TransportFactory.h, TransportFactory.cpp
TransportFactory::setupLiquidTransport:
Removed "transport_database" argument since this can equally well be
pulled from thermo object also passed. The "transport_databse" is now
called species_database (since it holds the vector of species nodes.
The method getLiquidTransportData is renamed to
getLiquidSpeciesTransportData to reflect the fact that it just parses
the species node parts of the transport data.
A new XML_Node, called phase_database and corresponding to the phase,
is defined. If this has a child "transport" node, this node is passed
to the new method.
void TransportFactory::getLiquidInteractionsTransportData(
const XML_Node &transportNode,
XML_Node& log,
const std::vector<std::string>& names,
LiquidTransportParams& tr);
This method, largely unfilled, will parse models for species-species
interactions in the liquid phase.
TransportFactory::getLiquidSpeciesTransportData
Largely minor changes to the parsing of the species transport
properties, but allow all temperature dependence models for
hydrodynamic radius just for generality.
LiquidTransportData objects are now pushed directly onto
LiquidTransportParams instead of filling members of
LiquidTransportParams. Removed most of the unit conversion and will
rely largely on the parser unit conversions. Need to be careful
here, especially with the hydrodynamic radius which will likely be
given in Angstroms and not meters.
This commit is contained in:
John Hewson
parent
4776ef8f8d
commit
d641b8f492
2 changed files with 136 additions and 82 deletions
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@ -521,9 +521,11 @@ namespace Cantera {
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* viscosity transport data is provided in Arhennius form.
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*/
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void TransportFactory::setupLiquidTransport(std::ostream &flog,
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const std::vector<const XML_Node*> &transport_database,
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thermo_t* thermo, int log_level, LiquidTransportParams& trParam) {
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const std::vector<const XML_Node*> & species_database = thermo->speciesData();
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const XML_Node* phase_database = &thermo->xml();
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// constant mixture attributes
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trParam.thermo = thermo;
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trParam.nsp_ = trParam.thermo->nSpecies();
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@ -539,22 +541,27 @@ namespace Cantera {
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trParam.thermo->molecularWeights().end(), trParam.mw.begin());
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// Resize all other vectors in trParam
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trParam.visc_A.resize(nsp, 0.0);
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trParam.visc_n.resize(nsp, 0.0);
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trParam.visc_Tact.resize(nsp, 0.0);
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trParam.thermCond_A.resize(nsp, 0.0);
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trParam.thermCond_n.resize(nsp, 0.0);
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trParam.thermCond_Tact.resize(nsp, 0.0);
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trParam.visc_Eij.resize(nsp, nsp, 0.0);
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trParam.visc_Sij.resize(nsp, nsp, 0.0);
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trParam.hydroRadius.resize(nsp, 0.0);
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trParam.A_k_cond.resize(nsp, 0.0);
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trParam.B_k_cond.resize(nsp, 0.0);
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trParam.LTData.resize(nsp);
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// Need to identify a method to obtain interaction matrices.
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// This will fill LiquidTransportParams members visc_Eij, visc_Sij
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trParam.visc_Eij.resize(nsp,nsp);
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trParam.visc_Sij.resize(nsp,nsp);
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cout << "Still no support for species viscosity interactions in TransportFactory.cpp" << endl;
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XML_Node root, log;
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getLiquidTransportData(transport_database, log,
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trParam.thermo->speciesNames(), trParam);
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// Note that getLiquidSpeciesTransportData just populates the pure species transport data.
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getLiquidSpeciesTransportData(species_database, log,
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trParam.thermo->speciesNames(), trParam);
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// getLiquidInteractionsTransportData() populates the
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// species-species interaction models parameters
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// like visc_Eij
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if (phase_database->hasChild("transport")) {
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XML_Node& transportNode = phase_database->child("transport");
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getLiquidInteractionsTransportData(transportNode, log,
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trParam.thermo->speciesNames(), trParam);
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}
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}
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@ -596,8 +603,6 @@ namespace Cantera {
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thermo_t* thermo,
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int log_level) {
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const std::vector<const XML_Node*> & transport_database = thermo->speciesData();
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LiquidTransportParams trParam;
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#ifdef DEBUG_MODE
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ofstream flog("transport_log.xml");
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@ -609,7 +614,7 @@ namespace Cantera {
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// create the object, but don't associate it with a file
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std::ostream &flog(std::cout);
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#endif
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setupLiquidTransport(flog, transport_database, thermo, log_level, trParam);
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setupLiquidTransport(flog, thermo, log_level, trParam);
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// do model-specific initialization
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tran->initLiquid(trParam);
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#ifdef DEBUG_MODE
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@ -838,7 +843,7 @@ namespace Cantera {
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* instance of TransportParams containing the transport data for
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* these species read from the file.
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*/
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void TransportFactory::getLiquidTransportData( const std::vector<const XML_Node*> &xspecies,
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void TransportFactory::getLiquidSpeciesTransportData( const std::vector<const XML_Node*> &xspecies,
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XML_Node& log,
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const std::vector<std::string> &names,
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LiquidTransportParams& trParam)
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@ -848,9 +853,7 @@ namespace Cantera {
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* Create a map of species names versus liquid transport data parameters
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*/
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std::map<std::string, LiquidTransportData> datatable;
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doublereal A_visc, n_visc, Tact_visc, hydrodynamic_radius;
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doublereal A_thcond, n_thcond, Tact_thcond;
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doublereal A_spdiff, n_spdiff, Tact_spdiff;
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doublereal A_k, n_k, Tact_k;
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int nsp = static_cast<int>(xspecies.size());
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std::cout << "Size of xspecies " << nsp << std::endl;
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@ -882,20 +885,56 @@ namespace Cantera {
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* hydrodynamic radius
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*
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* format:
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* <hydrodynamic_radius model="Constant"> 3.0 </hydrodynamic_radius>
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* <hydrodynamic_radius model="Constant" units ="A"> 3.0 </hydrodynamic_radius>
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* <hydrodynamic_radius> 3.0 </hydrodynamic_radius>
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* <hydrodynamic_radius model="Arrhenius">
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* <A units="A"> 1.0 </A>
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* <b> 2.0 </b>
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* <E units="kcal/gmol"> 3.0 </E>
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* </hydrodynamic_radius>
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*
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* <hydrodynamic_radius model="Coeff">
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* <float_array> 0.0. 1.0, 2.0, 3.0, 4.0 </float_array>
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* </hydrodynamic_radius>
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*
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*/
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if (trNode.hasChild("hydrodynamic_radius")) {
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XML_Node& hnode = trNode.child("hydrodynamic_radius");
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std::string units = lowercase(hnode["units"]);
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if ( units == "" )
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cout << "Warning::hydrodynamic_radius units not given for "
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<< name << endl
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<< " Units assumed to be meters." << endl;
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std::string model = lowercase(hnode["model"]);
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if (model == "" || model == "constant") {
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hydrodynamic_radius = hnode.fp_value();
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if (hydrodynamic_radius > 0.0) data.hydroradius = hydrodynamic_radius;
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else throw TransportDBError(linenum,
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A_k = getFloat(trNode, "hydrodynamic_radius", "toSI");
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//A_k = hnode.fp_value();
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//// Angstroms -> meters
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//A_k = 1.e-10 * A_k;
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if (A_k > 0.0) {
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(data.hydroRadiusCoeffs).push_back(A_k);
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} else throw TransportDBError(linenum,
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"negative or zero hydrodynamic radius");
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data.model_hydroradius = LTR_MODEL_CONSTANT;
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} else if (model == "arrhenius") {
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getArrhenius(hnode, A_k, n_k, Tact_k);
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if (A_k <= 0.0) {
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throw TransportDBError(linenum, "negative or zero viscosity");
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}
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// Angstroms -> meters
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//already done in getArrhenius???
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//A_k = 1.e-10 * A_k;
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(data.hydroRadiusCoeffs).push_back(A_k);
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(data.hydroRadiusCoeffs).push_back(n_k);
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(data.hydroRadiusCoeffs).push_back(Tact_k);
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data.model_hydroradius = LTR_MODEL_ARRHENIUS;
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} else if (model == "coeff") {
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getFloatArray(hnode, vCoeff, true); // if units labeled, convert Angstroms -> meters
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data.hydroRadiusCoeffs = vCoeff;
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vCoeff.clear();
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data.model_hydroradius = LTR_MODEL_POLY;
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} else {
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throw CanteraError(" TransportFactory::getLiquidTransportData",
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throw CanteraError(" TransportFactory::getLiquidSpeciesTransportData",
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"Unknown model for hydrodynamic_radius:" + model);
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}
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}
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@ -921,27 +960,27 @@ namespace Cantera {
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XML_Node& vnode = trNode.child("viscosity");
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std::string model = lowercase(vnode["model"]);
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if (model == "" || model == "constant") {
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A_visc = ctml::getFloatCurrent(vnode, "toSI");
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if (A_visc > 0.0) (data.viscCoeffs).push_back(A_visc);
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A_k = ctml::getFloatCurrent(vnode, "toSI");
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if (A_k > 0.0) (data.viscCoeffs).push_back(A_k);
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else throw TransportDBError(linenum,
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"negative or zero viscosity");
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data.model_viscosity = LTR_MODEL_CONSTANT;
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} else if (model == "arrhenius") {
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getArrhenius(vnode, A_visc, n_visc, Tact_visc);
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if (A_visc <= 0.0) {
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getArrhenius(vnode, A_k, n_k, Tact_k);
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if (A_k <= 0.0) {
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throw TransportDBError(linenum, "negative or zero viscosity");
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}
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(data.viscCoeffs).push_back(A_visc);
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(data.viscCoeffs).push_back(n_visc);
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(data.viscCoeffs).push_back(Tact_visc);
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(data.viscCoeffs).push_back(A_k);
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(data.viscCoeffs).push_back(n_k);
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(data.viscCoeffs).push_back(Tact_k);
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data.model_viscosity = LTR_MODEL_ARRHENIUS;
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} else if (model == "coeff") {
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getFloatArray(vnode, vCoeff, true);
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data.viscCoeffs = vCoeff;
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vCoeff.clear();
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data.model_viscosity = LTR_MODEL_COEFF;
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data.model_viscosity = LTR_MODEL_POLY;
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} else {
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throw CanteraError(" TransportFactory::getLiquidTransportData",
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throw CanteraError(" TransportFactory::getLiquidSpeciesTransportData",
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"Unknown model for viscosity:" + vnode["model"]);
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}
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}
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@ -967,27 +1006,27 @@ namespace Cantera {
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XML_Node& tnode = trNode.child("thermalConductivity");
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std::string model = lowercase(tnode["model"]);
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if (model == "" || model == "constant") {
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A_thcond = ctml::getFloatCurrent(tnode, "toSI");
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if (A_thcond > 0.0) (data.thermalCondCoeffs).push_back(A_thcond);
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A_k = ctml::getFloatCurrent(tnode, "toSI");
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if (A_k > 0.0) (data.thermalCondCoeffs).push_back(A_k);
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else throw TransportDBError(linenum,
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"negative or zero thermalConductivity");
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data.model_thermalCond = LTR_MODEL_CONSTANT;
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} else if (model == "arrhenius") {
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getArrhenius(tnode, A_thcond, n_thcond, Tact_thcond);
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if (A_thcond <= 0.0) {
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getArrhenius(tnode, A_k, n_k, Tact_k);
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if (A_k <= 0.0) {
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throw TransportDBError(linenum, "negative or zero thermalConductivity");
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}
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(data.thermalCondCoeffs).push_back(A_thcond);
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(data.thermalCondCoeffs).push_back(n_thcond);
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(data.thermalCondCoeffs).push_back(Tact_thcond);
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(data.thermalCondCoeffs).push_back(A_k);
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(data.thermalCondCoeffs).push_back(n_k);
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(data.thermalCondCoeffs).push_back(Tact_k);
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data.model_thermalCond = LTR_MODEL_ARRHENIUS;
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} else if (model == "coeff") {
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getFloatArray(tnode, vCoeff, true);
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data.thermalCondCoeffs = vCoeff;
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vCoeff.clear();
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data.model_thermalCond = LTR_MODEL_COEFF;
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data.model_thermalCond = LTR_MODEL_POLY;
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} else {
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throw CanteraError(" TransportFactory::getLiquidTransportData",
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throw CanteraError(" TransportFactory::getLiquidSpeciesTransportData",
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"Unknown model for thermalConductivity:" + tnode["model"]);
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}
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}
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@ -1014,26 +1053,26 @@ namespace Cantera {
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XML_Node& dnode = trNode.child("speciesDiffusivity");
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std::string model = lowercase(dnode["model"]);
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if (model == "" || model == "constant") {
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A_spdiff = ctml::getFloatCurrent(dnode, "toSI");
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if (A_spdiff > 0.0) (data.speciesDiffusivityCoeffs).push_back(A_spdiff);
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A_k = ctml::getFloatCurrent(dnode, "toSI");
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if (A_k > 0.0) (data.speciesDiffusivityCoeffs).push_back(A_k);
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else throw TransportDBError(linenum,
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"negative or zero speciesDiffusivity");
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data.model_speciesDiffusivity = LTR_MODEL_CONSTANT;
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} else if (model == "arrhenius") {
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getArrhenius(dnode, A_spdiff, n_spdiff, Tact_spdiff);
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if (A_spdiff <= 0.0) {
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getArrhenius(dnode, A_k, n_k, Tact_k);
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if (A_k <= 0.0) {
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throw TransportDBError(linenum, "negative or zero speciesDiffusivity");
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}
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(data.speciesDiffusivityCoeffs).push_back(A_spdiff);
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(data.speciesDiffusivityCoeffs).push_back(n_spdiff);
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(data.speciesDiffusivityCoeffs).push_back(Tact_spdiff);
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(data.speciesDiffusivityCoeffs).push_back(A_k);
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(data.speciesDiffusivityCoeffs).push_back(n_k);
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(data.speciesDiffusivityCoeffs).push_back(Tact_k);
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data.model_speciesDiffusivity = LTR_MODEL_ARRHENIUS;
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} else if (model == "coeff") {
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getFloatArray(dnode, vCoeff, true);
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data.speciesDiffusivityCoeffs = vCoeff;
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data.model_speciesDiffusivity = LTR_MODEL_COEFF;
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data.model_speciesDiffusivity = LTR_MODEL_POLY;
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} else {
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throw CanteraError(" TransportFactory::getLiquidTransportData",
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throw CanteraError(" TransportFactory::getLiquidSpeciesTransportData",
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"Unknown model for speciesDiffusivity:" + dnode["model"]);
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}
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}
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@ -1054,45 +1093,47 @@ namespace Cantera {
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// 'datatable' returns a default TransportData object if
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// the species name is not one in the transport database.
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// This can be detected by examining 'geometry'.
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if (trdat.viscCoeffs[0] < 0) {
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throw TransportDBError(0,"no transport data found for species "
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if (trdat.viscCoeffs[0] <= 0.0 ) {
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throw TransportDBError(0,"no viscosity transport data found for species "
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+ names[i]);
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cout << "No viscosity seen for " << names[i]
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<< "but this might not be required depending on what you are trying to do."
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<< endl;
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}
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// parameters should be converted to SI units before storing
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if (trdat.viscCoeffs.size() > 0) {
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trParam.visc_A[i] = trdat.viscCoeffs[0] ;
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}
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if (trdat.viscCoeffs.size() > 2) {
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trParam.visc_n[i] = trdat.viscCoeffs[1] ;
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trParam.visc_Tact[i] = trdat.viscCoeffs[2] ;
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}
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if (trdat.thermalCondCoeffs.size() > 0) {
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trParam.thermCond_A[i] = trdat.thermalCondCoeffs[0] ;
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}
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if (trdat.thermalCondCoeffs.size() > 2) {
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trParam.thermCond_n[i] = trdat.thermalCondCoeffs[1] ;
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trParam.thermCond_Tact[i] = trdat.thermalCondCoeffs[2] ;
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}
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// Angstroms -> meters
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trParam.hydroRadius[i] = 1.e-10 * trdat.hydroradius;
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/*
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* this is a much more general way to handle the transfer
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* -> calling the default copy constructor for LiquidTransportData
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*/
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trParam.LTData.push_back(trdat);
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}
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// Need to identify a method to obtain interaction matrices.
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// This will fill LiquidTransportParams members visc_Eij, visc_Sij
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trParam.visc_Eij.resize(trParam.nsp_,trParam.nsp_);
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//cout << "No support for species viscosity interactions in TransportFactory.cpp" << endl;
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}
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/**
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* Read transport property data from a file for interactions
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* between species in a liquid.
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* Given the name of a file containing transport property
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* parameters and a list of species names, this method returns an
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* instance of TransportParams containing the transport data for
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* these species read from the file.
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*/
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void TransportFactory::getLiquidInteractionsTransportData( const XML_Node &transportNode,
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XML_Node& log,
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const std::vector<std::string> &names,
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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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string viscosityModel = viscosityNode.attrib("model");
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if (viscosityModel == "") {
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throw CanteraError("LiquidTransport::initLiquid",
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"transport::visosity XML node doesn't have a model string");
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}
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}
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}
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/*********************************************************
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*
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* Polynomial fitting
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@ -186,7 +186,20 @@ namespace Cantera {
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* these species read from the file.
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*
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*/
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void getLiquidTransportData(const std::vector<const XML_Node*> &db,
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void getLiquidSpeciesTransportData(const std::vector<const XML_Node*> &db,
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XML_Node& log, const std::vector<std::string>& names,
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LiquidTransportParams& tr);
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//! Read transport property data from a file for a list of species.
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/*!
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*
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* Given the name of a file containing transport property
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* parameters and a list of species names, this method returns an
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* instance of TransportParams containing the transport data for
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* these species read from the file.
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*
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*/
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void getLiquidInteractionsTransportData(const XML_Node &db,
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XML_Node& log, const std::vector<std::string>& names,
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LiquidTransportParams& tr);
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@ -205,7 +218,7 @@ namespace Cantera {
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GasTransportParams& tr);
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void setupLiquidTransport(std::ostream &flog, const std::vector<const XML_Node*> &transport_database,
|
||||
void setupLiquidTransport(std::ostream &flog,
|
||||
thermo_t* thermo, int log_level,
|
||||
LiquidTransportParams& tr);
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue