LiquidTransportParams.h TransportFactory.cpp
Filled out TransportFactory::getLiquidInteractionsTransportData to parse interaction parameters. About 220 lines of XML node extraction added. LiquidTransport.h LiquidTransport.cpp Near the end of LiquidTransport::initLiquid, added the copying of interaction parameters from the LiquidTransportParams object to members: + m_visc_Eij = tr.visc_Eij; + m_visc_Sij = tr.visc_Sij; + m_lambda_Aij = tr.thermalCond_Aij; + m_diff_Dij = tr.diff_Dij; + m_radius_Aij = tr.radius_Aij; Note that the last member was added to allow for hydrodynamic radius mixing rules.
This commit is contained in:
John Hewson
parent
a4b9fd56c4
commit
33cf246c25
4 changed files with 248 additions and 38 deletions
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@ -325,37 +325,40 @@ namespace Cantera {
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}
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}
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/*
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* Read the transport block in the phase XML Node
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* It's not an error if this block doesn't exist. Just use the defaults
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* Here we get interaction parameters from LiquidTransportParams
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* that were filled in TransportFactory::getLiquidInteractionsTransportData
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*/
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//HERE WE NEED TO GET THINGS FROM
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//TransportFactory::getLiquidInteractionsTransportData
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/*
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* Viscosity mixing rules
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*/
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m_viscMixModel = tr.model_viscosity;
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m_visc_Eij.resize(m_nsp,m_nsp);
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m_visc_Sij.resize(m_nsp,m_nsp);
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m_visc_Eij = tr.visc_Eij;
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m_visc_Sij = tr.visc_Sij;
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/*
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* Thermal conductivity mixing rules
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*/
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m_lambdaMixModel = tr.model_viscosity;
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m_lambdaMixModel = tr.model_thermalCond;
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m_lambda_Aij.resize(m_nsp,m_nsp);
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m_lambda_Aij = tr.thermalCond_Aij;
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/*
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* Species Diffusivity binary diffusion coefficients
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* for Stefan Maxwell equation or "mixing rules"
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*/
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m_diffMixModel = tr.model_viscosity;
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m_diffMixModel = tr.model_speciesDiffusivity;
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m_diff_Dij.resize(m_nsp,m_nsp);
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m_diff_Dij = tr.diff_Dij;
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/*
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* Hydrodynamic radius mixing model rules
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*/
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m_radiusMixModel = tr.model_radius;
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m_radius_Aij.resize(m_nsp,m_nsp);
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m_radius_Aij = tr.radius_Aij;
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@ -612,6 +612,9 @@ namespace Cantera {
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*/
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LiquidTranMixingModel m_radiusMixModel;
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//! Hydrodynamic radius mixing model interaction parameters
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DenseMatrix m_radius_Aij;
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//! Polynomial coefficients of the binary diffusion coefficients
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/*!
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@ -27,8 +27,8 @@ namespace Cantera {
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* <viscosity>
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* <compositionDependence model="logMoleFractions">
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* <interaction>
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* <species1> LiCl(L) </species1>
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* <species2> KCl(L) </species2>
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* <speciesA> LiCl(L) </speciesA>
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* <speciesB> KCl(L) </speciesB>
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* <Eij units="J/kmol"> -1.0 </Eij>
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* <Sij units="J/kmol/K"> 1.0E-1 </Eij>
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* </interaction>
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@ -37,18 +37,18 @@ namespace Cantera {
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* <speciesDiffusivity>
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* <compositionDependence model="pairwiseInteraction">
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* <interaction>
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* <species1> Li+ </species1>
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* <species2> K+ </species2>
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* <speciesA> Li+ </speciesA>
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* <speciesB> K+ </speciesB>
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* <Dij units="m2/s"> 1.5 </Dij>
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* </interaction>
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* <interaction>
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* <species1> K+ </species1>
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* <species2> Cl- </species2>
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* <speciesA> K+ </speciesA>
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* <speciesB> Cl- </speciesB>
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* <Dij units="m2/s"> 1.0 </Dij>
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* </interaction>
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* <interaction>
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* <species1> Li+ </species1>
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* <species2> Cl- </species2>
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* <speciesA> Li+ </speciesA>
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* <speciesB> Cl- </speciesB>
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* <Dij units="m2/s"> 1.2 </Dij>
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* </interaction>
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* </compositionDependence>
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@ -140,6 +140,12 @@ namespace Cantera {
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//! Model for species interaction effects for hydrodynamic radius
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//! Takes enum LiquidTranMixingModel
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LiquidTranMixingModel model_hydroradius;
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//! Interaction associated with hydrodynamic radius.
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/**
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* Not yet implemented
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*/
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DenseMatrix radius_Aij;
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};
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}
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@ -1124,30 +1124,228 @@ namespace Cantera {
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LiquidTransportParams& trParam)
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{
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if ( transportNode.hasChild("viscosity")) {
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XML_Node& viscosityNode = transportNode.child("viscosity");
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if ( viscosityNode.hasChild("compositionDependence") ) {
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XML_Node& compositionNode = viscosityNode.child("compositionDependence");
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std::string compositionModel = compositionNode.attrib("model");
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if ( compositionModel == "" ) {
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std::string type;
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std::string speciesA;
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std::string speciesB;
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/*
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* Viscosity
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*/
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if ( transportNode.hasChild("viscosity")) {
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XML_Node& viscosityNode = transportNode.child("viscosity");
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if ( viscosityNode.hasChild("compositionDependence") ) {
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XML_Node& compositionNode = viscosityNode.child("compositionDependence");
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std::string compositionModel = compositionNode.attrib("model");
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if ( compositionModel == "" ) {
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"transport::viscosity XML node doesn't have a model string");
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} else if ( compositionModel == "none"){
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trParam.model_viscosity = LTR_MIXMODEL_NONE;
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} else if ( compositionModel == "solvent"){
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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} else if ( compositionModel == "none"){
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trParam.model_viscosity = LTR_MIXMODEL_NONE;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_NONE interactions not implemented for viscosity");
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} else if ( compositionModel == "solvent"){
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"solvent interactions not implemented");
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} else if ( compositionModel == "moleFractions"){
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trParam.model_viscosity = LTR_MIXMODEL_MOLEFRACS;
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} else if ( compositionModel == "massFractions"){
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trParam.model_viscosity = LTR_MIXMODEL_MASSFRACS;
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} else if ( compositionModel == "logMoleFractions"){
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trParam.model_viscosity = LTR_MIXMODEL_LOG_MOLEFRACS;
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} else if ( compositionModel == "pairwiseInteractionEnergy"){
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trParam.model_viscosity = LTR_MIXMODEL_PAIRWISE_INTERACTION;
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}
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} else if ( compositionModel == "moleFractions"){
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trParam.model_viscosity = LTR_MIXMODEL_MOLEFRACS;
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} else if ( compositionModel == "massFractions"){
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trParam.model_viscosity = LTR_MIXMODEL_MASSFRACS;
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} else if ( compositionModel == "logMoleFractions"){
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trParam.model_viscosity = LTR_MIXMODEL_LOG_MOLEFRACS;
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} else if ( compositionModel == "pairwiseInteractionEnergy"){
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trParam.model_viscosity = LTR_MIXMODEL_PAIRWISE_INTERACTION;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_PAIRWISE_INTERACTION interactions not implemented for viscosity");
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}
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int num = compositionNode.nChildren();
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for (int iChild = 0; iChild < num; iChild++) {
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XML_Node &xmlChild = compositionNode.child(iChild);
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std::string nodeName = lowercase( xmlChild.name() );
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if ( nodeName != "interaction" )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"expected <interaction> element and got " + nodeName );
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getString( xmlChild, "speciesA", speciesA, type );
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getString( xmlChild, "speciesB", speciesB, type );
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int iSpecies = trParam.thermo->speciesIndex( speciesA );
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if ( iSpecies < 0 )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"Unknown species " + speciesA );
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int jSpecies = trParam.thermo->speciesIndex( speciesB );
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if ( jSpecies < 0 )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"Unknown species " + speciesB );
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trParam.visc_Eij(iSpecies,jSpecies) = getFloat( xmlChild, "Eij", "toSI" );
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trParam.visc_Eij(jSpecies,iSpecies) = trParam.visc_Eij(iSpecies,jSpecies) ;
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trParam.visc_Sij(iSpecies,jSpecies) = getFloat( xmlChild, "Sij", "toSI" );
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trParam.visc_Sij(jSpecies,iSpecies) = trParam.visc_Sij(iSpecies,jSpecies) ;
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}
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}
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}
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/*
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* Thermal conductivity
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*/
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if ( transportNode.hasChild("thermalConductivity")) {
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XML_Node& thermCondNode = transportNode.child("thermalConductivity");
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if ( thermCondNode.hasChild("compositionDependence") ) {
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XML_Node& compositionNode = thermCondNode.child("compositionDependence");
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std::string compositionModel = compositionNode.attrib("model");
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if ( compositionModel == "" ) {
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"transport::thermalConductivity XML node doesn't have a model string");
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} else if ( compositionModel == "none"){
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trParam.model_thermalCond = LTR_MIXMODEL_NONE;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_NONE interactions not implemented for thermalConductivity");
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} else if ( compositionModel == "solvent"){
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"solvent interactions not implemented");
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} else if ( compositionModel == "moleFractions"){
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trParam.model_thermalCond = LTR_MIXMODEL_MOLEFRACS;
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} else if ( compositionModel == "massFractions"){
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trParam.model_thermalCond = LTR_MIXMODEL_MASSFRACS;
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} else if ( compositionModel == "logMoleFractions"){
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trParam.model_thermalCond = LTR_MIXMODEL_LOG_MOLEFRACS;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_LOG_MOLEFRACS interactions not implemented for thermalConductivity");
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} else if ( compositionModel == "pairwiseInteractionEnergy"){
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trParam.model_thermalCond = LTR_MIXMODEL_PAIRWISE_INTERACTION;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_PAIRWISE_INTERACTION interactions not implemented for thermalConductivity");
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}
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int num = compositionNode.nChildren();
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for (int iChild = 0; iChild < num; iChild++) {
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XML_Node &xmlChild = compositionNode.child(iChild);
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std::string nodeName = lowercase( xmlChild.name() );
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if ( nodeName != "interaction" )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"expected <interaction> element and got <" + nodeName + ">" );
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getString( xmlChild, "speciesA", speciesA, type );
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getString( xmlChild, "speciesB", speciesB, type );
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int iSpecies = trParam.thermo->speciesIndex( speciesA );
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if ( iSpecies < 0 )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"Unknown species " + speciesA );
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int jSpecies = trParam.thermo->speciesIndex( speciesB );
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if ( jSpecies < 0 )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"Unknown species " + speciesB );
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trParam.thermalCond_Aij(iSpecies,jSpecies) = getFloat( xmlChild, "Aij", "toSI" );
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trParam.thermalCond_Aij(jSpecies,iSpecies) = trParam.thermalCond_Aij(iSpecies,jSpecies) ;
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}
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}
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}
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/*
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* Species Diffusivity
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*/
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if ( transportNode.hasChild("speciesDiffusivity")) {
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XML_Node& diffusivityNode = transportNode.child("speciesDiffusivity");
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if ( diffusivityNode.hasChild("compositionDependence") ) {
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XML_Node& compositionNode = diffusivityNode.child("compositionDependence");
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std::string compositionModel = compositionNode.attrib("model");
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if ( compositionModel == "" ) {
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"transport::speciesDiffusivity XML node doesn't have a model string");
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} else if ( compositionModel == "none"){
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trParam.model_speciesDiffusivity = LTR_MIXMODEL_NONE;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_NONE interactions not implemented for speciesDiffusivity");
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} else if ( compositionModel == "solvent"){
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"solvent interactions not implemented");
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} else if ( compositionModel == "moleFractions"){
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trParam.model_speciesDiffusivity = LTR_MIXMODEL_MOLEFRACS;
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} else if ( compositionModel == "massFractions"){
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trParam.model_speciesDiffusivity = LTR_MIXMODEL_MASSFRACS;
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} else if ( compositionModel == "logMoleFractions"){
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trParam.model_speciesDiffusivity = LTR_MIXMODEL_LOG_MOLEFRACS;
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} else if ( compositionModel == "pairwiseInteractionEnergy"){
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trParam.model_speciesDiffusivity = LTR_MIXMODEL_PAIRWISE_INTERACTION;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_PAIRWISE_INTERACTION interactions not implemented for speciesDiffusivity");
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}
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int num = compositionNode.nChildren();
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for (int iChild = 0; iChild < num; iChild++) {
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XML_Node &xmlChild = compositionNode.child(iChild);
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std::string nodeName = lowercase( xmlChild.name() );
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if ( nodeName != "interaction" )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"expected <interaction> element and got " + nodeName );
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getString( xmlChild, "speciesA", speciesA, type );
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getString( xmlChild, "speciesB", speciesB, type );
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int iSpecies = trParam.thermo->speciesIndex( speciesA );
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if ( iSpecies < 0 )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"Unknown species " + speciesA );
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int jSpecies = trParam.thermo->speciesIndex( speciesB );
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if ( jSpecies < 0 )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"Unknown species " + speciesB );
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trParam.diff_Dij(iSpecies,jSpecies) = getFloat( xmlChild, "Dij", "toSI" );
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trParam.diff_Dij(jSpecies,iSpecies) = trParam.diff_Dij(iSpecies,jSpecies) ;
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}
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}
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}
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/*
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* Hydrodynamic radius
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*/
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if ( transportNode.hasChild("hydrodynamicRadius")) {
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XML_Node& radiusNode = transportNode.child("hydrodynamicRadius");
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if ( radiusNode.hasChild("compositionDependence") ) {
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XML_Node& compositionNode = radiusNode.child("compositionDependence");
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std::string compositionModel = compositionNode.attrib("model");
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if ( compositionModel == "" ) {
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"transport::hydrodynamicRadius XML node doesn't have a model string");
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} else if ( compositionModel == "none"){
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trParam.model_thermalCond = LTR_MIXMODEL_NONE;
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} else if ( compositionModel == "solvent"){
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"solvent interactions not implemented");
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} else if ( compositionModel == "moleFractions"){
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trParam.model_thermalCond = LTR_MIXMODEL_MOLEFRACS;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_MOLEFRACS interactions not implemented for hydrodynamicRadius");
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} else if ( compositionModel == "massFractions"){
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trParam.model_thermalCond = LTR_MIXMODEL_MASSFRACS;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_MASSFRACS interactions not implemented for hydrodynamicRadius");
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} else if ( compositionModel == "logMoleFractions"){
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trParam.model_thermalCond = LTR_MIXMODEL_LOG_MOLEFRACS;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_LOG_MOLEFRACS interactions not implemented for hydrodynamicRadius");
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} else if ( compositionModel == "pairwiseInteractionEnergy"){
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trParam.model_thermalCond = LTR_MIXMODEL_PAIRWISE_INTERACTION;
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"LTR_MIXMODEL_PAIRWISE_INTERACTION interactions not implemented for hydrodynamicRadius");
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}
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int num = compositionNode.nChildren();
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for (int iChild = 0; iChild < num; iChild++) {
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XML_Node &xmlChild = compositionNode.child(iChild);
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std::string nodeName = lowercase( xmlChild.name() );
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if ( nodeName != "interaction" )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"expected <interaction> element and got <" + nodeName + ">" );
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getString( xmlChild, "speciesA", speciesA, type );
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getString( xmlChild, "speciesB", speciesB, type );
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int iSpecies = trParam.thermo->speciesIndex( speciesA );
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if ( iSpecies < 0 )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"Unknown species " + speciesA );
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int jSpecies = trParam.thermo->speciesIndex( speciesB );
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if ( jSpecies < 0 )
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throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
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"Unknown species " + speciesB );
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trParam.radius_Aij(iSpecies,jSpecies) = getFloat( xmlChild, "Aij", "toSI" );
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trParam.radius_Aij(jSpecies,iSpecies) = trParam.radius_Aij(iSpecies,jSpecies) ;
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}
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}
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}
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}
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/*********************************************************
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