38d291c683
The reference pressure (p0) must be species-specific, since for certain PDSS classes (e.g. PDSS_Water) p0 is a function of temperature, while for other classes (PDSS_ConstVol) it is a constant. VPSSMgr_Water_ConstVol further assumed that the reference pressure for all species was 1 atm, ignoring the setting in the PDSS object. Fixing this changed test results for HMW_test_1 and HMW_test_3. Added a test that specifically compares VPSSMgr_Water_ConstVol with VPSSMgr_General.
252 lines
8.5 KiB
XML
252 lines
8.5 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<phase id="water_constvol" dim="3">
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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Cl- H+ Na+ OH-
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</speciesArray>
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<state>
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<temperature units="K"> 298.15 </temperature>
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<pressure units="Pa"> 101325.0 </pressure>
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<soluteMolalities>
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Na+:6.0954
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Cl-:6.0954
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H+:2.1628E-9
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OH-:1.3977E-6
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</soluteMolalities>
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</state>
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<thermo model="HMW">
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<variablePressureStandardStateManager model="water_constvol" />
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<standardConc model="solvent_volume" />
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<activityCoefficients model="Pitzer">
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<A_Debye> 1.175930 </A_Debye>
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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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<binarySaltParameters cation="Na+" anion="Cl-">
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<beta0> 0.0765 </beta0>
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<beta1> 0.2664 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.00127 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="H+" anion="Cl-">
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<beta0> 0.1775 </beta0>
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<beta1> 0.2945 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.0008 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="Na+" anion="OH-">
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<beta0> 0.0864 </beta0>
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<beta1> 0.253 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.0044 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<thetaAnion anion1="Cl-" anion2="OH-">
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<theta> -0.05 </theta>
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</thetaAnion>
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<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
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<theta> -0.05 </theta>
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<Psi> -0.006 </Psi>
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</psiCommonCation>
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<thetaCation cation1="Na+" cation2="H+">
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<theta> 0.036 </theta>
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</thetaCation>
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<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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<Psi> -0.004 </Psi>
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</psiCommonAnion>
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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 E Fe Si N Na Cl </elementArray>
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</phase>
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<phase id="general" dim="3">
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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Cl- H+ Na+ OH-
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</speciesArray>
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<state>
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<temperature units="K"> 298.15 </temperature>
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<pressure units="Pa"> 101325.0 </pressure>
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<soluteMolalities>
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Na+:6.0954
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Cl-:6.0954
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H+:2.1628E-9
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OH-:1.3977E-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="HMW">
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<variablePressureStandardStateManager model="general" />
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<standardConc model="solvent_volume" />
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<activityCoefficients model="Pitzer">
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<!-- A_Debye units = sqrt(kg/gmol)
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This is adjusted to match the GWB value so
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that numerical comparisons can be made
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Aln = 0.5107
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-->
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<A_Debye> 1.175930 </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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<binarySaltParameters cation="Na+" anion="Cl-">
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<beta0> 0.0765 </beta0>
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<beta1> 0.2664 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.00127 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="H+" anion="Cl-">
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<beta0> 0.1775 </beta0>
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<beta1> 0.2945 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.0008 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="Na+" anion="OH-">
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<beta0> 0.0864 </beta0>
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<beta1> 0.253 </beta1>
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<beta2> 0.0 </beta2>
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<Cphi> 0.0044 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<thetaAnion anion1="Cl-" anion2="OH-">
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<theta> -0.05 </theta>
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</thetaAnion>
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<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
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<theta> -0.05 </theta>
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<Psi> -0.006 </Psi>
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</psiCommonCation>
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<thetaCation cation1="Na+" cation2="H+">
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<theta> 0.036 </theta>
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</thetaCation>
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<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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<Psi> -0.004 </Psi>
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</psiCommonAnion>
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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 E Fe Si N Na Cl </elementArray>
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</phase>
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<speciesData id="species_waterSolution">
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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="waterIAPWS">
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</standardState>
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</species>
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<species name="Na+">
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<atomArray> Na:1 E:-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 E: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 E:-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 E: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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</speciesData>
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</ctml>
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