af38f45d1d
Fixed an error in IdealMolalSoln -> density wasn't beeing recalculated.
Updated the test problem with the fix.
Worked CANTERA_DEBUG_MODE into the Makefiles. It wasn't being used.
Split the multiproblem DH_graph_1 test into multiple directories, one per test
Worked on getting all of the test problems to have the same look, feel, and printout.
270 lines
8.9 KiB
XML
270 lines
8.9 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<phase id="NaCl_electrolyte" dim="3">
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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq)
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NaH3SiO4(aq) SiO2(aq) H3SiO4-
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</speciesArray>
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<state>
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<temperature units="K"> 300 </temperature>
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<pressure units="Pa">101325.0</pressure>
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<soluteMolalities>
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Na+:3.0
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Cl-:3.0
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H+:1.0499E-8
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OH-:1.3765E-6
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NaCl(aq):0.98492
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NaOH(aq):3.8836E-6
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NaH3SiO4(aq):6.8798E-5
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SiO2(aq):3.0179E-5
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H3SiO4-:1.0231E-6
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</soluteMolalities>
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</state>
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<!-- thermo model identifies the inherited class
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from ThermoPhase that will handle the thermodynamics.
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-->
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<thermo model="DebyeHuckel">
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<standardConc model="solvent_volume" />
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<activityCoefficients model="Beta_ij">
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<!-- A_Debye units = sqrt(kg/gmol)
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-->
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<A_Debye> 1.172576 </A_Debye>
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<!-- B_Debye units = sqrt(kg/gmol)/m
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-->
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<B_Debye> 3.28640E9 </B_Debye>
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<ionicRadius default="3.042843" units="Angstroms">
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</ionicRadius>
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<DHBetaMatrix>
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H+:Cl-:0.27
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Na+:Cl-:0.15
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Na+:OH-:0.06
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</DHBetaMatrix>
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<stoichIsMods>
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NaCl(aq):-1.0
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</stoichIsMods>
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<electrolyteSpeciesType>
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H+:chargedSpecies
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NaCl(aq):weakAcidAssociated
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</electrolyteSpeciesType>
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</activityCoefficients>
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<solvent> H2O(L) </solvent>
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</thermo>
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<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
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</phase>
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<speciesData id="species_waterSolution">
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<!-- species H2O(L) -->
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<species name="H2O(L)">
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<atomArray>H:2 O:1 </atomArray>
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<thermo>
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<NASA Tmax="600.0" Tmin="273.14999999999998" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
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2.781789810E-09, -4.188654990E+04, -2.882801370E+02
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 0.05555555 </molarVolume>
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</standardState>
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</species>
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<species name="Na+">
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<atomArray> Na:1 </atomArray>
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<charge> +1 </charge>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-125.5213, -125.5213
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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</species>
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<species name="Cl-">
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<atomArray> Cl:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-52.8716 , -52.8716
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="H+">
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<atomArray> H:1 </atomArray>
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<charge> +1 </charge>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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0.0 , 0.0
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="OH-">
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<atomArray> O:1 H:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-91.523 , -91.523
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="NaCl(aq)">
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<atomArray> Na:1 Cl:1 </atomArray>
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<charge> 0 </charge>
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<stoichIsMods> -1.0 </stoichIsMods>
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<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-63.47 , -63.47
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="SiO2(aq)">
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<atomArray> Si:1 O:2 </atomArray>
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<charge> 0 </charge>
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<stoichIsMods> 0.0 </stoichIsMods>
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<electrolyteSpeciesType> nonpolarNeutral </electrolyteSpeciesType>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-63.47 , -63.47
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="NaOH(aq)">
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<atomArray> Na:1 O:1 H:1 </atomArray>
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<charge> 0 </charge>
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<stoichIsMods> -1.0 </stoichIsMods>
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<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-63.47 , -63.47
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="H3SiO4-">
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<atomArray> Si:1 O:4 H:3 </atomArray>
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<charge> -1 </charge>
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<stoichIsMods> -1.0 </stoichIsMods>
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<electrolyteSpeciesType> chargedSpecies </electrolyteSpeciesType>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-63.47 , -63.47
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="NaH3SiO4(aq)">
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<atomArray> Na:1 Si:1 O:4 H:3 </atomArray>
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<charge> 0 </charge>
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<stoichIsMods> -1.0 </stoichIsMods>
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<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-63.47 , -63.47
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 333.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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</speciesData>
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</ctml>
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