[Thermo] Always use PDSS_ConstVol for constant volume standard state
Remove the redundant (and questionable) implementation of this from the PDSS_SSVol class. Also fix some values in PDSS_SSVol that were not updated except in the constant volume case.
This commit is contained in:
Ray Speth
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4c630fc592
commit
822cdc7d38
4 changed files with 14 additions and 59 deletions
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@ -67,14 +67,13 @@ namespace Cantera
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* pressure dependencies to the thermo functions.
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*
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* - PDSS_ConstVol
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* - standardState model = "ConstVol"
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* - standardState model = "ConstVol" or "constant_incompressible"
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* - This model assumes that the species in the phase obeys the constant
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* partial molar volume pressure dependence. The manager uses a
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* SimpleThermo object to handle the calculation of the reference state.
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* This object adds the pressure dependencies to these thermo functions.
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*
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* - PDSS_SSVol
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* - standardState model = "constant_incompressible" || model == "constant"
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* - standardState model = "temperature_polynomial"
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* - standardState model = "density_temperature_polynomial"
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* - This model assumes that the species in the phase obey a fairly general
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@ -42,13 +42,6 @@ namespace Cantera
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* The class includes the following models for the representation of the
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* standard state volume:
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*
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* - Constant Volume
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* - This standard state model is invoked with the keyword "constant_incompressible"
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* or "constant". The standard state volume is considered constant.
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* \f[
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* V^o_k(T,P) = a_0
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* \f]
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*
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* - Temperature polynomial for the standard state volume
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* - This standard state model is invoked with the keyword "temperature_polynomial".
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* The standard state volume is considered a function of temperature only.
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@ -111,29 +104,6 @@ namespace Cantera
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* ## XML Example
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*
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* An example of the specification of a standard state for the LiCl molten salt
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* which employs a constant molar volume expression.
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*
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* @code
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* <speciesData id="species_MoltenSalt">
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* <species name="LiCl(L)">
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* <atomArray> Li:1 Cl:1 </atomArray>
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* <standardState model="constant_incompressible">
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* <molarVolume> 0.02048004 </molarVolume>
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* </standardState>
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* <thermo>
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* <Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
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* <floatArray size="7">
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* 73.18025, -9.047232, -0.316390,
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* 0.079587, 0.013594, -417.1314,
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* 157.6711
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* </floatArray>
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* </Shomate>
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* </thermo>
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* </species>
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* </speciesData>
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* @endcode
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*
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* An example of the specification of a standard state for the LiCl molten salt
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* which has a temperature dependent standard state volume.
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*
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* @code
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@ -206,8 +176,6 @@ private:
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//! Types of general formulations for the specification of the standard
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//! state volume
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enum class SSVolume_Model {
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//! This approximation is for a constant volume
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constant = 0,
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//! This approximation is for a species with a quadratic polynomial in
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//! temperature
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/*!
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@ -226,12 +194,6 @@ private:
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//! used to calculate the standard state volume of the species
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SSVolume_Model volumeModel_;
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//! Value of the constant molar volume for the species
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/*!
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* m3 / kmol
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*/
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doublereal m_constMolarVolume;
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//! coefficients for the temperature representation
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vector_fp TCoeff_;
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@ -26,11 +26,10 @@ PDSSFactory::PDSSFactory()
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m_synonyms["waterPDSS"] = m_synonyms["waterIAPWS"] = "water";
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reg("ions-from-neutral", []() { return new PDSS_IonsFromNeutral(); });
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m_synonyms["IonFromNeutral"] = "ions-from-neutral";
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reg("constant", []() { return new PDSS_SSVol(); });
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m_synonyms["temperature_polynomial"] = "constant";
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m_synonyms["temperature-polynomial"] = "constant";
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m_synonyms["density_temperature_polynomial"] = "constant";
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m_synonyms["density-temperature-polynomial"] = "constant";
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reg("temperature_polynomial", []() { return new PDSS_SSVol(); });
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m_synonyms["temperature-polynomial"] = "temperature_polynomial";
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m_synonyms["density_temperature_polynomial"] = "temperature_polynomial";
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m_synonyms["density-temperature-polynomial"] = "temperature_polynomial";
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reg("HKFT", []() { return new PDSS_HKFT(); });
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}
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@ -17,8 +17,7 @@ namespace Cantera
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{
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PDSS_SSVol::PDSS_SSVol()
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: volumeModel_(SSVolume_Model::constant)
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, m_constMolarVolume(-1.0)
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: volumeModel_(SSVolume_Model::tpoly)
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{
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TCoeff_[0] = 0.0;
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TCoeff_[1] = 0.0;
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@ -35,10 +34,7 @@ void PDSS_SSVol::setParametersFromXML(const XML_Node& speciesNode)
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"no standardState Node for species " + speciesNode.name());
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}
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std::string model = ss->attrib("model");
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if (model == "constant_incompressible" || model == "constant") {
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volumeModel_ = SSVolume_Model::constant;
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m_constMolarVolume = getFloat(*ss, "molarVolume", "toSI");
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} else if (model == "temperature_polynomial") {
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if (model == "temperature_polynomial") {
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volumeModel_ = SSVolume_Model::tpoly;
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size_t num = getFloatArray(*ss, TCoeff_, true, "toSI", "volumeTemperaturePolynomial");
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if (num != 4) {
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@ -54,7 +50,8 @@ void PDSS_SSVol::setParametersFromXML(const XML_Node& speciesNode)
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}
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} else {
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throw CanteraError("PDSS_SSVol::constructPDSSXML",
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"standardState model for species isn't constant_incompressible: " + speciesNode.name());
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"Unknown standardState model '{}'' for species '{}'",
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model, speciesNode.name());
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}
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}
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@ -64,8 +61,6 @@ void PDSS_SSVol::initThermo()
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m_minTemp = m_spthermo->minTemp();
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m_maxTemp = m_spthermo->maxTemp();
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m_p0 = m_spthermo->refPressure();
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m_V0 = m_constMolarVolume;
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m_Vss = m_constMolarVolume;
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}
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doublereal PDSS_SSVol::intEnergy_mole() const
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@ -81,15 +76,15 @@ doublereal PDSS_SSVol::cv_mole() const
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void PDSS_SSVol::calcMolarVolume()
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{
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if (volumeModel_ == SSVolume_Model::constant) {
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m_Vss = m_constMolarVolume;
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} else if (volumeModel_ == SSVolume_Model::tpoly) {
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if (volumeModel_ == SSVolume_Model::tpoly) {
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m_Vss = TCoeff_[0] + m_temp * (TCoeff_[1] + m_temp * (TCoeff_[2] + m_temp * TCoeff_[3]));
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m_V0 = m_Vss;
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dVdT_ = TCoeff_[1] + 2.0 * m_temp * TCoeff_[2] + 3.0 * m_temp * m_temp * TCoeff_[3];
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d2VdT2_ = 2.0 * TCoeff_[2] + 6.0 * m_temp * TCoeff_[3];
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} else if (volumeModel_ == SSVolume_Model::density_tpoly) {
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doublereal dens = TCoeff_[0] + m_temp * (TCoeff_[1] + m_temp * (TCoeff_[2] + m_temp * TCoeff_[3]));
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m_Vss = m_mw / dens;
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m_V0 = m_Vss;
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doublereal dens2 = dens * dens;
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doublereal ddensdT = TCoeff_[1] + 2.0 * m_temp * TCoeff_[2] + 3.0 * m_temp * m_temp * TCoeff_[3];
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doublereal d2densdT2 = 2.0 * TCoeff_[2] + 6.0 * m_temp * TCoeff_[3];
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@ -149,12 +144,12 @@ void PDSS_SSVol::setState_TP(doublereal temp, doublereal pres)
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void PDSS_SSVol::setState_TR(doublereal temp, doublereal rho)
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{
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doublereal rhoStored = m_mw / m_constMolarVolume;
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setTemperature(temp);
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doublereal rhoStored = m_mw / m_Vss;
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if (fabs(rhoStored - rho) / (rhoStored + rho) > 1.0E-4) {
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throw CanteraError("PDSS_SSVol::setState_TR",
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"Inconsistent supplied rho");
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}
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setTemperature(temp);
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}
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doublereal PDSS_SSVol::satPressure(doublereal t)
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