.2340e-004 4.4110e-004 7.0415e+000 2.7142e+000
167 1.8776e-003 1.4111e-003 1.2331e-004 4.4110e-004 7.0415e+000 2.7142e+000
168 1.8778e-003 1.4110e-003 1.2324e-004 4.4110e-004 7.0415e+000 2.7142e+000
169 1.8779e-003 1.4109e-003 1.2318e-004 4.4110e-004 7.0415e+000 2.7142e+000
170 1.8781e-003 1.4108e-003 1.2312e-004 4.4110e-004 7.0415e+000 2.7142e+000
171 1.8782e-003 1.4107e-003 1.2307e-004 4.4110e-004 7.0415e+000 2.7142e+000
172 1.8783e-003 1.4106e-003 1.2303e-004 4.4110e-004 7.0415e+000 2.7142e+000
173 1.8785e-003 1.4105e-003 1.2299e-004 4.4111e-004 7.0415e+000 2.7142e+000
174 1.8786e-003 1.4104e-003 1.2295e-004 4.4111e-004 7.0415e+000 2.7142e+000
175 1.8787e-003 1.4102e-003 1.2292e-004 4.4111e-004 7.0415e+000 2.7142e+000
176 1.8788e-003 1.4101e-003 1.2290e-004 4.4111e-004 7.0415e+000 2.7142e+000
177 1.8790e-003 1.4100e-003 1.2287e-004 4.4112e-004 7.0415e+000 2.7142e+000
178 1.8791e-003 1.4099e-003 1.2285e-004 4.4112e-004 7.0415e+000 2.7142e+000
179 1.8792e-003 1.4098e-003 1.2283e-004 4.4112e-004 7.0415e+000 2.7142e+000
180 1.8793e-003 1.4097e-003 1.2281e-004 4.4113e-004 7.0415e+000 2.7142e+000
181 1.8795e-003 1.4096e-003 1.2280e-004 4.4113e-004 7.0415e+000 2.7142e+000
182 1.8796e-003 1.4095e-003 1.2279e-004 4.4113e-004 7.0415e+000 2.7142e+000
183 1.8797e-003 1.4094e-003 1.2277e-004 4.4114e-004 7.0415e+000 2.7142e+000
184 1.8798e-003 1.4093e-003 1.2276e-004 4.4114e-004 7.0415e+000 2.7142e+000
185 1.8799e-003 1.4092e-003 1.2275e-004 4.4114e-004 7.0415e+000 2.7142e+000
186 1.8800e-003 1.4091e-003 1.2275e-004 4.4115e-004 7.0415e+000 2.7142e+000
187 1.8801e-003 1.4090e-003 1.2274e-004 4.4115e-004 7.0415e+000 2.7142e+000
188 1.8803e-003 1.4089e-003 1.2273e-004 4.4115e-004 7.0415e+000 2.7142e+000
189 1.8804e-003 1.4088e-003 1.2273e-004 4.4116e-004 7.0415e+000 2.7142e+000
190 1.8805e-003 1.4087e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000
191 1.8806e-003 1.4086e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000
192 1.8807e-003 1.4085e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000
193 1.8808e-003 1.4084e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000
194 1.8809e-003 1.4083e-003 1.2271e-004 4.4118e-004 7.0415e+000 2.7142e+000
195 1.8810e-003 1.4082e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000
196 1.8811e-003 1.4081e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000
197 1.8812e-003 1.4080e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000
198 1.8813e-003 1.4079e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000
199 1.8814e-003 1.4078e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000
200 1.8815e-003 1.4077e-003 1.2269e-004 4.4120e-004 7.0415e+000 2.7142e+000

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phreeqc3-examples/examples_pc/ex15.out
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Input file: ..\examples\ex15
Output file: ex15.out
Database file: ..\examples\ex15.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
***********
PRINT
reset false
status false
SOLUTION 0 Pulse solution with NTA and cobalt
units umol/L
pH 6
C .49
O(0) 62.5
Nta 5.23
Co 5.23
Na 1000
Cl 1000
SOLUTION 1-10 Background solution initially filling column
units umol/L
pH 6
C .49
O(0) 62.5
Na 1000
Cl 1000
COPY solution 0 100 # for use later on, and in
COPY solution 1 101 # 20 cells model
END
RATES Rate expressions for the four kinetic reactions
HNTA-2
start
10 Ks = 7.64e-7
20 Ka = 6.25e-6
30 qm = 1.407e-3/3600
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
50 f2 = MOL("O2")/(Ka + MOL("O2"))
60 rate = -qm * KIN("Biomass") * f1 * f2
70 moles = rate * TIME
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
90 SAVE moles
end
Biomass
start
10 Y = 65.14
20 b = 0.00208/3600
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
40 rate = -Y*rate -b*M
50 moles = -rate * TIME
60 if (M + moles) < 0 then moles = -M
70 SAVE moles
end
Co_sorption
start
10 km = 1/3600
20 kd = 5.07e-3
30 solids = 3.75e3
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
CoNta_sorption
start
10 km = 1/3600
20 kd = 5.33e-4
30 solids = 3.75e3
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
KINETICS 1-10 Four kinetic reactions for all cells
HNTA-2
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
Biomass
formula H 0.0
m 1.36e-4
Co_sorption
formula CoCl2
m 0.0
tol 1e-11
CoNta_sorption
formula NaCoNta
m 0.0
tol 1e-11
COPY kinetics 1 101 # to use with 20 cells
END
SELECTED_OUTPUT
file ex15.sel
molalities Nta-3 CoNta- HNta-2 Co+2
USER_PUNCH
headings hours Co_sorb CoNta_sorb Biomass
start
10 punch TOTAL_TIME/3600 + 3600/2/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
USER_GRAPH 1 Example 15
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species"
-axis_titles "Time, in hours" "Micromoles per kilogram water" "pH"
-axis_scale x_axis 0 75
-axis_scale y_axis 0 4
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
-plot_concentration_vs t
-start
10 x = TOTAL_TIME/3600 + 3600/2/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-end
USER_GRAPH 2 Example 15
-headings 10_cells: Co+2 CoNTA- Biomass
-chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species"
-axis_titles "Time, in hours" "Nanomoles per kilogram water" "Biomass, in milligrams per liter"
-axis_scale x_axis 0 75
-axis_scale y_axis 0 2
-axis_scale secondary_y_axis 0 0.4
-plot_concentration_vs t
-start
10 x = TOTAL_TIME/3600 + 3600/2/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
punch_frequency 1
print_cells 10
print_frequency 5
COPY solution 101 0 # initial column solution becomes influent
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20
END
USER_PUNCH
start
10 punch TOTAL_TIME/3600 + 3600/4/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
USER_GRAPH 1
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
-end
USER_GRAPH 2
-headings 20_cells: Co+2 CoNTA- Biomass
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
punch_frequency 2
print_cells 20
print_frequency 10
COPY cell 101 0
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
--------------------------------
End of Run after 14.903 Seconds.
--------------------------------

155
phreeqc3-examples/examples_pc/ex15.sel
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@ -1,155 +0,0 @@
sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass
1 transp 10 9.5 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 5.0000e-001 0.0000e+000 0.0000e+000 0.0000e+000
1 transp 10 9.5 3600 1 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.5000e+000 0.0000e+000 0.0000e+000 1.3572e-004
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e+000 0.0000e+000 0.0000e+000 1.3544e-004
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.5000e+000 0.0000e+000 0.0000e+000 1.3515e-004
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.5000e+000 0.0000e+000 0.0000e+000 1.3487e-004
1 transp 10 9.5 18000 5 6 14.3937 4.1636e-017 4.8355e-019 8.3075e-013 2.3172e-014 5.5000e+000 6.1781e-018 1.4377e-022 1.3459e-004
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3586e-015 7.6671e-015 1.0687e-010 2.8548e-012 6.5000e+000 1.0994e-015 2.6066e-018 1.3431e-004
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-013 3.4338e-012 2.1803e-009 6.2065e-011 7.5000e+000 2.2731e-014 9.7753e-016 1.3406e-004
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-013 1.8088e-010 1.6028e-008 4.1366e-010 8.5000e+000 1.5703e-013 4.8045e-014 1.3399e-004
1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-012 1.9561e-009 5.6030e-008 1.0331e-009 9.5000e+000 4.8525e-013 5.5433e-013 1.3445e-004
1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-012 8.0004e-009 1.1153e-007 1.6551e-009 1.0500e+001 9.8421e-013 2.4608e-012 1.3556e-004
1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-011 2.0272e-008 1.4940e-007 2.6695e-009 1.1500e+001 1.7623e-012 6.7849e-012 1.3707e-004
1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-011 4.1065e-008 1.7494e-007 4.1384e-009 1.2500e+001 2.9364e-012 1.4662e-011 1.3886e-004
1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-011 7.2616e-008 1.9464e-007 6.0380e-009 1.3500e+001 4.6059e-012 2.7261e-011 1.4085e-004
1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-011 1.1683e-007 2.1099e-007 8.3484e-009 1.4500e+001 6.8561e-012 4.5675e-011 1.4301e-004
1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-011 1.7515e-007 2.2486e-007 1.1052e-008 1.5500e+001 9.7615e-012 7.0827e-011 1.4533e-004
1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-011 2.4844e-007 2.3669e-007 1.4128e-008 1.6500e+001 1.3385e-011 1.0340e-010 1.4778e-004
1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-011 3.3699e-007 2.4675e-007 1.7546e-008 1.7500e+001 1.7779e-011 1.4381e-010 1.5036e-004
1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-011 4.4051e-007 2.5526e-007 2.1274e-008 1.8500e+001 2.2982e-011 1.9215e-010 1.5306e-004
1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-011 5.5820e-007 2.6236e-007 2.5276e-008 1.9500e+001 2.9022e-011 2.4826e-010 1.5586e-004
1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 3.5915e-011 3.1170e-010 1.5876e-004
2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 0.0000e+000 0.0000e+000 0.0000e+000
2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-011 8.3068e-007 2.7284e-007 3.3961e-008 2.1500e+001 4.3669e-011 3.8179e-010 1.6174e-004
2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-011 9.8198e-007 2.7644e-007 3.8576e-008 2.2500e+001 5.2280e-011 4.5769e-010 1.6481e-004
2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-011 1.1406e-006 2.7905e-007 4.3329e-008 2.3500e+001 6.1739e-011 5.3842e-010 1.6796e-004
2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-011 1.3046e-006 2.8077e-007 4.8193e-008 2.4500e+001 7.2027e-011 6.2293e-010 1.7117e-004
2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-011 1.4717e-006 2.8168e-007 5.3142e-008 2.5500e+001 8.3123e-011 7.1013e-010 1.7444e-004
2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-011 1.6400e-006 2.8183e-007 5.8153e-008 2.6500e+001 9.4998e-011 7.9893e-010 1.7778e-004
2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-011 1.8075e-006 2.8103e-007 6.3208e-008 2.7500e+001 1.0762e-010 8.8826e-010 1.8116e-004
2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-011 1.9718e-006 2.7717e-007 6.8258e-008 2.8500e+001 1.2096e-010 9.7697e-010 1.8457e-004
2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-011 2.1299e-006 2.6478e-007 7.3002e-008 2.9500e+001 1.3490e-010 1.0636e-009 1.8791e-004
2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-011 2.2783e-006 2.4602e-007 7.7114e-008 3.0500e+001 1.4924e-010 1.1465e-009 1.9109e-004
2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-011 2.4117e-006 2.3846e-007 8.1911e-008 3.1500e+001 1.6415e-010 1.2236e-009 1.9424e-004
2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-011 2.5260e-006 2.3696e-007 8.7374e-008 3.2500e+001 1.7978e-010 1.2925e-009 1.9741e-004
2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-011 2.6183e-006 2.3676e-007 9.3127e-008 3.3500e+001 1.9616e-010 1.3514e-009 2.0062e-004
2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-011 2.6860e-006 2.3630e-007 9.8982e-008 3.4500e+001 2.1330e-010 1.3987e-009 2.0387e-004
2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-011 2.7276e-006 2.3520e-007 1.0486e-007 3.5500e+001 2.3114e-010 1.4332e-009 2.0716e-004
2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-011 2.7424e-006 2.3341e-007 1.1072e-007 3.6500e+001 2.4964e-010 1.4540e-009 2.1047e-004
2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-011 2.7304e-006 2.3091e-007 1.1652e-007 3.7500e+001 2.6875e-010 1.4608e-009 2.1379e-004
2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-011 2.6927e-006 2.2772e-007 1.2223e-007 3.8500e+001 2.8841e-010 1.4537e-009 2.1712e-004
2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-011 2.6309e-006 2.2386e-007 1.2780e-007 3.9500e+001 3.0854e-010 1.4333e-009 2.2044e-004
2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-011 2.5474e-006 2.1934e-007 1.3320e-007 4.0500e+001 3.2906e-010 1.4004e-009 2.2375e-004
2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-011 2.4449e-006 2.1419e-007 1.3841e-007 4.1500e+001 3.4990e-010 1.3562e-009 2.2702e-004
2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-011 2.3266e-006 2.0845e-007 1.4337e-007 4.2500e+001 3.7097e-010 1.3021e-009 2.3026e-004
2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-011 2.1956e-006 2.0213e-007 1.4806e-007 4.3500e+001 3.9217e-010 1.2398e-009 2.3344e-004
2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-011 2.0552e-006 1.9529e-007 1.5245e-007 4.4500e+001 4.1340e-010 1.1710e-009 2.3656e-004
2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-011 1.9087e-006 1.8794e-007 1.5649e-007 4.5500e+001 4.3456e-010 1.0972e-009 2.3959e-004
2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-011 1.7589e-006 1.8013e-007 1.6016e-007 4.6500e+001 4.5554e-010 1.0202e-009 2.4253e-004
2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-011 1.6088e-006 1.7189e-007 1.6342e-007 4.7500e+001 4.7623e-010 9.4150e-010 2.4537e-004
2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-011 1.4607e-006 1.6329e-007 1.6624e-007 4.8500e+001 4.9652e-010 8.6254e-010 2.4809e-004
2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-011 1.3168e-006 1.5436e-007 1.6859e-007 4.9500e+001 5.1630e-010 7.8460e-010 2.5068e-004
2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-011 1.1788e-006 1.4516e-007 1.7047e-007 5.0500e+001 5.3545e-010 7.0877e-010 2.5312e-004
2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-011 1.0482e-006 1.3576e-007 1.7185e-007 5.1500e+001 5.5388e-010 6.3597e-010 2.5541e-004
2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-011 9.2591e-007 1.2623e-007 1.7274e-007 5.2500e+001 5.7148e-010 5.6693e-010 2.5754e-004
2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-012 8.1273e-007 1.1666e-007 1.7316e-007 5.3500e+001 5.8818e-010 5.0219e-010 2.5949e-004
2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-012 7.0904e-007 1.0712e-007 1.7312e-007 5.4500e+001 6.0391e-010 4.4212e-010 2.6127e-004
2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-012 6.1497e-007 9.7713e-008 1.7268e-007 5.5500e+001 6.1861e-010 3.8695e-010 2.6286e-004
2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-012 5.3042e-007 8.8524e-008 1.7187e-007 5.6500e+001 6.3226e-010 3.3676e-010 2.6427e-004
2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-012 4.5509e-007 7.9641e-008 1.7075e-007 5.7500e+001 6.4483e-010 2.9149e-010 2.6550e-004
2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-012 3.8853e-007 7.1145e-008 1.6940e-007 5.8500e+001 6.5634e-010 2.5101e-010 2.6655e-004
2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-012 3.3017e-007 6.3107e-008 1.6787e-007 5.9500e+001 6.6679e-010 2.1511e-010 2.6742e-004
2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-012 2.7937e-007 5.5584e-008 1.6623e-007 6.0500e+001 6.7624e-010 1.8349e-010 2.6813e-004
2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-012 2.3545e-007 4.8619e-008 1.6454e-007 6.1500e+001 6.8474e-010 1.5585e-010 2.6869e-004
2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-012 1.9772e-007 4.2241e-008 1.6286e-007 6.2500e+001 6.9233e-010 1.3184e-010 2.6910e-004
2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-012 1.6548e-007 3.6461e-008 1.6123e-007 6.3500e+001 6.9911e-010 1.1112e-010 2.6938e-004
2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-012 1.3809e-007 3.1277e-008 1.5969e-007 6.4500e+001 7.0513e-010 9.3326e-011 2.6955e-004
2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-012 1.1491e-007 2.6672e-008 1.5827e-007 6.5500e+001 7.1047e-010 7.8132e-011 2.6960e-004
2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-012 9.5378e-008 2.2620e-008 1.5699e-007 6.6500e+001 7.1521e-010 6.5220e-011 2.6957e-004
2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-012 7.8988e-008 1.9086e-008 1.5585e-007 6.7500e+001 7.1941e-010 5.4292e-011 2.6945e-004
2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-013 6.5277e-008 1.6027e-008 1.5485e-007 6.8500e+001 7.2315e-010 4.5082e-011 2.6926e-004
2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-013 5.3842e-008 1.3400e-008 1.5400e-007 6.9500e+001 7.2648e-010 3.7348e-011 2.6901e-004
2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-013 4.4330e-008 1.1160e-008 1.5328e-007 7.0500e+001 7.2947e-010 3.0873e-011 2.6870e-004
2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-013 3.6437e-008 9.2604e-009 1.5268e-007 7.1500e+001 7.3215e-010 2.5469e-011 2.6836e-004
2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-013 2.9901e-008 7.6592e-009 1.5220e-007 7.2500e+001 7.3458e-010 2.0972e-011 2.6798e-004
2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-013 2.4501e-008 6.3161e-009 1.5182e-007 7.3500e+001 7.3678e-010 1.7238e-011 2.6756e-004
2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-013 2.0046e-008 5.1944e-009 1.5152e-007 7.4500e+001 7.3880e-010 1.4145e-011 2.6713e-004
2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-013 1.6379e-008 4.2615e-009 1.5130e-007 7.5500e+001 7.4066e-010 1.1589e-011 2.6667e-004
3 transp 20 9.75 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e-001 0.0000e+000 0.0000e+000 0.0000e+000
3 transp 20 9.75 3600 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.2500e+000 0.0000e+000 0.0000e+000 1.3572e-004
3 transp 20 9.75 7200 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.2500e+000 0.0000e+000 0.0000e+000 1.3544e-004
3 transp 20 9.75 10800 6 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.2500e+000 0.0000e+000 0.0000e+000 1.3515e-004
3 transp 20 9.75 14400 8 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.2500e+000 0.0000e+000 0.0000e+000 1.3487e-004
3 transp 20 9.75 18000 10 6 14.3937 1.5238e-020 5.3050e-026 3.0404e-016 6.9464e-018 5.2500e+000 6.1742e-022 4.9718e-030 1.3459e-004
3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-016 4.1405e-018 3.1874e-012 5.1715e-014 6.2500e+000 6.9697e-018 4.6156e-022 1.3431e-004
3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-014 7.4018e-014 4.4795e-010 6.5633e-012 7.2500e+000 1.1424e-015 1.0363e-017 1.3404e-004
3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-013 2.8750e-011 8.2301e-009 1.3296e-010 8.2500e+000 2.6874e-014 4.0925e-015 1.3383e-004
3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-012 6.9410e-010 4.1215e-008 5.3477e-010 9.2500e+000 1.5046e-013 1.1367e-013 1.3395e-004
3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-012 3.8106e-009 9.2952e-008 1.0126e-009 1.0250e+001 4.0151e-013 7.6561e-013 1.3465e-004
3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-011 1.1318e-008 1.3563e-007 1.7217e-009 1.1250e+001 8.1923e-013 2.6789e-012 1.3586e-004
3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-011 2.5308e-008 1.6402e-007 2.8233e-009 1.2250e+001 1.4963e-012 6.7447e-012 1.3740e-004
3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-011 4.8085e-008 1.8503e-007 4.3370e-009 1.3250e+001 2.5327e-012 1.4004e-011 1.3918e-004
3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-011 8.1880e-008 2.0233e-007 6.2593e-009 1.4250e+001 4.0203e-012 2.5577e-011 1.4114e-004
3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-011 1.2863e-007 2.1712e-007 8.5892e-009 1.5250e+001 6.0449e-012 4.2563e-011 1.4326e-004
3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-011 1.8983e-007 2.2986e-007 1.1319e-008 1.6250e+001 8.6853e-012 6.5952e-011 1.4553e-004
3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-011 2.6645e-007 2.4084e-007 1.4430e-008 1.7250e+001 1.2011e-011 9.6546e-011 1.4793e-004
3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-011 3.5884e-007 2.5026e-007 1.7897e-008 1.8250e+001 1.6082e-011 1.3490e-010 1.5046e-004
3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-011 4.6679e-007 2.5828e-007 2.1688e-008 1.9250e+001 2.0945e-011 1.8130e-010 1.5310e-004
3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 2.6637e-011 2.3572e-010 1.5584e-004
4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 0.0000e+000 0.0000e+000 0.0000e+000
4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-011 7.2569e-007 2.7053e-007 3.0100e-008 2.1250e+001 3.3180e-011 2.9788e-010 1.5869e-004
4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-011 8.7369e-007 2.7496e-007 3.4649e-008 2.2250e+001 4.0590e-011 3.6721e-010 1.6162e-004
4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-011 1.0315e-006 2.7837e-007 3.9378e-008 2.3250e+001 4.8869e-011 4.4295e-010 1.6463e-004
4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-011 1.1969e-006 2.8083e-007 4.4255e-008 2.4250e+001 5.8011e-011 5.2415e-010 1.6773e-004
4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-011 1.3677e-006 2.8242e-007 4.9249e-008 2.5250e+001 6.8003e-011 6.0975e-010 1.7089e-004
4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-011 1.5416e-006 2.8320e-007 5.4332e-008 2.6250e+001 7.8824e-011 6.9861e-010 1.7412e-004
4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-011 1.7164e-006 2.8319e-007 5.9478e-008 2.7250e+001 9.0448e-011 7.8957e-010 1.7741e-004
4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-011 1.8898e-006 2.8092e-007 6.4646e-008 2.8250e+001 1.0284e-010 8.8146e-010 1.8074e-004
4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-011 2.0592e-006 2.7033e-007 6.9572e-008 2.9250e+001 1.1593e-010 9.7301e-010 1.8406e-004
4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-011 2.2213e-006 2.5310e-007 7.3975e-008 3.0250e+001 1.2955e-010 1.0628e-009 1.8727e-004
4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-011 2.3715e-006 2.4271e-007 7.8630e-008 3.1250e+001 1.4366e-010 1.1489e-009 1.9039e-004
4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-011 2.5051e-006 2.4044e-007 8.4061e-008 3.2250e+001 1.5844e-010 1.2293e-009 1.9351e-004
4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-011 2.6182e-006 2.4079e-007 8.9940e-008 3.3250e+001 1.7400e-010 1.3019e-009 1.9668e-004
4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-011 2.7080e-006 2.4110e-007 9.5995e-008 3.4250e+001 1.9036e-010 1.3646e-009 1.9991e-004
4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-011 2.7717e-006 2.4076e-007 1.0213e-007 3.5250e+001 2.0749e-010 1.4157e-009 2.0318e-004
4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-011 2.8078e-006 2.3968e-007 1.0829e-007 3.6250e+001 2.2538e-010 1.4540e-009 2.0649e-004
4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-011 2.8156e-006 2.3784e-007 1.1444e-007 3.7250e+001 2.4397e-010 1.4782e-009 2.0984e-004
4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-011 2.7951e-006 2.3522e-007 1.2054e-007 3.8250e+001 2.6322e-010 1.4881e-009 2.1320e-004
4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-011 2.7475e-006 2.3185e-007 1.2653e-007 3.9250e+001 2.8306e-010 1.4833e-009 2.1658e-004
4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-011 2.6746e-006 2.2771e-007 1.3239e-007 4.0250e+001 3.0343e-010 1.4644e-009 2.1995e-004
4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-011 2.5790e-006 2.2285e-007 1.3806e-007 4.1250e+001 3.2424e-010 1.4320e-009 2.2331e-004
4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-011 2.4638e-006 2.1728e-007 1.4350e-007 4.2250e+001 3.4543e-010 1.3874e-009 2.2665e-004
4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-011 2.3322e-006 2.1104e-007 1.4867e-007 4.3250e+001 3.6688e-010 1.3320e-009 2.2994e-004
4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-011 2.1880e-006 2.0415e-007 1.5352e-007 4.4250e+001 3.8850e-010 1.2674e-009 2.3319e-004
4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-011 2.0348e-006 1.9666e-007 1.5801e-007 4.5250e+001 4.1019e-010 1.1955e-009 2.3636e-004
4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-011 1.8760e-006 1.8860e-007 1.6208e-007 4.6250e+001 4.3182e-010 1.1179e-009 2.3946e-004
4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-011 1.7151e-006 1.8001e-007 1.6570e-007 4.7250e+001 4.5328e-010 1.0367e-009 2.4246e-004
4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-011 1.5551e-006 1.7095e-007 1.6882e-007 4.8250e+001 4.7444e-010 9.5339e-010 2.4534e-004
4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-011 1.3985e-006 1.6148e-007 1.7140e-007 4.9250e+001 4.9517e-010 8.6976e-010 2.4810e-004
4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-011 1.2478e-006 1.5165e-007 1.7343e-007 5.0250e+001 5.1535e-010 7.8721e-010 2.5073e-004
4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-011 1.1048e-006 1.4156e-007 1.7487e-007 5.1250e+001 5.3485e-010 7.0701e-010 2.5319e-004
4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-011 9.7077e-007 1.3127e-007 1.7574e-007 5.2250e+001 5.5355e-010 6.3021e-010 2.5549e-004
4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-012 8.4680e-007 1.2090e-007 1.7604e-007 5.3250e+001 5.7134e-010 5.5765e-010 2.5761e-004
4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-012 7.3347e-007 1.1055e-007 1.7581e-007 5.4250e+001 5.8813e-010 4.8993e-010 2.5955e-004
4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-012 6.3103e-007 1.0033e-007 1.7509e-007 5.5250e+001 6.0384e-010 4.2747e-010 2.6129e-004
4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-012 5.3940e-007 9.0349e-008 1.7395e-007 5.6250e+001 6.1843e-010 3.7051e-010 2.6284e-004
4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-012 4.5826e-007 8.0718e-008 1.7246e-007 5.7250e+001 6.3185e-010 3.1909e-010 2.6418e-004
4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-012 3.8709e-007 7.1536e-008 1.7070e-007 5.8250e+001 6.4410e-010 2.7315e-010 2.6534e-004
4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-012 3.2523e-007 6.2889e-008 1.6875e-007 5.9250e+001 6.5521e-010 2.3247e-010 2.6630e-004
4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-012 2.7189e-007 5.4844e-008 1.6671e-007 6.0250e+001 6.6519e-010 1.9677e-010 2.6709e-004
4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-012 2.2626e-007 4.7453e-008 1.6463e-007 6.1250e+001 6.7412e-010 1.6570e-010 2.6770e-004
4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-012 1.8750e-007 4.0743e-008 1.6260e-007 6.2250e+001 6.8205e-010 1.3887e-010 2.6816e-004
4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-012 1.5479e-007 3.4723e-008 1.6067e-007 6.3250e+001 6.8906e-010 1.1587e-010 2.6847e-004
4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-012 1.2734e-007 2.9385e-008 1.5887e-007 6.4250e+001 6.9524e-010 9.6273e-011 2.6865e-004
4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-012 1.0442e-007 2.4703e-008 1.5724e-007 6.5250e+001 7.0068e-010 7.9687e-011 2.6872e-004
4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-012 8.5385e-008 2.0638e-008 1.5578e-007 6.6250e+001 7.0546e-010 6.5726e-011 2.6869e-004
4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-013 6.9632e-008 1.7143e-008 1.5452e-007 6.7250e+001 7.0967e-010 5.4034e-011 2.6856e-004
4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-013 5.6647e-008 1.4164e-008 1.5343e-007 6.8250e+001 7.1338e-010 4.4288e-011 2.6837e-004
4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-013 4.5978e-008 1.1647e-008 1.5252e-007 6.9250e+001 7.1667e-010 3.6198e-011 2.6811e-004
4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-013 3.7239e-008 9.5346e-009 1.5177e-007 7.0250e+001 7.1959e-010 2.9508e-011 2.6779e-004
4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-013 3.0100e-008 7.7742e-009 1.5117e-007 7.1250e+001 7.2221e-010 2.3996e-011 2.6744e-004
4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-013 2.4282e-008 6.3157e-009 1.5069e-007 7.2250e+001 7.2457e-010 1.9469e-011 2.6704e-004
4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-013 1.9553e-008 5.1139e-009 1.5033e-007 7.3250e+001 7.2672e-010 1.5761e-011 2.6662e-004
4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-013 1.5716e-008 4.1282e-009 1.5006e-007 7.4250e+001 7.2869e-010 1.2733e-011 2.6617e-004
4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-013 1.2610e-008 3.3234e-009 1.4987e-007 7.5250e+001 7.3050e-010 1.0267e-011 2.6570e-004

195
phreeqc3-examples/examples_pc/ex15a.out
View File

@ -1,195 +0,0 @@
Input file: ..\examples\ex15a
Output file: ex15a.out
Database file: ..\examples\ex15.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
***********
PRINT
reset false
status false
SOLUTION 0 Pulse solution with NTA and cobalt
units umol/L
pH 6
C .49
O(0) 62.5
Nta 5.23
Co 5.23
Na 1000
Cl 1000
SOLUTION 1-10 Background solution initially filling column
units umol/L
pH 6
C .49
O(0) 62.5
Na 1000
Cl 1000
COPY solution 0 100 # for use later on, and in
COPY solution 1 101 # 20 cells model
END
RATES Rate expressions for the four kinetic reactions
HNTA-2
start
10 Ks = 7.64e-7
20 Ka = 6.25e-6
30 qm = 1.407e-3/3600
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
50 f2 = MOL("O2")/(Ka + MOL("O2"))
60 rate = -qm * KIN("Biomass") * f1 * f2
70 moles = rate * TIME
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
90 SAVE moles
end
Biomass
start
10 Y = 65.14
20 b = 0.00208/3600
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
40 rate = -Y*rate -b*M
50 moles = -rate * TIME
60 if (M + moles) < 0 then moles = -M
70 SAVE moles
end
Co_sorption
start
10 km = 1/3600
20 kd = 5.07e-3
30 solids = 3.75e3
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
CoNta_sorption
start
10 km = 1/3600
20 kd = 5.33e-4
30 solids = 3.75e3
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
KINETICS 1-10 Four kinetic reactions for all cells
HNTA-2
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
Biomass
formula H 0.0
m 1.36e-4
Co_sorption
formula CoCl2
m 0.0
tol 1e-11
CoNta_sorption
formula NaCoNta
m 0.0
tol 1e-11
COPY kinetics 1 101 # to use with 20 cells
END
SELECTED_OUTPUT
file ex15.sel
molalities Nta-3 CoNta- HNta-2 Co+2
USER_PUNCH
headings hours Co_sorb CoNta_sorb Biomass
start
10 punch TOTAL_TIME/3600 + 3600/2/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
USER_GRAPH Example 15A
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
-chart_title "Example 15"
-axis_titles "Time / hours" "umol / kgw" "pH"
-axis_scale x_axis 0 75
-axis_scale y_axis 0 4
-axis_scale secondary_y_axis 5.799 6.8 0.2 0.1
-plot_concentration_vs t
-start
10 x = TOTAL_TIME/3600 + 3600/2/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
punch_frequency 1
print_cells 10
print_frequency 5
COPY solution 101 0 # initial column solution becomes influent
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20
END
USER_PUNCH
start
10 punch TOTAL_TIME/3600 + 3600/4/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
USER_GRAPH
-headings 20_cells: Co+2 CoNTA- HNTA-2 pH
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0
40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0
50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0
60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
punch_frequency 2
print_cells 20
print_frequency 10
COPY cell 101 0
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
--------------------------------
End of Run after 15.074 Seconds.
--------------------------------

192
phreeqc3-examples/examples_pc/ex15b.out
View File

@ -1,192 +0,0 @@
Input file: ..\examples\ex15b
Output file: ex15b.out
Database file: ..\examples\ex15.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
***********
PRINT
reset false
status false
SOLUTION 0 Pulse solution with NTA and cobalt
units umol/L
pH 6
C .49
O(0) 62.5
Nta 5.23
Co 5.23
Na 1000
Cl 1000
SOLUTION 1-10 Background solution initially filling column
units umol/L
pH 6
C .49
O(0) 62.5
Na 1000
Cl 1000
COPY solution 0 100 # to use with 20 cells
COPY solution 1 101
END
RATES Rate expressions for the four kinetic reactions
HNTA-2
start
10 Ks = 7.64e-7
20 Ka = 6.25e-6
30 qm = 1.407e-3/3600
40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2"))
50 f2 = MOL("O2")/(Ka + MOL("O2"))
60 rate = -qm * KIN("Biomass") * f1 * f2
70 moles = rate * TIME
80 PUT(rate, 1) # save the rate for use in Biomass rate calculation
90 SAVE moles
end
Biomass
start
10 Y = 65.14
20 b = 0.00208/3600
30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation
40 rate = -Y*rate -b*M
50 moles = -rate * TIME
60 if (M + moles) < 0 then moles = -M
70 SAVE moles
end
Co_sorption
start
10 km = 1/3600
20 kd = 5.07e-3
30 solids = 3.75e3
40 rate = -km*(MOL("Co+2") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
CoNta_sorption
start
10 km = 1/3600
20 kd = 5.33e-4
30 solids = 3.75e3
40 rate = -km*(MOL("CoNta-") - (M/solids)/kd)
50 moles = rate * TIME
60 if (M - moles) < 0 then moles = M
70 SAVE moles
end
KINETICS 1-10 Four kinetic reactions for all cells
HNTA-2
formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1.
Biomass
formula H 0.0
m 1.36e-4
Co_sorption
formula CoCl2
m 0.0
tol 1e-11
CoNta_sorption
formula NaCoNta
m 0.0
tol 1e-11
COPY kinetics 1 101 # to use with 20 cells
END
SELECTED_OUTPUT
file ex15.sel
molalities Nta-3 CoNta- HNta-2 Co+2
USER_PUNCH
headings hours Co_sorb CoNta_sorb Biomass
start
10 punch TOTAL_TIME/3600 + 3600/2/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
punch_frequency 1
print_cells 10
print_frequency 5
warnings false
USER_GRAPH Example 15B
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-headings 10_cells: Co+2 CoNTA- Biomass
-chart_title "Example 15, Sorbed Species"
-axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
-axis_scale x_axis 0 75
-axis_scale y_axis 0 2
-axis_scale secondary_y_axis 0 0.4
-plot_concentration_vs t
-start
10 x = TOTAL_TIME/3600 + 3600/2/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4
50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4
-end
COPY solution 101 0
END
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0
COPY cell 101 1-20
END
USER_PUNCH
start
10 punch TOTAL_TIME/3600 + 3600/4/3600
20 punch KIN("Co_sorption")/3.75e3
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
punch_frequency 2
print_cells 20
print_frequency 10
USER_GRAPH
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-headings 20_cells: Co+2 CoNTA- Biomass
-start
10 x = TOTAL_TIME/3600 + 3600/4/3600
20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0
30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0
40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0
60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0
-end
COPY cell 101 0
END
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
--------------------------------
End of Run after 15.023 Seconds.
--------------------------------

443
phreeqc3-examples/examples_pc/ex16.out
View File

@ -1,443 +0,0 @@
Input file: ..\examples\ex16
Output file: ex16.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 16.--Inverse modeling of Sierra springs
SOLUTION_SPREAD
units mmol/L
Number pH Si Ca Mg Na K Alkalinity S(6) Cl
1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014
2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03
INVERSE_MODELING 1
solutions 1 2
uncertainty 0.025
range
phases
Halite
Gypsum
Kaolinite precip
Ca-montmorillonite precip
CO2(g)
Calcite
Chalcedony precip
Biotite dissolve
Plagioclase dissolve
balances
Ca 0.05 0.025
PHASES
Biotite
KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4
log_k 0.0 # No log_k, Inverse modeling only
Plagioclase
Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
log_k 0.0 # No log_k, inverse modeling only
END
-----
TITLE
-----
Example 16.--Inverse modeling of Sierra springs
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 3.280e-004 3.280e-004
Ca 7.800e-005 7.800e-005
Cl 1.400e-005 1.400e-005
K 2.800e-005 2.800e-005
Mg 2.900e-005 2.900e-005
Na 1.340e-004 1.340e-004
S(6) 1.000e-005 1.000e-005
Si 2.730e-004 2.730e-004
----------------------------Description of solution----------------------------
pH = 6.200
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 37
Density (g/cm3) = 0.99708
Volume (L) = 1.00305
Activity of water = 1.000
Ionic strength = 4.851e-004
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 7.824e-004
Total CO2 (mol/kg) = 7.824e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.400e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
Iterations = 8
Total H = 1.110139e+002
Total O = 5.550924e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 6.465e-007 6.310e-007 -6.189 -6.200 -0.011 0.00
OH- 1.645e-008 1.604e-008 -7.784 -7.795 -0.011 -4.12
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(4) 7.824e-004
CO2 4.539e-004 4.539e-004 -3.343 -3.343 0.000 30.26
HCO3- 3.280e-004 3.200e-004 -3.484 -3.495 -0.011 24.58
CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66
NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41
MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47
CO3-2 2.627e-008 2.378e-008 -7.581 -7.624 -0.043 -4.41
CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60
MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09
NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67
Ca 7.800e-005
Ca+2 7.760e-005 7.023e-005 -4.110 -4.153 -0.043 -18.17
CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66
CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50
CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60
CaOH+ 1.894e-011 1.847e-011 -10.723 -10.733 -0.011 (0)
CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0)
Cl 1.400e-005
Cl- 1.400e-005 1.365e-005 -4.854 -4.865 -0.011 18.07
H(0) 5.636e-024
H2 2.818e-024 2.818e-024 -23.550 -23.550 0.000 28.61
K 2.800e-005
K+ 2.800e-005 2.730e-005 -4.553 -4.564 -0.011 9.00
KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0)
Mg 2.900e-005
Mg+2 2.885e-005 2.612e-005 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47
MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84
MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09
MgOH+ 1.541e-010 1.503e-010 -9.812 -9.823 -0.011 (0)
Na 1.340e-004
Na+ 1.339e-004 1.306e-004 -3.873 -3.884 -0.011 -1.40
NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41
NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41
NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67
NaOH 2.095e-022 2.095e-022 -21.679 -21.679 0.000 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -45.280 -45.280 0.000 30.40
S(6) 1.000e-005
SO4-2 9.827e-006 8.892e-006 -5.008 -5.051 -0.043 13.98
CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50
MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84
NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41
KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0)
HSO4- 5.594e-010 5.455e-010 -9.252 -9.263 -0.011 40.27
CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0)
Si 2.730e-004
H4SiO4 2.729e-004 2.730e-004 -3.564 -3.564 0.000 52.08
H3SiO4- 6.542e-008 6.379e-008 -7.184 -7.195 -0.011 27.96
H2SiO4-2 7.598e-015 6.877e-015 -14.119 -14.163 -0.043 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -4.93 -9.20 -4.28 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3
Calcite -3.30 -11.78 -8.48 CaCO3
Chalcedony -0.01 -3.56 -3.55 SiO2
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.88 -3.34 -1.46 CO2
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
H2(g) -20.45 -23.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -10.32 -8.75 1.57 NaCl
O2(g) -42.39 -45.28 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.85 -3.56 -2.71 SiO2
Sylvite -10.33 -9.43 0.90 KCl
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
Initial solution 2.
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 8.951e-004 8.951e-004
Ca 2.600e-004 2.600e-004
Cl 3.000e-005 3.000e-005
K 4.000e-005 4.000e-005
Mg 7.101e-005 7.101e-005
Na 2.590e-004 2.590e-004
S(6) 2.500e-005 2.500e-005
Si 4.100e-004 4.100e-004
----------------------------Description of solution----------------------------
pH = 6.800
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 95
Density (g/cm3) = 0.99713
Volume (L) = 1.00309
Activity of water = 1.000
Ionic strength = 1.313e-003
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 1.199e-003
Total CO2 (mol/kg) = 1.199e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.400e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
Iterations = 7
Total H = 1.110150e+002
Total O = 5.551125e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.647e-007 1.585e-007 -6.783 -6.800 -0.017 0.00
OH- 6.652e-008 6.386e-008 -7.177 -7.195 -0.018 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(4) 1.199e-003
HCO3- 8.903e-004 8.554e-004 -3.050 -3.068 -0.017 24.60
CO2 3.047e-004 3.048e-004 -3.516 -3.516 0.000 30.26
CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68
MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48
NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41
CO3-2 2.970e-007 2.531e-007 -6.527 -6.597 -0.069 -4.35
CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60
MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09
NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66
Ca 2.600e-004
Ca+2 2.567e-004 2.187e-004 -3.591 -3.660 -0.070 -18.13
CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68
CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50
CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60
CaOH+ 2.385e-010 2.290e-010 -9.623 -9.640 -0.018 (0)
CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0)
Cl 3.000e-005
Cl- 3.000e-005 2.880e-005 -4.523 -4.541 -0.018 18.08
H(0) 3.555e-025
H2 1.778e-025 1.778e-025 -24.750 -24.750 0.000 28.61
K 4.000e-005
K+ 4.000e-005 3.840e-005 -4.398 -4.416 -0.018 9.01
KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0)
Mg 7.101e-005
Mg+2 7.008e-005 5.977e-005 -4.154 -4.224 -0.069 -21.81
MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48
MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84
MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09
MgOH+ 1.424e-009 1.369e-009 -8.846 -8.864 -0.017 (0)
Na 2.590e-004
Na+ 2.585e-004 2.482e-004 -3.588 -3.605 -0.018 -1.38
NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41
NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44
NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66
NaOH 1.585e-021 1.585e-021 -20.800 -20.800 0.000 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -42.880 -42.880 0.000 30.40
S(6) 2.500e-005
SO4-2 2.389e-005 2.035e-005 -4.622 -4.692 -0.070 14.03
CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50
MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84
NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44
KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0)
HSO4- 3.265e-010 3.135e-010 -9.486 -9.504 -0.018 40.28
CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0)
Si 4.100e-004
H4SiO4 4.096e-004 4.098e-004 -3.388 -3.387 0.000 52.08
H3SiO4- 3.970e-007 3.812e-007 -6.401 -6.419 -0.018 27.98
H2SiO4-2 1.920e-013 1.636e-013 -12.717 -12.786 -0.069 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -4.07 -8.35 -4.28 CaSO4
Aragonite -1.92 -10.26 -8.34 CaCO3
Calcite -1.78 -10.26 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.06 -3.52 -1.46 CO2
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
H2(g) -21.65 -24.75 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -9.72 -8.15 1.57 NaCl
O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.68 -3.39 -2.71 SiO2
Sylvite -9.86 -8.96 0.90 KCl
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1:
Input Delta Input+Delta
pH 6.200e+000 + 0.000e+000 = 6.200e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 7.824e-004 + 0.000e+000 = 7.824e-004
Ca 7.800e-005 + -2.550e-006 = 7.545e-005
Cl 1.400e-005 + 0.000e+000 = 1.400e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.800e-005 + -7.000e-007 = 2.730e-005
Mg 2.900e-005 + 0.000e+000 = 2.900e-005
Na 1.340e-004 + 0.000e+000 = 1.340e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.000e-005 + 0.000e+000 = 1.000e-005
Si 2.730e-004 + 0.000e+000 = 2.730e-004
Solution 2:
Input Delta Input+Delta
pH 6.800e+000 + 0.000e+000 = 6.800e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 1.199e-003 + 0.000e+000 = 1.199e-003
Ca 2.600e-004 + 0.000e+000 = 2.600e-004
Cl 3.000e-005 + 0.000e+000 = 3.000e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 4.000e-005 + 1.000e-006 = 4.100e-005
Mg 7.101e-005 + -8.979e-007 = 7.011e-005
Na 2.590e-004 + 0.000e+000 = 2.590e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 2.500e-005 + 0.000e+000 = 2.500e-005
Si 4.100e-004 + 0.000e+000 = 4.100e-004
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Halite 1.600e-005 1.490e-005 1.710e-005 NaCl
Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O
Kaolinite -3.392e-005 -5.587e-005 -1.224e-005 Al2Si2O5(OH)4
Ca-Montmorillon -8.090e-005 -1.100e-004 -5.154e-005 Ca0.165Al2.33Si3.67O10(OH)2
CO2(g) 3.006e-004 2.362e-004 3.655e-004 CO2
Calcite 1.161e-004 1.007e-004 1.309e-004 CaCO3
Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2
Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8
Redox mole transfers:
Sum of residuals (epsilons in documentation): 4.821e+000
Sum of delta/uncertainty limit: 4.821e+000
Maximum fractional error in element concentration: 3.269e-002
Model contains minimum number of phases.
===============================================================================
Solution 1:
Input Delta Input+Delta
pH 6.200e+000 + 0.000e+000 = 6.200e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 7.824e-004 + 0.000e+000 = 7.824e-004
Ca 7.800e-005 + -2.550e-006 = 7.545e-005
Cl 1.400e-005 + 0.000e+000 = 1.400e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.800e-005 + -7.000e-007 = 2.730e-005
Mg 2.900e-005 + 0.000e+000 = 2.900e-005
Na 1.340e-004 + 0.000e+000 = 1.340e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.000e-005 + 0.000e+000 = 1.000e-005
Si 2.730e-004 + 0.000e+000 = 2.730e-004
Solution 2:
Input Delta Input+Delta
pH 6.800e+000 + 0.000e+000 = 6.800e+000
Al 0.000e+000 + 0.000e+000 = 0.000e+000
Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 1.199e-003 + 0.000e+000 = 1.199e-003
Ca 2.600e-004 + 0.000e+000 = 2.600e-004
Cl 3.000e-005 + 0.000e+000 = 3.000e-005
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 4.000e-005 + 1.000e-006 = 4.100e-005
Mg 7.101e-005 + -8.980e-007 = 7.011e-005
Na 2.590e-004 + 0.000e+000 = 2.590e-004
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 2.500e-005 + 0.000e+000 = 2.500e-005
Si 4.100e-004 + 0.000e+000 = 4.100e-004
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Halite 1.600e-005 1.490e-005 1.710e-005 NaCl
Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O
Kaolinite -1.282e-004 -1.403e-004 -1.159e-004 Al2Si2O5(OH)4
CO2(g) 3.140e-004 2.490e-004 3.794e-004 CO2
Calcite 1.028e-004 8.680e-005 1.182e-004 CaCO3
Chalcedony -1.084e-004 -1.473e-004 -6.906e-005 SiO2
Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2
Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8
Redox mole transfers:
Sum of residuals (epsilons in documentation): 4.821e+000
Sum of delta/uncertainty limit: 4.821e+000
Maximum fractional error in element concentration: 3.269e-002
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 2
Number of minimal models found: 2
Number of infeasible sets of phases saved: 20
Number of calls to cl1: 62
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.589 Seconds.
-------------------------------

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phreeqc3-examples/examples_pc/ex17.out
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@ -1,359 +0,0 @@
Input file: ..\examples\ex17
Output file: ex17.out
Database file: ..\database\pitzer.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
PITZER
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
SOLUTION 1 Black Sea water
units mg/L
density 1.014
pH 8.0 # estimated
Ca 233
Mg 679
Na 5820
K 193
S(6) 1460
Cl 10340
Br 35
C 1 CO2(g) -3.5
SOLUTION 2 Composition during halite precipitation
units mg/L
density 1.271
pH 5.0 # estimated
Ca 0.0
Mg 50500
Na 55200
K 15800
S(6) 76200
Cl 187900
Br 2670
C 1 CO2(g) -3.5
INVERSE_MODELING
solutions 1 2
uncertainties .025
range
balances
Br
K
Mg
phases
H2O(g) pre
Calcite pre
CO2(g) pre
Gypsum pre
Halite pre
Glauberite pre
Polyhalite pre
END
-----
TITLE
-----
Example 17.--Inverse modeling of Black Sea water evaporation
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Black Sea water
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 4.401e-004 4.401e-004
C 8.453e-004 8.453e-004 Equilibrium with CO2(g)
Ca 5.841e-003 5.841e-003
Cl 2.930e-001 2.930e-001
K 4.960e-003 4.960e-003
Mg 2.807e-002 2.807e-002
Na 2.544e-001 2.544e-001
S(6) 1.527e-002 1.527e-002
----------------------------Description of solution----------------------------
pH = 8.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 31362
Density (g/cm3) = 1.01094
Volume (L) = 1.00889
Activity of water = 0.990
Ionic strength = 3.752e-001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 8.684e-004
Total CO2 (mol/kg) = 8.453e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9
Gamma iterations = 3
Osmotic coefficient = 0.89851
Density of water = 0.99706
Total H = 1.110132e+002
Total O = 5.556983e+001
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99
H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00
H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07
Br 4.401e-004
Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36
C(4) 8.453e-004
HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95
CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27
MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09
CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26
Ca 5.841e-003
Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97
Cl 2.930e-001
Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61
K 4.960e-003
K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48
Mg 2.807e-002
Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69
MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09
MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0)
Na 2.544e-001
Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79
S(6) 1.527e-002
SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27
HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.28 -5.51 -4.22 CaSO4
Aragonite -0.26 -8.48 -8.22 CaCO3
Arcanite -5.83 -7.61 -1.78 K2SO4
Bischofite -8.02 -3.57 4.46 MgCl2:6H2O
Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.25 -14.13 -10.88 Mg(OH)2
Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2
Calcite -0.07 -8.48 -8.41 CaCO3
Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2
Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O
Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O
Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2
Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2
Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O
H2O(g) -1.51 -0.00 1.50 H2O
Halite -3.01 -1.44 1.57 NaCl
Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O
Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O
Kalicinite -6.05 -16.11 -10.06 KHCO3
Kieserite -4.68 -4.80 -0.12 MgSO4:H2O
Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O
Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O
Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O
Magnesite 0.06 -7.77 -7.83 MgCO3
Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O
Misenite -75.64 -86.45 -10.81 K8H6(SO4)7
Nahcolite -3.64 -14.38 -10.74 NaHCO3
Natron -6.34 -7.16 -0.82 Na2CO3:10H2O
Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O
Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O
Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.64 -14.83 -5.19 Ca(OH)2
Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O
Sylvite -4.07 -3.17 0.90 KCl
Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O
Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O
Initial solution 2. Composition during halite precipitation
-----------------------------Solution composition------------------------------
Elements Molality Moles
Br 3.785e-002 3.785e-002
C 7.206e-006 7.206e-006 Equilibrium with CO2(g)
Cl 6.004e+000 6.004e+000
K 4.578e-001 4.578e-001
Mg 2.354e+000 2.354e+000
Na 2.720e+000 2.720e+000
S(6) 8.986e-001 8.986e-001
----------------------------Description of solution----------------------------
pH = 5.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 598313
Density (g/cm3) = 1.26987
Volume (L) = 1.17915
Activity of water = 0.681
Ionic strength = 1.111e+001
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 7.758e-006
Total CO2 (mol/kg) = 7.206e-006
Temperature (deg C) = 25.00
Electrical balance (eq) = 4.629e-002
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
Iterations = 16
Gamma iterations = 7
Osmotic coefficient = 1.71249
Density of water = 0.99706
Total H = 1.110124e+002
Total O = 5.910065e+001
----------------------------Distribution of species----------------------------
MacInnes MacInnes
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.602e-007 1.000e-005 -6.252 -5.000 1.252 0.00
OH- 1.205e-008 6.857e-010 -7.919 -9.164 -1.245 9.31
H2O 5.551e+001 6.806e-001 1.744 -0.167 0.000 18.07
Br 3.785e-002
Br- 3.785e-002 4.950e-002 -1.422 -1.305 0.116 27.92
C(4) 7.206e-006
HCO3- 4.558e-006 3.398e-007 -5.341 -6.469 -1.128 47.51
CO2 2.575e-006 1.096e-005 -5.589 -4.960 0.629 30.26
MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09
CO3-2 5.877e-009 1.556e-012 -8.231 -11.808 -3.577 14.84
Cl 6.004e+000
Cl- 6.004e+000 4.512e+000 0.778 0.654 -0.124 20.71
K 4.578e-001
K+ 4.578e-001 4.785e-001 -0.339 -0.320 0.019 14.34
Mg 2.354e+000
Mg+2 2.354e+000 5.091e+001 0.372 1.707 1.335 -15.59
MgOH+ 6.271e-006 5.379e-006 -5.203 -5.269 -0.067 (0)
MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09
Na 2.720e+000
Na+ 2.720e+000 8.671e+000 0.435 0.938 0.503 2.74
S(6) 8.986e-001
SO4-2 8.986e-001 2.260e-003 -0.046 -2.646 -2.599 31.36
HSO4- 2.669e-006 2.153e-006 -5.574 -5.667 -0.093 42.44
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Arcanite -1.51 -3.29 -1.78 K2SO4
Bischofite -2.44 2.01 4.46 MgCl2:6H2O
Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O
Brucite -5.74 -16.62 -10.88 Mg(OH)2
Burkeite -10.70 -11.47 -0.77 Na6CO3(SO4)2
Carnallite -1.98 2.35 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O
Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2
H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.02 1.59 1.57 NaCl
Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O
Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O
Kalicinite -7.07 -17.13 -10.06 KHCO3
Kieserite -0.98 -1.11 -0.12 MgSO4:H2O
Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O
Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O
Magnesite -2.27 -10.10 -7.83 MgCO3
Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O
Misenite -40.28 -51.08 -10.81 K8H6(SO4)7
Nahcolite -5.13 -15.87 -10.74 NaHCO3
Natron -10.78 -11.60 -0.82 Na2CO3:10H2O
Nesquehonite -5.44 -10.60 -5.17 MgCO3:3H2O
Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O
Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.57 0.33 0.90 KCl
Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1: Black Sea water
Input Delta Input+Delta
pH 8.000e+000 + 0.000e+000 = 8.000e+000
Alkalinity 8.684e-004 + 0.000e+000 = 8.684e-004
Br 4.401e-004 + 0.000e+000 = 4.401e-004
C(4) 8.453e-004 + 0.000e+000 = 8.453e-004
Ca 5.841e-003 + 0.000e+000 = 5.841e-003
Cl 2.930e-001 + 8.006e-004 = 2.938e-001
K 4.960e-003 + 1.034e-004 = 5.063e-003
Mg 2.807e-002 + -7.018e-004 = 2.737e-002
Na 2.544e-001 + 0.000e+000 = 2.544e-001
S(6) 1.527e-002 + 7.486e-005 = 1.535e-002
Solution 2: Composition during halite precipitation
Input Delta Input+Delta
pH 5.000e+000 + 0.000e+000 = 5.000e+000
Alkalinity 7.758e-006 + -1.940e-007 = 7.564e-006
Br 3.785e-002 + 9.440e-004 = 3.880e-002
C(4) 7.206e-006 + 1.802e-007 = 7.387e-006
Ca 0.000e+000 + 0.000e+000 = 0.000e+000
Cl 6.004e+000 + 1.501e-001 = 6.154e+000
K 4.578e-001 + -1.144e-002 = 4.464e-001
Mg 2.354e+000 + 5.884e-002 = 2.413e+000
Na 2.720e+000 + -4.642e-002 = 2.674e+000
S(6) 8.986e-001 + -2.247e-002 = 8.761e-001
Solution fractions: Minimum Maximum
Solution 1 8.815e+001 8.780e+001 8.815e+001
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O
Calcite -3.827e-002 -3.923e-002 -3.716e-002 CaCO3
CO2(g) -3.624e-002 -3.906e-002 -3.328e-002 CO2
Gypsum -4.767e-001 -4.905e-001 -4.609e-001 CaSO4:2H2O
Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl
Redox mole transfers:
Sum of residuals (epsilons in documentation): 1.923e+002
Sum of delta/uncertainty limit: 9.820e+000
Maximum fractional error in element concentration: 2.500e-002
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 1
Number of minimal models found: 1
Number of infeasible sets of phases saved: 11
Number of calls to cl1: 29
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.593 Seconds.
-------------------------------

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phreeqc3-examples/examples_pc/ex17b.out
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Input file: ..\examples\ex18
Output file: ex18.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 18.--Inverse modeling of Madison aquifer
SOLUTION 1 Recharge number 3
units mmol/kgw
temp 9.9
pe 0.
pH 7.55
Ca 1.2
Mg 1.01
Na 0.02
K 0.02
Fe(2) 0.001
Cl 0.02
S(6) 0.16
S(-2) 0
C(4) 4.30
isotope 13C -7.0 1.4
isotope 34S 9.7 0.9
SOLUTION 2 Mysse
units mmol/kgw
temp 63.
pH 6.61
pe 0.
redox S(6)/S(-2)
Ca 11.28
Mg 4.54
Na 31.89
K 2.54
Fe(2) 0.0004
Cl 17.85
S(6) 19.86
S(-2) 0.26
C(4) 6.87
isotope 13C -2.3 0.2
isotope 34S(6) 16.3 1.5
isotope 34S(-2) -22.1 7
INVERSE_MODELING 1
solutions 1 2
uncertainty 0.05
range
isotopes
13C
34S
balances
Fe(2) 1.0
ph 0.1
phases
Dolomite dis 13C 3.0 2
Calcite pre 13C -1.5 1
Anhydrite dis 34S 13.5 2
CH2O dis 13C -25.0 5
Goethite
Pyrite pre 34S -22. 2
CaX2 pre
Ca.75Mg.25X2 pre
MgX2 pre
NaX
Halite
Sylvite
PHASES
Sylvite
KCl = K+ + Cl-
log_k 0.0
CH2O
CH2O + H2O = CO2 + 4H+ + 4e-
log_k 0.0
EXCHANGE_SPECIES
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
log_k 0.0
END
-----
TITLE
-----
Example 18.--Inverse modeling of Madison aquifer
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Recharge number 3
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 4.300e-003 4.300e-003
Ca 1.200e-003 1.200e-003
Cl 2.000e-005 2.000e-005
Fe(2) 1.000e-006 1.000e-006
K 2.000e-005 2.000e-005
Mg 1.010e-003 1.010e-003
Na 2.000e-005 2.000e-005
S(6) 1.600e-004 1.600e-004
----------------------------Description of solution----------------------------
pH = 7.550
pe = 0.000
Specific Conductance (uS/cm, 9 oC) = 272
Density (g/cm3) = 0.99999
Volume (L) = 1.00057
Activity of water = 1.000
Ionic strength = 6.547e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 4.016e-003
Total CO2 (mol/kg) = 4.300e-003
Temperature (deg C) = 9.90
Electrical balance (eq) = 1.061e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
Iterations = 8
Total H = 1.110164e+002
Total O = 5.551946e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.126e-007 1.034e-007 -6.948 -6.985 -0.037 -4.98
H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.02
C(4) 4.300e-003
HCO3- 3.929e-003 3.622e-003 -2.406 -2.441 -0.035 23.01
CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001 35.36
MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93
CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96
CO3-2 5.766e-006 4.167e-006 -5.239 -5.380 -0.141 -6.79
CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66
MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07
FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0)
NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41
FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0)
NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67
Ca 1.200e-003
Ca+2 1.152e-003 8.322e-004 -2.939 -3.080 -0.141 -18.31
CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96
CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78
CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66
CaOH+ 5.327e-009 4.900e-009 -8.274 -8.310 -0.036 (0)
CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0)
Cl 2.000e-005
Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037 17.40
FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0)
Fe(2) 1.000e-006
Fe+2 7.296e-007 5.297e-007 -6.137 -6.276 -0.139 -23.19
FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0)
FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0)
FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0)
FeOH+ 1.965e-009 1.811e-009 -8.707 -8.742 -0.036 (0)
FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0)
Fe(OH)2 1.369e-013 1.371e-013 -12.864 -12.863 0.001 (0)
FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0)
Fe(OH)3- 1.677e-016 1.545e-016 -15.775 -15.811 -0.036 (0)
H(0) 1.316e-018
H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001 28.63
K 2.000e-005
K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037 8.43
KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0)
Mg 1.010e-003
Mg+2 9.661e-004 7.009e-004 -3.015 -3.154 -0.139 -21.10
MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93
MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11
MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07
MgOH+ 2.324e-008 2.147e-008 -7.634 -7.668 -0.034 (0)
Na 2.000e-005
Na+ 1.982e-005 1.825e-005 -4.703 -4.739 -0.036 -2.33
NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41
NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16
NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67
NaOH 1.885e-022 1.888e-022 -21.725 -21.724 0.001 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001 28.94
S(6) 1.600e-004
SO4-2 1.364e-004 9.822e-005 -3.865 -4.008 -0.143 11.51
CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78
MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11
KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0)
NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16
FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0)
HSO4- 2.151e-010 1.978e-010 -9.667 -9.704 -0.036 38.92
CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0)
FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(283 K, 1 atm)
Anhydrite -2.97 -7.09 -4.12 CaSO4
Aragonite -0.21 -8.46 -8.25 CaCO3
Calcite -0.05 -8.46 -8.41 CaCO3
CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.01 -9.47 1.54 NaCl
Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O
O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Initial solution 2. Mysse
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 6.870e-003 6.870e-003
Ca 1.128e-002 1.128e-002
Cl 1.785e-002 1.785e-002
Fe(2) 4.000e-007 4.000e-007
K 2.540e-003 2.540e-003
Mg 4.540e-003 4.540e-003
Na 3.189e-002 3.189e-002
S(-2) 2.600e-004 2.600e-004
S(6) 1.986e-002 1.986e-002
----------------------------Description of solution----------------------------
pH = 6.610
pe = 0.000
Specific Conductance (uS/cm, 63 oC) = 10081
Density (g/cm3) = 0.98527
Volume (L) = 1.02100
Activity of water = 0.999
Ionic strength = 7.389e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.299e-003
Total CO2 (mol/kg) = 6.870e-003
Temperature (deg C) = 63.00
Electrical balance (eq) = 3.202e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12
Iterations = 8
Total H = 1.110179e+002
Total O = 5.560453e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6474 -0.2433
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.980e-007 4.607e-007 -6.223 -6.337 -0.113 -3.62
H+ 2.965e-007 2.455e-007 -6.528 -6.610 -0.082 0.00
H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000 18.35
C(4) 6.870e-003
HCO3- 4.604e-003 3.656e-003 -2.337 -2.437 -0.100 26.24
CO2 1.740e-003 1.770e-003 -2.759 -2.752 0.007 23.72
CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66
NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41
MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11
CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51
CO3-2 2.728e-006 1.085e-006 -5.564 -5.965 -0.401 -2.63
MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09
NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12
FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0)
FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0)
Ca 1.128e-002
Ca+2 7.604e-003 3.039e-003 -2.119 -2.517 -0.398 -17.56
CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42
CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66
CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51
CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0)
CaOH+ 2.614e-009 2.051e-009 -8.583 -8.688 -0.105 (0)
Cl 1.785e-002
Cl- 1.785e-002 1.382e-002 -1.748 -1.859 -0.111 18.29
FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0)
Fe(2) 4.000e-007
Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0)
Fe+2 6.004e-008 2.467e-008 -7.222 -7.608 -0.386 -19.91
FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0)
FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0)
Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0)
FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0)
FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0)
FeOH+ 4.987e-010 3.937e-010 -9.302 -9.405 -0.103 (0)
Fe(OH)2 2.514e-013 2.557e-013 -12.600 -12.592 0.007 (0)
FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0)
Fe(OH)3- 6.814e-017 5.380e-017 -16.167 -16.269 -0.103 (0)
H(0) 1.182e-009
H2 5.912e-010 6.013e-010 -9.228 -9.221 0.007 28.58
K 2.540e-003
K+ 2.393e-003 1.848e-003 -2.621 -2.733 -0.112 10.02
KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0)
Mg 4.540e-003
MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77
Mg+2 2.094e-003 8.664e-004 -2.679 -3.062 -0.383 -22.47
MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11
MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09
MgOH+ 3.332e-007 2.685e-007 -6.477 -6.571 -0.094 (0)
Na 3.189e-002
Na+ 3.074e-002 2.426e-002 -1.512 -1.615 -0.103 0.16
NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89
NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41
NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12
NaOH 1.099e-018 1.118e-018 -17.959 -17.952 0.007 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -63.070 -63.062 0.007 32.51
S(-2) 2.600e-004
HS- 1.483e-004 1.143e-004 -3.829 -3.942 -0.113 21.39
H2S 1.111e-004 1.130e-004 -3.954 -3.947 0.007 37.26
Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0)
Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0)
S-2 1.456e-009 5.657e-010 -8.837 -9.247 -0.411 (0)
S(6) 1.986e-002
SO4-2 1.296e-002 5.003e-003 -1.887 -2.301 -0.413 16.30
CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42
MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77
NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89
KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0)
HSO4- 3.883e-007 3.047e-007 -6.411 -6.516 -0.105 41.70
FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0)
CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0)
FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.07 -4.82 -4.75 CaSO4
Aragonite 0.19 -8.48 -8.67 CaCO3
Calcite 0.31 -8.48 -8.79 CaCO3
CH2O -14.60 -14.60 0.00 CH2O
CO2(g) -0.97 -2.75 -1.79 CO2
Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2
FeS(ppt) -1.02 -4.94 -3.92 FeS
Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.62 -10.55 -7.94 H2S
Halite -5.07 -3.47 1.59 NaCl
Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O
O2(g) -59.99 -63.06 -3.07 O2
Pyrite 7.98 -9.57 -17.54 FeS2
Siderite -2.48 -13.57 -11.10 FeCO3
Sulfur -2.12 1.98 4.09 S
Sylvite -4.59 -4.59 0.00 KCl
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+000 + 0.000e+000 = 7.550e+000
Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 4.300e-003 + 0.000e+000 = 4.300e-003
Ca 1.200e-003 + 0.000e+000 = 1.200e-003
Cl 2.000e-005 + 0.000e+000 = 2.000e-005
Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.000e-005 + 0.000e+000 = 2.000e-005
Mg 1.010e-003 + 0.000e+000 = 1.010e-003
Na 2.000e-005 + 0.000e+000 = 2.000e-005
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.600e-004 + 0.000e+000 = 1.600e-004
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -7 + 0 = -7
13C(4) -7 + 0 = -7
34S(-2) 9.7 + 0 = 9.7
34S(6) 9.7 + 0 = 9.7
Solution 2: Mysse
Input Delta Input+Delta
pH 6.610e+000 + 0.000e+000 = 6.610e+000
Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 6.870e-003 + 0.000e+000 = 6.870e-003
Ca 1.128e-002 + 0.000e+000 = 1.128e-002
Cl 1.785e-002 + 0.000e+000 = 1.785e-002
Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 1.182e-009 + 0.000e+000 = 1.182e-009
K 2.540e-003 + 0.000e+000 = 2.540e-003
Mg 4.540e-003 + 0.000e+000 = 4.540e-003
Na 3.189e-002 + -1.216e-003 = 3.067e-002
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004
S(6) 1.986e-002 + 9.930e-004 = 2.085e-002
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -2.3 + 0 = -2.3
13C(4) -2.3 + 0 = -2.3
34S(-2) -22.1 + 0 = -22.1
34S(6) 16.3 + 0 = 16.3
Isotopic composition of phases:
13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.704733 = 12.7953
13C CH2O -25 + 3.85425 = -21.1457
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 9.999e-001 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Dolomite 1.120e-002 1.022e-002 1.195e-002 CaMg(CO3)2
Calcite -2.404e-002 -2.597e-002 -2.111e-002 CaCO3
Anhydrite 2.292e-002 2.036e-002 2.377e-002 CaSO4
CH2O 4.208e-003 2.467e-003 5.795e-003 CH2O
Goethite 9.829e-004 5.106e-004 1.414e-003 FeOOH
Pyrite -9.835e-004 -1.413e-003 -5.123e-004 FeS2
MgX2 -7.672e-003 -8.598e-003 -6.972e-003 MgX2
NaX 1.534e-002 1.394e-002 1.720e-002 NaX
Halite 1.531e-002 1.429e-002 1.633e-002 NaCl
Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl
Redox mole transfers:
Fe(3) 9.829e-004
H(0) -1.182e-009
S(-2) -2.227e-003
Sum of residuals (epsilons in documentation): 2.303e+000
Sum of delta/uncertainty limit: 4.414e+000
Maximum fractional error in element concentration: 5.000e-002
Model contains minimum number of phases.
===============================================================================
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+000 + 0.000e+000 = 7.550e+000
Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 4.300e-003 + 0.000e+000 = 4.300e-003
Ca 1.200e-003 + 0.000e+000 = 1.200e-003
Cl 2.000e-005 + 0.000e+000 = 2.000e-005
Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.000e-005 + 0.000e+000 = 2.000e-005
Mg 1.010e-003 + 0.000e+000 = 1.010e-003
Na 2.000e-005 + 0.000e+000 = 2.000e-005
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.600e-004 + 0.000e+000 = 1.600e-004
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -7 + 0 = -7
13C(4) -7 + 0 = -7
34S(-2) 9.7 + 0 = 9.7
34S(6) 9.7 + 0 = 9.7
Solution 2: Mysse
Input Delta Input+Delta
pH 6.610e+000 + 0.000e+000 = 6.610e+000
Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 6.870e-003 + -3.353e-004 = 6.535e-003
Ca 1.128e-002 + 0.000e+000 = 1.128e-002
Cl 1.785e-002 + 0.000e+000 = 1.785e-002
Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 1.182e-009 + 0.000e+000 = 1.182e-009
K 2.540e-003 + 0.000e+000 = 2.540e-003
Mg 4.540e-003 + 0.000e+000 = 4.540e-003
Na 3.189e-002 + -1.216e-003 = 3.067e-002
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004
S(6) 1.986e-002 + 9.930e-004 = 2.085e-002
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -2.3 + 0 = -2.3
13C(4) -2.3 + 0 = -2.3
34S(-2) -22.1 + 0 = -22.1
34S(6) 16.3 + 0 = 16.3
Isotopic composition of phases:
13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.147137 = 13.3529
13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Dolomite 5.448e-003 4.995e-003 5.843e-003 CaMg(CO3)2
Calcite -1.215e-002 -1.336e-002 -1.065e-002 CaCO3
Anhydrite 2.254e-002 2.036e-002 2.298e-002 CaSO4
CH2O 3.489e-003 2.467e-003 4.303e-003 CH2O
Goethite 7.913e-004 5.106e-004 1.016e-003 FeOOH
Pyrite -7.919e-004 -1.016e-003 -5.123e-004 FeS2
Ca.75Mg.25X2 -7.672e-003 -8.598e-003 -6.972e-003 Ca.75Mg.25X2
NaX 1.534e-002 1.394e-002 1.720e-002 NaX
Halite 1.531e-002 1.429e-002 1.633e-002 NaCl
Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl
Redox mole transfers:
Fe(3) 7.913e-004
H(0) -1.182e-009
S(-2) -1.844e-003
Sum of residuals (epsilons in documentation): 3.290e+000
Sum of delta/uncertainty limit: 7.340e+000
Maximum fractional error in element concentration: 5.000e-002
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 2
Number of minimal models found: 2
Number of infeasible sets of phases saved: 28
Number of calls to cl1: 80
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.657 Seconds.
-------------------------------

74
phreeqc3-examples/examples_pc/ex19.out
View File

@ -1,74 +0,0 @@
Input file: ..\examples\ex19
Output file: ex19.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for
Cd sorption on loamy sand. Calculates Example 7.1
from Appelo and Postma, 2005. Data from Christensen, 1984.
SURFACE_MASTER_SPECIES
Linear Linear
Freundlich Freundlich
Langmuir Langmuir
SURFACE_SPECIES
Linear = Linear
Linear + Cd+2 = LinearCd+2
log_k -100.7 # log10(0.2) - 100
mole_balance LinearCdCl2
Freundlich = Freundlich
Freundlich + 0.722 Cd+2 = FreundlichCd+2
log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100
no_check
mole_balance FreundlichCdCl2
Langmuir = Langmuir
Langmuir + Cd+2 = LangmuirCd+2
log_k 6.56 # log10(112.4 / 30.9e-6)
mole_balance LangmuirCdCl2
SURFACE 1
Linear 1e100 1 1
Freundlich 1e100 1 1
Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6
no_edl
SOLUTION 1
pH 6
Ca 1
Cl 2
REACTION 1
CdCl2 1
0.7e-6 in 20
USER_GRAPH Example 19
-headings Linear Freundlich Langmuir
-chart_title "Sorption Isotherms"
-axis_titles "Dissolved Cd, in micrograms per kilogram water" "Sorbed Cd, in micrograms per gram soil"
-plot_tsv_file ex19_meas.tsv
-axis_scale x_axis 0 40
-axis_scale y_axis 0 6
-initial_solutions true
-start
10 x = act("Cd+2") * 112.4e6
20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2
30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2
40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2
-end
PRINT
reset false
-------------------------------
End of Run after 0.691 Seconds.
-------------------------------

172
phreeqc3-examples/examples_pc/ex19b.out
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@ -1,172 +0,0 @@
Input file: ..\examples\ex19b
Output file: ex19b.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil
PRINT
reset false
ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0
Excess meq Ca in DL = 0
Excess meq Cl in DL = 0
Surface charge = 0
Total Ca in/on organic matter = 0 CEC on OM = Zero divide in BASIC line
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'.
Value set to zero.
0 %.
ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0
Excess meq Ca in DL = 0
Excess meq Cl in DL = 0
Surface charge = 0
Total Ca in/on organic matter = 0 CEC on OM = 0 %.
ug Cd/L = 1.1240e-001 ug Cd/g = 2.0660e-001 Kd (L/kg) = 1.8381e+003 ug Cd/g in DL = 8.5947e-004
Excess meq Ca in DL = 1.3249e-005
Excess meq Cl in DL = -1.8095e-006
Surface charge = -1.5062e-005
Total Ca in/on organic matter = 1.2741e-006 CEC on OM = Zero divide in BASIC line
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'.
Value set to zero.
0 %.
ug Cd/L = 4.1724e+000 ug Cd/g = 7.2867e+000 Kd (L/kg) = 1.7464e+003 ug Cd/g in DL = 3.1870e-002
Excess meq Ca in DL = 1.3232e-005
Excess meq Cl in DL = -1.8088e-006
Surface charge = -1.5045e-005
Total Ca in/on organic matter = 1.2674e-006 CEC on OM = 4.5507e+000 %.
ug Cd/L = 8.4928e+000 ug Cd/g = 1.4100e+001 Kd (L/kg) = 1.6602e+003 ug Cd/g in DL = 6.4803e-002
Excess meq Ca in DL = 1.3215e-005
Excess meq Cl in DL = -1.8082e-006
Surface charge = -1.5028e-005
Total Ca in/on organic matter = 1.2609e-006 CEC on OM = 4.5274e+000 %.
ug Cd/L = 1.3073e+001 ug Cd/g = 2.0647e+001 Kd (L/kg) = 1.5794e+003 ug Cd/g in DL = 9.9645e-002
Excess meq Ca in DL = 1.3197e-005
Excess meq Cl in DL = -1.8076e-006
Surface charge = -1.5010e-005
Total Ca in/on organic matter = 1.2547e-006 CEC on OM = 4.5051e+000 %.
ug Cd/L = 1.7910e+001 ug Cd/g = 2.6932e+001 Kd (L/kg) = 1.5037e+003 ug Cd/g in DL = 1.3636e-001
Excess meq Ca in DL = 1.3180e-005
Excess meq Cl in DL = -1.8069e-006
Surface charge = -1.4992e-005
Total Ca in/on organic matter = 1.2487e-006 CEC on OM = 4.4837e+000 %.
ug Cd/L = 2.2997e+001 ug Cd/g = 3.2959e+001 Kd (L/kg) = 1.4332e+003 ug Cd/g in DL = 1.7490e-001
Excess meq Ca in DL = 1.3162e-005
Excess meq Cl in DL = -1.8063e-006
Surface charge = -1.4974e-005
Total Ca in/on organic matter = 1.2430e-006 CEC on OM = 4.4632e+000 %.
ug Cd/L = 2.8328e+001 ug Cd/g = 3.8738e+001 Kd (L/kg) = 1.3675e+003 ug Cd/g in DL = 2.1520e-001
Excess meq Ca in DL = 1.3144e-005
Excess meq Cl in DL = -1.8056e-006
Surface charge = -1.4956e-005
Total Ca in/on organic matter = 1.2376e-006 CEC on OM = 4.4437e+000 %.
ug Cd/L = 3.3892e+001 ug Cd/g = 4.4277e+001 Kd (L/kg) = 1.3064e+003 ug Cd/g in DL = 2.5719e-001
Excess meq Ca in DL = 1.3125e-005
Excess meq Cl in DL = -1.8049e-006
Surface charge = -1.4938e-005
Total Ca in/on organic matter = 1.2324e-006 CEC on OM = 4.4250e+000 %.
ug Cd/L = 3.9679e+001 ug Cd/g = 4.9588e+001 Kd (L/kg) = 1.2497e+003 ug Cd/g in DL = 3.0076e-001
Excess meq Ca in DL = 1.3107e-005
Excess meq Cl in DL = -1.8042e-006
Surface charge = -1.4919e-005
Total Ca in/on organic matter = 1.2274e-006 CEC on OM = 4.4071e+000 %.
ug Cd/L = 4.5678e+001 ug Cd/g = 5.4682e+001 Kd (L/kg) = 1.1971e+003 ug Cd/g in DL = 3.4584e-001
Excess meq Ca in DL = 1.3089e-005
Excess meq Cl in DL = -1.8036e-006
Surface charge = -1.4901e-005
Total Ca in/on organic matter = 1.2226e-006 CEC on OM = 4.3899e+000 %.
ug Cd/L = 5.1877e+001 ug Cd/g = 5.9571e+001 Kd (L/kg) = 1.1483e+003 ug Cd/g in DL = 3.9233e-001
Excess meq Ca in DL = 1.3070e-005
Excess meq Cl in DL = -1.8029e-006
Surface charge = -1.4882e-005
Total Ca in/on organic matter = 1.2180e-006 CEC on OM = 4.3736e+000 %.
ug Cd/L = 5.8264e+001 ug Cd/g = 6.4268e+001 Kd (L/kg) = 1.1031e+003 ug Cd/g in DL = 4.4013e-001
Excess meq Ca in DL = 1.3052e-005
Excess meq Cl in DL = -1.8022e-006
Surface charge = -1.4864e-005
Total Ca in/on organic matter = 1.2137e-006 CEC on OM = 4.3578e+000 %.
ug Cd/L = 6.4826e+001 ug Cd/g = 6.8784e+001 Kd (L/kg) = 1.0611e+003 ug Cd/g in DL = 4.8915e-001
Excess meq Ca in DL = 1.3033e-005
Excess meq Cl in DL = -1.8015e-006
Surface charge = -1.4845e-005
Total Ca in/on organic matter = 1.2095e-006 CEC on OM = 4.3428e+000 %.
ug Cd/L = 7.1553e+001 ug Cd/g = 7.3133e+001 Kd (L/kg) = 1.0221e+003 ug Cd/g in DL = 5.3930e-001
Excess meq Ca in DL = 1.3015e-005
Excess meq Cl in DL = -1.8008e-006
Surface charge = -1.4827e-005
Total Ca in/on organic matter = 1.2054e-006 CEC on OM = 4.3283e+000 %.
ug Cd/L = 7.8434e+001 ug Cd/g = 7.7323e+001 Kd (L/kg) = 9.8584e+002 ug Cd/g in DL = 5.9050e-001
Excess meq Ca in DL = 1.2996e-005
Excess meq Cl in DL = -1.8001e-006
Surface charge = -1.4809e-005
Total Ca in/on organic matter = 1.2016e-006 CEC on OM = 4.3144e+000 %.
ug Cd/L = 8.5458e+001 ug Cd/g = 8.1368e+001 Kd (L/kg) = 9.5214e+002 ug Cd/g in DL = 6.4265e-001
Excess meq Ca in DL = 1.2978e-005
Excess meq Cl in DL = -1.7994e-006
Surface charge = -1.4790e-005
Total Ca in/on organic matter = 1.1978e-006 CEC on OM = 4.3010e+000 %.
ug Cd/L = 9.2615e+001 ug Cd/g = 8.5276e+001 Kd (L/kg) = 9.2076e+002 ug Cd/g in DL = 6.9570e-001
Excess meq Ca in DL = 1.2960e-005
Excess meq Cl in DL = -1.7987e-006
Surface charge = -1.4772e-005
Total Ca in/on organic matter = 1.1942e-006 CEC on OM = 4.2881e+000 %.
ug Cd/L = 9.9896e+001 ug Cd/g = 8.9056e+001 Kd (L/kg) = 8.9149e+002 ug Cd/g in DL = 7.4956e-001
Excess meq Ca in DL = 1.2942e-005
Excess meq Cl in DL = -1.7981e-006
Surface charge = -1.4754e-005
Total Ca in/on organic matter = 1.1908e-006 CEC on OM = 4.2756e+000 %.
ug Cd/L = 1.0729e+002 ug Cd/g = 9.2718e+001 Kd (L/kg) = 8.6416e+002 ug Cd/g in DL = 8.0418e-001
Excess meq Ca in DL = 1.2924e-005
Excess meq Cl in DL = -1.7974e-006
Surface charge = -1.4736e-005
Total Ca in/on organic matter = 1.1874e-006 CEC on OM = 4.2636e+000 %.
ug Cd/L = 1.1480e+002 ug Cd/g = 9.6270e+001 Kd (L/kg) = 8.3860e+002 ug Cd/g in DL = 8.5949e-001
Excess meq Ca in DL = 1.2906e-005
Excess meq Cl in DL = -1.7967e-006
Surface charge = -1.4719e-005
Total Ca in/on organic matter = 1.1842e-006 CEC on OM = 4.2519e+000 %.
ug Cd/L = 1.2240e+002 ug Cd/g = 9.9718e+001 Kd (L/kg) = 8.1466e+002 ug Cd/g in DL = 9.1543e-001
Excess meq Ca in DL = 1.2888e-005
Excess meq Cl in DL = -1.7960e-006
Surface charge = -1.4701e-005
Total Ca in/on organic matter = 1.1810e-006 CEC on OM = 4.2406e+000 %.
-------------------------------
End of Run after 0.876 Seconds.
-------------------------------

4255
phreeqc3-examples/examples_pc/ex2.out
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File diff suppressed because it is too large Load Diff

53
phreeqc3-examples/examples_pc/ex2.sel
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sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06615 10.7445 25.000 -0.3030 0.0000
1 react 1 -99 0 2 7.05248 10.6757 26.000 -0.2923 0.0000
1 react 1 -99 0 3 7.03891 10.6072 27.000 -0.2815 0.0000
1 react 1 -99 0 4 7.02545 10.5399 28.000 -0.2709 0.0000
1 react 1 -99 0 5 7.0121 10.4711 29.000 -0.2602 0.0000
1 react 1 -99 0 6 6.99887 10.4041 30.000 -0.2496 0.0000
1 react 1 -99 0 7 6.98575 10.3372 31.000 -0.2391 0.0000
1 react 1 -99 0 8 6.97276 10.2716 32.000 -0.2286 0.0000
1 react 1 -99 0 9 6.95989 10.2057 33.000 -0.2181 0.0000
1 react 1 -99 0 10 6.94715 10.1395 34.000 -0.2076 0.0000
1 react 1 -99 0 11 6.93455 -2.37498 35.000 -0.1972 0.0000
1 react 1 -99 0 12 6.92207 10.0097 36.000 -0.1868 0.0000
1 react 1 -99 0 13 6.90973 9.97671 37.000 -0.1765 0.0000
1 react 1 -99 0 14 6.89753 9.88097 38.000 -0.1662 0.0000
1 react 1 -99 0 15 6.88547 9.81716 39.000 -0.1559 0.0000
1 react 1 -99 0 16 6.87354 9.75364 40.000 -0.1457 0.0000
1 react 1 -99 0 17 6.86176 9.69064 41.000 -0.1355 0.0000
1 react 1 -99 0 18 6.85012 9.6285 42.000 -0.1254 0.0000
1 react 1 -99 0 19 6.83862 9.56563 43.000 -0.1152 0.0000
1 react 1 -99 0 20 6.82726 9.50396 44.000 -0.1052 0.0000
1 react 1 -99 0 21 6.81604 9.4425 45.000 -0.0951 0.0000
1 react 1 -99 0 22 6.80497 9.38156 46.000 -0.0851 0.0000
1 react 1 -99 0 23 6.79404 9.31794 47.000 -0.0751 0.0000
1 react 1 -99 0 24 6.78325 9.25824 48.000 -0.0651 0.0000
1 react 1 -99 0 25 6.77261 9.22701 49.000 -0.0552 0.0000
1 react 1 -99 0 26 6.76211 9.13633 50.000 -0.0453 0.0000
1 react 1 -99 0 27 6.75175 9.0763 51.000 -0.0355 0.0000
1 react 1 -99 0 28 6.74153 9.01851 52.000 -0.0257 0.0000
1 react 1 -99 0 29 6.73146 8.95914 53.000 -0.0159 0.0000
1 react 1 -99 0 30 6.72153 -1.62782 54.000 -0.0061 0.0000
1 react 1 -99 0 31 6.71125 8.78989 55.000 0.0000 -0.0036
1 react 1 -99 0 32 6.70039 8.79381 56.000 0.0000 -0.0133
1 react 1 -99 0 33 6.68965 8.71903 57.000 0.0000 -0.0229
1 react 1 -99 0 34 6.67903 8.66211 58.000 0.0000 -0.0325
1 react 1 -99 0 35 6.66853 8.60569 59.000 0.0000 -0.0421
1 react 1 -99 0 36 6.65815 8.54994 60.000 0.0000 -0.0517
1 react 1 -99 0 37 6.64789 8.49391 61.000 0.0000 -0.0612
1 react 1 -99 0 38 6.63774 8.43798 62.000 0.0000 -0.0707
1 react 1 -99 0 39 6.62771 8.38274 63.000 0.0000 -0.0802
1 react 1 -99 0 40 6.6178 8.3275 64.000 0.0000 -0.0896
1 react 1 -99 0 41 6.608 8.273 65.000 0.0000 -0.0990
1 react 1 -99 0 42 6.59833 8.21862 66.000 0.0000 -0.1084
1 react 1 -99 0 43 6.58876 8.16388 67.000 0.0000 -0.1177
1 react 1 -99 0 44 6.57931 8.10967 68.000 0.0000 -0.1270
1 react 1 -99 0 45 6.56998 8.05673 69.000 0.0000 -0.1363
1 react 1 -99 0 46 6.56075 8.00303 70.000 0.0000 -0.1456
1 react 1 -99 0 47 6.55165 7.94821 71.000 0.0000 -0.1548
1 react 1 -99 0 48 6.54265 7.89515 72.000 0.0000 -0.1640
1 react 1 -99 0 49 6.53376 7.8425 73.000 0.0000 -0.1732
1 react 1 -99 0 50 6.52499 7.82056 74.000 0.0000 -0.1823
1 react 1 -99 0 51 6.51633 7.76344 75.000 0.0000 -0.1914

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phreeqc3-examples/examples_pc/ex20a.out
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Input file: ..\examples\ex20a
Output file: ex20a.out
Database file: ..\database\iso.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
SOLUTION_MASTER_SPECIES
ISOTOPES
ISOTOPE_RATIOS
ISOTOPE_ALPHAS
NAMED_EXPRESSIONS
CALCULATE_VALUES
CALCULATE_VALUES
SOLUTION_SPECIES
PHASES
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 20A.--Calculate carbonate solid solution
PRINT
censor_species 1e-006
SOLUTION 1 # water to find composition of marine carbonate
pH 8.2
Na 1 charge
Ca 10 Calcite 0
C 2
[13C] 0 # permil
[14C] 0 # pmc
D 0 # permil
[18O] 0 # permil
END
-----
TITLE
-----
Example 20A.--Calculate carbonate solid solution
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1.
-----------------------------------Isotopes------------------------------------
Isotope Molality Moles Ratio Units
H 1.10997e+002 1.10997e+002
D 1.72889e-002 1.72889e-002 0.00000e+000 permil
T 0.00000e+000 0.00000e+000 0.00000e+000 TU
C 1.97789e-003 1.97789e-003
[13C] 2.21132e-005 2.21132e-005 0.00000e+000 permil
[14C] 0.00000e+000 0.00000e+000 0.00000e+000 pmc
O 5.54011e+001 5.54011e+001
[18O] 1.11090e-001 1.11090e-001 0.00000e+000 permil
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.000e-003 2.000e-003
Ca 3.091e-004 3.091e-004 Equilibrium with Calcite
Na 1.380e-003 1.380e-003 Charge balance
----------------------------Description of solution----------------------------
pH = 8.200
pe = 4.000
Activity of water = 1.000
Ionic strength = 2.294e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.998e-003
Total CO2 (mol/kg) = 2.000e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.667e-013
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8
Total H = 1.109971e+002
Total O = 5.540110e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.673e-006 1.586e-006 -5.776 -5.800 -0.023 (0)
H3O+ 6.628e-009 6.310e-009 -8.179 -8.200 -0.021 (0)
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -77.792 -77.792 0.000 (0)
C(4) 2.000e-003
HCO3- 1.944e-003 1.844e-003 -2.711 -2.734 -0.023 (0)
CO2 2.615e-005 2.616e-005 -4.583 -4.582 0.000 (0)
CO3-2 1.693e-005 1.371e-005 -4.771 -4.863 -0.092 (0)
CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0)
CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0)
NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0)
NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0)
Ca 3.091e-004
Ca+2 2.975e-004 2.417e-004 -3.527 -3.617 -0.090 (0)
CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0)
CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0)
H(0) 5.634e-028
H2 2.817e-028 2.819e-028 -27.550 -27.550 0.000 (0)
Na 1.380e-003
Na+ 1.379e-003 1.308e-003 -2.861 -2.883 -0.023 (0)
NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0)
NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0)
O(0) 1.049e-037
O2 5.243e-038 5.246e-038 -37.280 -37.280 0.000 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -74.93 -77.79 -2.86 CH4
CO2(g) -3.11 -4.58 -1.47 CO2
H2(g) -24.40 -27.55 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -34.39 -37.28 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
SOLID_SOLUTION 1 No [14C]
Calcite
component Calcite 0
component CaCO2[18O](s) 0
component CaCO[18O]2(s) 0
component CaC[18O]3(s) 0
component Ca[13C]O3(s) 0
component Ca[13C]O2[18O](s) 0
component Ca[13C]O[18O]2(s) 0
component Ca[13C][18O]3(s) 0
END
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
RUN_CELLS
-cells 1
USER_PRINT
start
10 PRINT pad("Component", 20), "Mole fraction"
20 t = LIST_S_S("Calcite", count, name$, moles)
30 for i = 1 to count
40 PRINT pad(name$(i),20), moles(i)/t
50 next i
end
END
--------------------------
Beginning of run as cells.
--------------------------
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1.
Using solid solution assemblage 1. No [14C]
----------------------------------User print-----------------------------------
Component Mole fraction
Calcite 9.8283e-001
Ca[13C]O3(s) 1.1011e-002
CaCO2[18O](s) 6.0825e-003
Ca[13C]O2[18O](s) 6.8147e-005
CaCO[18O]2(s) 1.2548e-005
Ca[13C]O[18O]2(s) 1.4058e-007
CaC[18O]3(s) 8.6284e-009
Ca[13C][18O]3(s) 9.6671e-011
--------------------------------Solid solutions--------------------------------
Solid solution Component Moles Delta moles Mole fract
Calcite 2.54e-007
Calcite 2.49e-007 2.49e-007 9.83e-001
CaCO2[18O](s) 1.54e-009 1.54e-009 6.08e-003
CaCO[18O]2(s) 3.18e-012 3.18e-012 1.25e-005
CaC[18O]3(s) 2.19e-015 2.19e-015 8.63e-009
Ca[13C]O3(s) 2.79e-009 2.79e-009 1.10e-002
Ca[13C]O2[18O](s) 1.73e-011 1.73e-011 6.81e-005
Ca[13C]O[18O]2(s) 3.56e-014 3.56e-014 1.41e-007
Ca[13C][18O]3(s) 2.45e-017 2.45e-017 9.67e-011
--------------------------------Isotope Ratios---------------------------------
Isotope Ratio Ratio Input Units
R(D) 1.55760e-004 2.2204e-013 permil
R(18O) 2.00520e-003 -3.9446e-007 permil
R(13C) 1.11802e-002 -0.00026756 permil
R(D) H2O(l) 1.55760e-004 1.138e-005 permil
R(18O) H2O(l) 2.00520e-003 -3.9132e-005 permil
R(D) OH- 3.70888e-005 -761.88 permil
R(18O) OH- 1.93086e-003 -37.072 permil
R(D) H3O+ 1.62250e-004 41.665 permil
R(18O) H3O+ 2.05157e-003 23.123 permil
R(D) H2(aq) 1.55760e-004 1.138e-005 permil
R(13C) CO2(aq) 1.10852e-002 -8.4965 permil
R(18O) CO2(aq) 2.08959e-003 42.084 permil
R(D) HCO3- 1.55760e-004 1.1383e-005 permil
R(18O) HCO3- 2.00520e-003 -3.9132e-005 permil
R(13C) HCO3- 1.11816e-002 0.12942 permil
R(18O) CO3-2 2.00520e-003 -3.9134e-005 permil
R(13C) CO3-2 1.11656e-002 -1.3058 permil
R(D) CH4(aq) 1.55760e-004 1.1377e-005 permil
R(13C) CH4(aq) 1.10852e-002 -8.4965 permil
R(18O) Calcite 2.06293e-003 28.79 permil
R(13C) Calcite 1.12038e-002 2.1103 permil
--------------------------------Isotope Alphas---------------------------------
1000ln(Alpha)
----------------------
Isotope Ratio Solution alpha Solution 25.0 C
Alpha D OH-/H2O(l) 0.23812 -1435 -1435
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha D H2(aq)/H2O(l) 1 -7.4385e-012 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha D HCO3-/H2O(l) 1 2.254e-009 0
Alpha 18O HCO3-/H2O(l) 1 -2.1094e-012 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 18O CO3-2/H2O(l) 1 -1.5682e-009 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha D CH4(aq)/H2O(l) 1 -3.7309e-009 0
Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.984e-003 1.978e-003
Ca 3.098e-004 3.088e-004
D 1.734e-002 1.729e-002
Na 1.385e-003 1.380e-003
[13C] 2.218e-005 2.211e-005
[18O] 1.114e-001 1.111e-001
----------------------------Description of solution----------------------------
pH = 8.199 Charge balance
pe = -2.404 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 2.301e-003
Mass of water (kg) = 9.968e-001
Total alkalinity (eq/kg) = 2.004e-003
Total CO2 (mol/kg) = 1.984e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.667e-013
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 34
Total H = 1.109971e+002
Total O = 5.540110e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.661e-006 1.575e-006 -5.780 -5.803 -0.023 (0)
H3O+ 6.648e-009 6.328e-009 -8.177 -8.199 -0.021 (0)
H2O 5.556e+001 9.977e-001 1.745 -0.001 0.000 18.07
C(-4) 2.841e-027
CH4 2.839e-027 2.841e-027 -26.547 -26.547 0.000 (0)
CH3D 1.769e-030 1.770e-030 -29.752 -29.752 0.000 (0)
C(4) 1.984e-003
HCO3- 1.916e-003 1.817e-003 -2.718 -2.741 -0.023 (0)
CO2 2.597e-005 2.598e-005 -4.586 -4.585 0.000 (0)
CO3-2 1.661e-005 1.344e-005 -4.780 -4.872 -0.092 (0)
CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0)
HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0)
DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0)
CO[18O] 1.085e-007 1.086e-007 -6.964 -6.964 0.000 (0)
CO2[18O]-2 9.993e-008 8.086e-008 -7.000 -7.092 -0.092 (0)
CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
HCO[18O]2- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0)
HC[18O]2O- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0)
HC[18O]O[18O]- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0)
NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0)
Ca 3.098e-004
Ca+2 2.982e-004 2.422e-004 -3.525 -3.616 -0.090 (0)
CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0)
CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0)
CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaDCO3+ 9.216e-010 8.750e-010 -9.035 -9.058 -0.023 (0)
Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0)
D(0) 5.688e-019
HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0)
D2 4.429e-023 4.431e-023 -22.354 -22.353 0.000 (0)
D(1) 1.734e-002
HDO 1.731e-002 3.108e-004 -1.762 -3.507 -1.746 (0)
HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0)
D2O 1.348e-006 2.421e-008 -5.870 -7.616 -1.746 (0)
DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0)
H(0) 3.652e-015
H2 1.826e-015 1.827e-015 -14.739 -14.738 0.000 (0)
HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0)
Na 1.385e-003
Na+ 1.383e-003 1.312e-003 -2.859 -2.882 -0.023 (0)
NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0)
NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0)
NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -62.905 -62.905 0.000 (0)
O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0)
[13C](-4) 3.149e-029
[13C]H4 3.147e-029 3.149e-029 -28.502 -28.502 0.000 (0)
[13C]H3D 1.961e-032 1.962e-032 -31.708 -31.707 0.000 (0)
[13C](4) 2.218e-005
H[13C]O3- 2.143e-005 2.032e-005 -4.669 -4.692 -0.023 (0)
[13C]O2 2.878e-007 2.880e-007 -6.541 -6.541 0.000 (0)
[13C]O3-2 1.855e-007 1.501e-007 -6.732 -6.824 -0.092 (0)
CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0)
H[13C]O2[18O]- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0)
H[13C][18O]O2- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0)
H[13C]O[18O]O- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0)
NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0)
D[13C]O3- 3.337e-009 3.165e-009 -8.477 -8.500 -0.023 (0)
[13C]O[18O] 1.203e-009 1.204e-009 -8.920 -8.920 0.000 (0)
[13C]O2[18O]-2 1.116e-009 9.028e-010 -8.952 -9.044 -0.092 (0)
Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0)
CaH[13C][18O]O2+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0)
CaH[13C]O[18O]O+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0)
CaH[13C]O2[18O]+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0)
H[13C][18O]2O- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0)
H[13C][18O]O[18O]- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0)
H[13C]O[18O]2- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0)
NaH[13C]O2[18O] 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0)
NaH[13C]O[18O]O 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0)
NaH[13C][18O]O2 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0)
Na[13C]O2[18O]- 2.326e-011 2.206e-011 -10.633 -10.656 -0.023 (0)
[18O](-2) 1.114e-001
H2[18O] 1.114e-001 2.001e-003 -0.953 -2.699 -1.746 (0)
HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0)
HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
[18O](0) 0.000e+000
O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0)
[18O]2 0.000e+000 0.000e+000 -68.301 -68.301 0.000 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2
[13C]D4(g) -40.87 -43.73 -2.86 [13C]D4
[13C]H2D2(g) -32.48 -36.12 -3.64 [13C]H2D2
[13C]H3D(g) -28.85 -32.31 -3.46 [13C]H3D
[13C]H4(g) -25.64 -28.50 -2.86 [13C]H4
[13C]HD3(g) -36.46 -39.92 -3.46 [13C]HD3
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
[18O]2(g) -66.01 -68.30 -2.29 [18O]2
C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2
Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O]
Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3
Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2
CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3
CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O]
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
Calcite -0.01 -8.49 -8.48 CaCO3
CD4(g) -38.92 -41.78 -2.86 CD4
CH2D2(g) -30.52 -34.16 -3.64 CH2D2
CH3D(g) -26.89 -30.35 -3.46 CH3D
CH4(g) -23.69 -26.55 -2.86 CH4
CHD3(g) -34.51 -37.97 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2
CO[18O](g) -5.50 -7.28 -1.79 CO[18O]
D2(g) -19.20 -22.35 -3.15 D2
D2[18O](g) -11.89 -10.31 1.58 D2[18O]
D2O(g) -9.19 -7.62 1.58 D2O
H2(g) -11.59 -14.74 -3.15 H2
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51 -0.00 1.51 H2O
HD(g) -15.09 -18.55 -3.45 HD
HD[18O](g) -7.75 -6.51 1.25 HD[18O]
HDO(g) -5.05 -3.81 1.24 HDO
O2(g) -60.01 -62.91 -2.89 O2
O[18O](g) -62.71 -65.60 -2.89 O[18O]
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
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-------------------------------
End of Run after 1.081 Seconds.
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