mirror of
https://github.com/Cantera/cantera.git
synced 2025-02-25 18:55:29 -06:00
49bf4b50c7
The implementation is not quite complete, some refactoring needs to be done to make it easier to move data from the phase node to the species nodes.
461 lines
15 KiB
XML
461 lines
15 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<phase id="debye-huckel-dilute" dim="3">
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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+:9.3549
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Cl-:9.3549
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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="Dilute_limit">
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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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<maxIonicStrength> 3.0 </maxIonicStrength>
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<UseHelgesonFixedForm />
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<ionicRadius default="3.5" units="Angstroms">
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Na+:4.0
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Cl-:3.0
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H+:9.0
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OH-:3.5
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</ionicRadius>
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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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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq)
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NaH3SiO4(aq) H3SiO4-
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</speciesArray>
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<kinetics model="none" />
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</phase>
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<phase id="debye-huckel-B-dot-ak" dim="3">
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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+:9.3549
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Cl-:9.3549
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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="Bdot_with_variable_a">
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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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<B_dot> 0.0410 </B_dot>
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<maxIonicStrength> 50.0 </maxIonicStrength>
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<ionicRadius default="4.0" units="Angstroms">
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Na+:4.0
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Cl-:3.0
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H+:9.0
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OH-:3.5
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</ionicRadius>
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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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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq)
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NaH3SiO4(aq) H3SiO4-
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</speciesArray>
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<kinetics model="none" />
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</phase>
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<phase id="debye-huckel-B-dot-a" dim="3">
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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+:9.3549
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Cl-:9.3549
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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="Bdot_with_common_a">
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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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<B_dot> 0.00 </B_dot>
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<maxIonicStrength> 50.0 </maxIonicStrength>
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<ionicRadius default="3.5" units="Angstroms">
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Na+:4.0
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Cl-:3.0
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H+:9.0
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OH-:3.5
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</ionicRadius>
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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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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq)
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NaH3SiO4(aq) H3SiO4-
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</speciesArray>
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<kinetics model="none" />
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</phase>
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<phase id="debye-huckel-pitzer-beta_ij" 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="Pitzer_with_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 E Fe Si N Na Cl </elementArray>
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<kinetics model="none" />
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</phase>
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<phase id="debye-huckel-beta_ij" 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 E Fe Si N Na Cl </elementArray>
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<kinetics model="none" />
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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="101325.0">
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<floatArray name="coeffs" size="7">
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7.255750050E+01, -6.624454020E-01,
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2.561987460E-03, -4.365919230E-06,
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2.781789810E-09, -4.188671E+04, -2.8827879E+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 E:-1 </atomArray>
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<charge> +1 </charge>
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<thermo>
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<Mu0 Pref="101325.0" Tmax="1000.0" Tmin="200.0">
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<H298 units="kJ/mol"> -240.34 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-103.98186, -103.98186
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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="101325.0" Tmax="333." Tmin="298.">
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<H298 units="kJ/mol"> -167.08 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-74.20664, -74.20664
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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> 0.0 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="101325.0" 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="101325.0" Tmax="333." Tmin="298.">
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<H298 units="kJ/mol"> -230.015 </H298>
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<numPoints> 2 </numPoints>
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-91.50963 , -85.
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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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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<stoichIsMods> -1.0 </stoichIsMods>
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<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
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<thermo>
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<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
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<H298 units="cal/mol"> -96.03E3 </H298>
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<numPoints> 2 </numPoints>
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<!-- -176.188, -176.188 -->
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-174.5057463, -174.5057463
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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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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<stoichIsMods> -1.0 </stoichIsMods>
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<electrolyteSpeciesType> weakAcidAssociated </electrolyteSpeciesType>
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<thermo>
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<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
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<H298 units="kJ/mol"> -472.4865 </H298>
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<numPoints> 2 </numPoints>
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<!-- -193.6185, -193.9308 -->
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<floatArray size="2" title="Mu0Values" units="Dimensionless">
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-195.02569, -195.02569
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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298.15, 323.15
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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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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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<stoichIsMods> 0.0 </stoichIsMods>
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<electrolyteSpeciesType> nonpolarNeutral </electrolyteSpeciesType>
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<thermo>
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<Mu0 Pref="101325.0" Tmax="333." Tmin="298.">
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<H298 units="kJ/mol"> -890. </H298>
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<numPoints> 2 </numPoints>
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|
<floatArray size="2" title="Mu0Values" units="Dimensionless">
|
|
-363.2104, -300.
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|
</floatArray>
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|
<floatArray size="2" title="Mu0Temperatures">
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|
298.15, 323.15
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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 H:3 Si:1 O:4 </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="101325.0" Tmax="333." Tmin="298.">
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<H298 units="kJ/mol"> -890. </H298>
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<numPoints> 2 </numPoints>
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|
<floatArray size="2" title="Mu0Values" units="Dimensionless">
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|
-694.683918 , -300.
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</floatArray>
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<floatArray size="2" title="Mu0Temperatures">
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|
298.15, 323.15
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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 E:1 </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="101325.0" 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">
|
|
-588.0556 , -450
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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>
|
|
</species>
|
|
|
|
|
|
</speciesData>
|
|
</ctml>
|