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Some changes to make XML sections of liquid transport more orderly, uniform, and processed in

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This commit is contained in:
Harry Moffat 2014-04-20 02:12:35 +00:00
parent 3df834565b
commit f1863b103a
7 changed files with 158 additions and 129 deletions
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5
include/cantera/transport/LiquidTranInteraction.h
View file

@ -72,7 +72,6 @@ namespace Cantera
*/
enum LiquidTranMixingModel {
LTI_MODEL_NOTSET=-1,
LTI_MODEL_NONE,
LTI_MODEL_SOLVENT,
LTI_MODEL_MOLEFRACS,
LTI_MODEL_MASSFRACS,
@ -80,7 +79,9 @@ enum LiquidTranMixingModel {
LTI_MODEL_PAIRWISE_INTERACTION,
LTI_MODEL_STEFANMAXWELL_PPN,
LTI_MODEL_STOKES_EINSTEIN,
LTI_MODEL_MOLEFRACS_EXPT
LTI_MODEL_MOLEFRACS_EXPT,
LTI_MODEL_NONE,
LTI_MODEL_MULTIPLE
};
//! Base class to handle transport property evaluation in a mixture.

10
include/cantera/transport/LiquidTransportParams.h
View file

@ -126,6 +126,16 @@ public:
* Not yet implemented
*/
DenseMatrix radius_Aij;
//! Default composition dependence of the transport properties
/*!
*
* Permissible types of composition dependencies
* 0 - Solvent values (i.e., species 0) contributes only
* 1 - linear combination of mole fractions;
*/
LiquidTranMixingModel compositionDepTypeDefault_;
};
}

8
include/cantera/transport/SimpleTransport.h
View file

@ -508,16 +508,16 @@ private:
//! Composition dependence of the transport properties
/*!
* The following coefficients are allowed to have simple
* composition dependencies
* The following coefficients are allowed to have simple composition dependencies
*
* mixture viscosity
* mixture thermal conductivity
*
* Types of composition dependencies
* Permissible types of composition dependencies
* 0 - Solvent values (i.e., species 0) contributes only
* 1 - linear combination of mole fractions;
*/
int compositionDepType_;
enum LiquidTranMixingModel compositionDepType_;
//! Boolean indicating whether to use the hydrodynamic radius formulation
/*!

7
src/transport/LiquidTransportParams.cpp
View file

@ -32,7 +32,8 @@ LiquidTransportParams::LiquidTransportParams() :
hydroRadius(0),
model_viscosity(LTI_MODEL_NOTSET),
model_speciesDiffusivity(LTI_MODEL_NOTSET),
model_hydroradius(LTI_MODEL_NOTSET)
model_hydroradius(LTI_MODEL_NOTSET),
compositionDepTypeDefault_(LTI_MODEL_NOTSET)
{
}
@ -56,7 +57,8 @@ LiquidTransportParams::LiquidTransportParams(const LiquidTransportParams& right)
hydroRadius(0),
model_viscosity(LTI_MODEL_NOTSET),
model_speciesDiffusivity(LTI_MODEL_NOTSET),
model_hydroradius(LTI_MODEL_NOTSET)
model_hydroradius(LTI_MODEL_NOTSET),
compositionDepTypeDefault_(LTI_MODEL_NOTSET)
{
operator=(right);
}
@ -106,6 +108,7 @@ LiquidTransportParams& LiquidTransportParams::operator=(const LiquidTransportPa
diff_Dij = right.diff_Dij;
model_hydroradius = right.model_hydroradius;
radius_Aij = right.radius_Aij;
compositionDepTypeDefault_ = right.compositionDepTypeDefault_;
throw CanteraError("LiquidTransportParams(const LiquidTransportParams &right)", "not tested");

50
src/transport/SimpleTransport.cpp
View file

@ -17,7 +17,7 @@ namespace Cantera
SimpleTransport::SimpleTransport(thermo_t* thermo, int ndim) :
Transport(thermo, ndim),
tempDepType_(0),
compositionDepType_(0),
compositionDepType_(LTI_MODEL_SOLVENT),
useHydroRadius_(false),
doMigration_(0),
m_iStateMF(-1),
@ -39,7 +39,7 @@ SimpleTransport::SimpleTransport(thermo_t* thermo, int ndim) :
SimpleTransport::SimpleTransport(const SimpleTransport& right) :
Transport(),
tempDepType_(0),
compositionDepType_(0),
compositionDepType_(LTI_MODEL_SOLVENT),
useHydroRadius_(false),
doMigration_(0),
m_iStateMF(-1),
@ -172,30 +172,18 @@ bool SimpleTransport::initLiquid(LiquidTransportParams& tr)
XML_Node& transportNode = phaseNode.child("transport");
string transportModel = transportNode.attrib("model");
if (transportModel == "Simple") {
/*
* <compositionDependence model="Solvent_Only"/>
* or
* <compositionDependence model="Mixture_Averaged"/>
*/
std::string modelName = "";
if (ctml::getOptionalModel(transportNode, "compositionDependence",
modelName)) {
modelName = lowercase(modelName);
if (modelName == "solvent_only") {
compositionDepType_ = 0;
} else if (modelName == "mixture_averaged") {
compositionDepType_ = 1;
} else {
throw CanteraError("SimpleTransport::initLiquid", "Unknown compositionDependence Model: " + modelName);
}
}
}
compositionDepType_ = tr.compositionDepTypeDefault_;
} else {
throw CanteraError("SimpleTransport::initLiquid()",
"transport model isn't the correct type: " + transportModel);
}
}
// make a local copy of the molecular weights
m_mw.resize(m_nsp);
copy(m_thermo->molecularWeights().begin(),
m_thermo->molecularWeights().end(), m_mw.begin());
copy(m_thermo->molecularWeights().begin(), m_thermo->molecularWeights().end(), m_mw.begin());
/*
* Get the input Viscosities
@ -382,13 +370,16 @@ doublereal SimpleTransport::viscosity()
updateViscosity_T();
}
if (compositionDepType_ == 0) {
if (compositionDepType_ == LTI_MODEL_SOLVENT) {
m_viscmix = m_viscSpecies[0];
} else if (compositionDepType_ == 1) {
} else if (compositionDepType_ == LTI_MODEL_MOLEFRACS) {
m_viscmix = 0.0;
for (size_t k = 0; k < m_nsp; k++) {
m_viscmix += m_viscSpecies[k] * m_molefracs[k];
}
} else {
throw CanteraError("SimpleTransport::viscosity()",
"Unknowns compositionDepType");
}
m_visc_mix_ok = true;
return m_viscmix;
@ -474,13 +465,16 @@ doublereal SimpleTransport::thermalConductivity()
updateCond_T();
}
if (!m_cond_mix_ok) {
if (compositionDepType_ == 0) {
if (compositionDepType_ == LTI_MODEL_SOLVENT) {
m_lambda = m_condSpecies[0];
} else if (compositionDepType_ == 1) {
} else if (compositionDepType_ == LTI_MODEL_MOLEFRACS) {
m_lambda = 0.0;
for (size_t k = 0; k < m_nsp; k++) {
m_lambda += m_condSpecies[k] * m_molefracs[k];
}
} else {
throw CanteraError("SimpleTransport::thermalConductivity()",
"Unknown compositionDepType");
}
m_cond_mix_ok = true;
}
@ -683,7 +677,7 @@ bool SimpleTransport::update_C()
void SimpleTransport::updateCond_T()
{
if (compositionDepType_ == 0) {
if (compositionDepType_ == LTI_MODEL_SOLVENT) {
m_condSpecies[0] = m_coeffLambda_Ns[0]->getSpeciesTransProp();
} else {
for (size_t k = 0; k < m_nsp; k++) {
@ -718,7 +712,7 @@ void SimpleTransport::updateViscosities_C()
void SimpleTransport::updateViscosity_T()
{
if (compositionDepType_ == 0) {
if (compositionDepType_ == LTI_MODEL_SOLVENT) {
m_viscSpecies[0] = m_coeffVisc_Ns[0]->getSpeciesTransProp();
} else {
for (size_t k = 0; k < m_nsp; k++) {

205
src/transport/TransportFactory.cpp
View file

@ -203,7 +203,6 @@ TransportFactory::TransportFactory() :
m_LTRmodelMap["exptemp"] = LTP_TD_EXPT;
m_LTImodelMap[""] = LTI_MODEL_NOTSET;
m_LTImodelMap["none"] = LTI_MODEL_NONE;
m_LTImodelMap["solvent"] = LTI_MODEL_SOLVENT;
m_LTImodelMap["moleFractions"] = LTI_MODEL_MOLEFRACS;
m_LTImodelMap["massFractions"] = LTI_MODEL_MASSFRACS;
@ -211,6 +210,8 @@ TransportFactory::TransportFactory() :
m_LTImodelMap["pairwiseInteraction"] = LTI_MODEL_PAIRWISE_INTERACTION;
m_LTImodelMap["stefanMaxwell_PPN"] = LTI_MODEL_STEFANMAXWELL_PPN;
m_LTImodelMap["moleFractionsExpT"] = LTI_MODEL_MOLEFRACS_EXPT;
m_LTImodelMap["none"] = LTI_MODEL_NONE;
m_LTImodelMap["multiple"] = LTI_MODEL_MULTIPLE;
}
void TransportFactory::deleteFactory()
@ -301,10 +302,20 @@ LiquidTranInteraction* TransportFactory::newLTI(const XML_Node& trNode,
lti = new LTI_MoleFracs_ExpT(tp_ind);
lti->init(trNode, thermo);
break;
default:
// throw CanteraError("newLTI","unknown transport model: " + model );
case LTI_MODEL_NOTSET:
case LTI_MODEL_NONE:
case LTI_MODEL_MULTIPLE:
lti = new LiquidTranInteraction(tp_ind);
lti->init(trNode, thermo);
break;
default:
//
// @TODO make sure we can throw an error here with existing datasets and tests before changing code
//
lti = new LiquidTranInteraction(tp_ind);
lti->init(trNode, thermo);
// throw CanteraError("TransportFactory::newLTI()",
// "unknown Liquid Transport Interaction submodel: " + model );
}
return lti;
}
@ -999,9 +1010,9 @@ void TransportFactory::getLiquidSpeciesTransportData(const std::vector<const XML
these species read from the file.
*/
void TransportFactory::getLiquidInteractionsTransportData(const XML_Node& transportNode,
XML_Node& log,
const std::vector<std::string> &names,
LiquidTransportParams& trParam)
XML_Node& log,
const std::vector<std::string> &names,
LiquidTransportParams& trParam)
{
try {
@ -1018,93 +1029,103 @@ void TransportFactory::getLiquidInteractionsTransportData(const XML_Node& transp
trParam.selfDiffusion.resize(nsp,0);
ThermoPhase* temp_thermo = trParam.thermo;
if (tranTypeNode.name() == "compositionDependence") {
std::string modelName = tranTypeNode.attrib("model");
std::map<string, LiquidTranMixingModel>::iterator it = m_LTImodelMap.find(modelName);
if (it == m_LTImodelMap.end()) {
throw CanteraError("TransportFactory::getLiquidInteractionsTransportData",
"Unknown compositionDependence string: " + modelName);
} else {
trParam.compositionDepTypeDefault_ = (*it).second;
}
} else {
if (tranTypeNode.hasChild("compositionDependence")) {
//compDepNode contains the interaction model
XML_Node& compDepNode = tranTypeNode.child("compositionDependence");
switch (m_tranPropMap[nodeName]) {
break;
case TP_VISCOSITY:
trParam.viscosity = newLTI(compDepNode, m_tranPropMap[nodeName], trParam);
break;
case TP_IONCONDUCTIVITY:
trParam.ionConductivity = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_MOBILITYRATIO: {
for (size_t iSpec = 0; iSpec< nBinInt; iSpec++) {
XML_Node& propSpecNode = compDepNode.child(iSpec);
string specName = propSpecNode.name();
size_t loc = specName.find(":");
string firstSpec = specName.substr(0,loc);
string secondSpec = specName.substr(loc+1);
size_t index = temp_thermo->speciesIndex(firstSpec.c_str())+nsp*temp_thermo->speciesIndex(secondSpec.c_str());
trParam.mobilityRatio[index] = newLTI(propSpecNode,
m_tranPropMap[nodeName],
trParam);
};
};
break;
case TP_SELFDIFFUSION: {
for (size_t iSpec = 0; iSpec< nsp; iSpec++) {
XML_Node& propSpecNode = compDepNode.child(iSpec);
string specName = propSpecNode.name();
size_t index = temp_thermo->speciesIndex(specName.c_str());
trParam.selfDiffusion[index] = newLTI(propSpecNode,
m_tranPropMap[nodeName],
trParam);
};
};
break;
case TP_THERMALCOND:
trParam.thermalCond = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_DIFFUSIVITY:
trParam.speciesDiffusivity = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_HYDRORADIUS:
trParam.hydroRadius = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_ELECTCOND:
trParam.electCond = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
default:
throw CanteraError("getLiquidInteractionsTransportData","unknown transport property: " + nodeName);
if (tranTypeNode.hasChild("compositionDependence")) {
//compDepNode contains the interaction model
XML_Node& compDepNode = tranTypeNode.child("compositionDependence");
switch (m_tranPropMap[nodeName]) {
break;
case TP_VISCOSITY:
trParam.viscosity = newLTI(compDepNode, m_tranPropMap[nodeName], trParam);
break;
case TP_IONCONDUCTIVITY:
trParam.ionConductivity = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_MOBILITYRATIO: {
for (size_t iSpec = 0; iSpec< nBinInt; iSpec++) {
XML_Node& propSpecNode = compDepNode.child(iSpec);
string specName = propSpecNode.name();
size_t loc = specName.find(":");
string firstSpec = specName.substr(0,loc);
string secondSpec = specName.substr(loc+1);
size_t index = temp_thermo->speciesIndex(firstSpec.c_str())+nsp*temp_thermo->speciesIndex(secondSpec.c_str());
trParam.mobilityRatio[index] = newLTI(propSpecNode,
m_tranPropMap[nodeName],
trParam);
};
};
break;
case TP_SELFDIFFUSION: {
for (size_t iSpec = 0; iSpec< nsp; iSpec++) {
XML_Node& propSpecNode = compDepNode.child(iSpec);
string specName = propSpecNode.name();
size_t index = temp_thermo->speciesIndex(specName.c_str());
trParam.selfDiffusion[index] = newLTI(propSpecNode,
m_tranPropMap[nodeName],
trParam);
};
};
break;
case TP_THERMALCOND:
trParam.thermalCond = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_DIFFUSIVITY:
trParam.speciesDiffusivity = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_HYDRORADIUS:
trParam.hydroRadius = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_ELECTCOND:
trParam.electCond = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
default:
throw CanteraError("getLiquidInteractionsTransportData","unknown transport property: " + nodeName);
}
}
/* Allow a switch between mass-averaged, mole-averaged
* and solvent specified reference velocities.
* XML code within the transportProperty node
* (i.e. within <viscosity>) should read as follows
* <velocityBasis basis="mass"> <!-- mass averaged -->
* <velocityBasis basis="mole"> <!-- mole averaged -->
* <velocityBasis basis="H2O"> <!-- H2O solvent -->
*/
if (tranTypeNode.hasChild("velocityBasis")) {
std::string velocityBasis =
tranTypeNode.child("velocityBasis").attrib("basis");
if (velocityBasis == "mass") {
trParam.velocityBasis_ = VB_MASSAVG;
} else if (velocityBasis == "mole") {
trParam.velocityBasis_ = VB_MOLEAVG;
} else if (trParam.thermo->speciesIndex(velocityBasis) > 0) {
trParam.velocityBasis_ = static_cast<int>(trParam.thermo->speciesIndex(velocityBasis));
} else {
int linenum = __LINE__;
throw TransportDBError(linenum, "Unknown attribute \"" + velocityBasis + "\" for <velocityBasis> node. ");
}
}
}
}
}
/* Allow a switch between mass-averaged, mole-averaged
* and solvent specified reference velocities.
* XML code within the transportProperty node
* (i.e. within <viscosity>) should read as follows
* <velocityBasis basis="mass"> <!-- mass averaged -->
* <velocityBasis basis="mole"> <!-- mole averaged -->
* <velocityBasis basis="H2O"> <!-- H2O solvent -->
*/
if (tranTypeNode.hasChild("velocityBasis")) {
std::string velocityBasis =
tranTypeNode.child("velocityBasis").attrib("basis");
if (velocityBasis == "mass") {
trParam.velocityBasis_ = VB_MASSAVG;
} else if (velocityBasis == "mole") {
trParam.velocityBasis_ = VB_MOLEAVG;
} else if (trParam.thermo->speciesIndex(velocityBasis) > 0) {
trParam.velocityBasis_ = static_cast<int>(trParam.thermo->speciesIndex(velocityBasis));
} else {
int linenum = __LINE__;
throw TransportDBError(linenum, "Unknown attribute \"" + velocityBasis + "\" for <velocityBasis> node. ");
}
}
}
}
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
}

2
test_problems/simpleTransport/HMW_NaCl_pdss.xml
View file

@ -86,7 +86,7 @@
<kinetics model="none" >
</kinetics>
<transport model="Simple">
<compositionDependence model="Solvent_Only"/>
<compositionDependence model="solvent"/>
<!--
<compositionDependence model="Mixture_Averaged"/>
-->