PDSS_SSVol.cpp

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/**
 * @file PDSS_SSVol.cpp
 * Implementation of a pressure dependent standard state
 * virtual function.
 */

// This file is part of Cantera. See License.txt in the top-level directory or
// at http://www.cantera.org/license.txt for license and copyright information.

#include "cantera/base/ctml.h"
#include "cantera/thermo/PDSS_SSVol.h"
#include "cantera/thermo/VPStandardStateTP.h"

using namespace std;

namespace Cantera
{
PDSS_SSVol::PDSS_SSVol(VPStandardStateTP* tp, size_t spindex) :
    PDSS(tp, spindex),
    volumeModel_(SSVolume_Model::constant),
    m_constMolarVolume(-1.0)
{
    m_pdssType = cPDSS_SSVOL;
    TCoeff_[0] = 0.0;
    TCoeff_[1] = 0.0;
    TCoeff_[2] = 0.0;
}

PDSS_SSVol::PDSS_SSVol(VPStandardStateTP* tp,
                       size_t spindex, const std::string& inputFile, const std::string& id) :
    PDSS(tp, spindex),
    volumeModel_(SSVolume_Model::constant),
    m_constMolarVolume(-1.0)
{
    warn_deprecated("PDSS_SSVol constructor from XML input file",
                    "To be removed after Cantera 2.3.");
    m_pdssType = cPDSS_SSVOL;
    constructPDSSFile(tp, spindex, inputFile, id);
}

PDSS_SSVol::PDSS_SSVol(VPStandardStateTP* tp, size_t spindex,
                       const XML_Node& speciesNode,
                       const XML_Node& phaseRoot,
                       bool spInstalled) :
    PDSS(tp, spindex),
    volumeModel_(SSVolume_Model::constant),
    m_constMolarVolume(-1.0)
{
    m_pdssType = cPDSS_SSVOL;
    constructPDSSXML(tp, spindex, speciesNode, phaseRoot, spInstalled);
}

PDSS_SSVol::PDSS_SSVol(const PDSS_SSVol& b) :
    PDSS(b),
    volumeModel_(SSVolume_Model::constant),
    m_constMolarVolume(-1.0)
{
    // Use the assignment operator to do the brunt of the work for the copy
    // constructor.
    *this = b;
}

PDSS_SSVol& PDSS_SSVol::operator=(const PDSS_SSVol& b)
{
    if (&b == this) {
        return *this;
    }
    PDSS::operator=(b);
    volumeModel_ = b.volumeModel_;
    m_constMolarVolume = b.m_constMolarVolume;
    TCoeff_ = b.TCoeff_;
    return *this;
}

PDSS* PDSS_SSVol::duplMyselfAsPDSS() const
{
    return new PDSS_SSVol(*this);
}

void PDSS_SSVol::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
                                  const XML_Node& speciesNode,
                                  const XML_Node& phaseNode, bool spInstalled)
{
    PDSS::initThermo();
    m_p0 = m_tp->speciesThermo().refPressure(m_spindex);

    if (!spInstalled) {
        throw CanteraError("PDSS_SSVol::constructPDSSXML", "spInstalled false not handled");
    }

    const XML_Node* ss = speciesNode.findByName("standardState");
    if (!ss) {
        throw CanteraError("PDSS_SSVol::constructPDSSXML",
                           "no standardState Node for species " + speciesNode.name());
    }
    std::string model = ss->attrib("model");
    if (model == "constant_incompressible" || model == "constant") {
        volumeModel_ = SSVolume_Model::constant;
        m_constMolarVolume = getFloat(*ss, "molarVolume", "toSI");
    } else if (model == "temperature_polynomial") {
        volumeModel_ = SSVolume_Model::tpoly;
        size_t num = getFloatArray(*ss, TCoeff_, true, "toSI", "volumeTemperaturePolynomial");
        if (num != 4) {
            throw CanteraError("PDSS_SSVol::constructPDSSXML",
                               " Didn't get 4 density polynomial numbers for species " + speciesNode.name());
        }
    } else if (model == "density_temperature_polynomial") {
        volumeModel_ = SSVolume_Model::density_tpoly;
        size_t num = getFloatArray(*ss, TCoeff_, true, "toSI", "densityTemperaturePolynomial");
        if (num != 4) {
            throw CanteraError("PDSS_SSVol::constructPDSSXML",
                               " Didn't get 4 density polynomial numbers for species " + speciesNode.name());
        }
    } else {
        throw CanteraError("PDSS_SSVol::constructPDSSXML",
                           "standardState model for species isn't constant_incompressible: " + speciesNode.name());
    }
}

void PDSS_SSVol::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,
                                   const std::string& inputFile, const std::string& id)
{
    warn_deprecated("PDSS_SSVol::constructPDSSFile",
                    "To be removed after Cantera 2.3.");
    if (inputFile.size() == 0) {
        throw CanteraError("PDSS_SSVol::initThermo",
                           "input file is null");
    }

    // The phase object automatically constructs an XML object. Use this object
    // to store information.
    XML_Node fxml;
    fxml.build(findInputFile(inputFile));
    XML_Node* fxml_phase = findXMLPhase(&fxml, id);
    if (!fxml_phase) {
        throw CanteraError("PDSS_SSVol::initThermo",
                           "ERROR: Can not find phase named " +
                           id + " in file named " + inputFile);
    }

    XML_Node& speciesList = fxml_phase->child("speciesArray");
    XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
                                         &fxml_phase->root());
    const XML_Node* s = speciesDB->findByAttr("name", tp->speciesName(spindex));
    constructPDSSXML(tp, spindex, *s, *fxml_phase, true);
}

void PDSS_SSVol::initThermoXML(const XML_Node& phaseNode, const std::string& id)
{
    PDSS::initThermoXML(phaseNode, id);
    m_minTemp = m_spthermo->minTemp(m_spindex);
    m_maxTemp = m_spthermo->maxTemp(m_spindex);
    m_p0 = m_spthermo->refPressure(m_spindex);
    m_mw = m_tp->molecularWeight(m_spindex);
}

void PDSS_SSVol::initThermo()
{
    PDSS::initThermo();
    m_p0 = m_tp->speciesThermo().refPressure(m_spindex);
    m_V0_ptr[m_spindex] = m_constMolarVolume;
    m_Vss_ptr[m_spindex] = m_constMolarVolume;
}

doublereal PDSS_SSVol::enthalpy_RT() const
{
    return m_hss_RT_ptr[m_spindex];
}

doublereal PDSS_SSVol::intEnergy_mole() const
{
    doublereal pV = m_pres * m_Vss_ptr[m_spindex];
    return m_h0_RT_ptr[m_spindex] * GasConstant * m_temp - pV;
}

doublereal PDSS_SSVol::entropy_R() const
{
    return m_sss_R_ptr[m_spindex];
}

doublereal PDSS_SSVol::gibbs_RT() const
{
    return m_gss_RT_ptr[m_spindex];
}

doublereal PDSS_SSVol::cp_R() const
{
    return m_cpss_R_ptr[m_spindex];
}

doublereal PDSS_SSVol::cv_mole() const
{
    return (cp_mole() - m_V0_ptr[m_spindex]);
}

doublereal PDSS_SSVol::molarVolume() const
{
    return m_Vss_ptr[m_spindex];
}

doublereal PDSS_SSVol::density() const
{
    return m_mw / m_Vss_ptr[m_spindex];
}

doublereal PDSS_SSVol::gibbs_RT_ref() const
{
    return m_g0_RT_ptr[m_spindex];
}

doublereal PDSS_SSVol::enthalpy_RT_ref() const
{
    return m_h0_RT_ptr[m_spindex];
}

doublereal PDSS_SSVol::entropy_R_ref() const
{
    return m_s0_R_ptr[m_spindex];
}

doublereal PDSS_SSVol::cp_R_ref() const
{
    return m_cp0_R_ptr[m_spindex];
}

doublereal PDSS_SSVol::molarVolume_ref() const
{
    return m_V0_ptr[m_spindex];
}

void PDSS_SSVol::calcMolarVolume() const
{
    if (volumeModel_ == SSVolume_Model::constant) {
        m_Vss_ptr[m_spindex] = m_constMolarVolume;
    } else if (volumeModel_ == SSVolume_Model::tpoly) {
        m_Vss_ptr[m_spindex] = TCoeff_[0] + m_temp * (TCoeff_[1] + m_temp * (TCoeff_[2] + m_temp * TCoeff_[3]));
        dVdT_ = TCoeff_[1] + 2.0 * m_temp * TCoeff_[2] + 3.0 * m_temp * m_temp * TCoeff_[3];
        d2VdT2_ = 2.0 * TCoeff_[2] + 6.0 * m_temp * TCoeff_[3];
    } else if (volumeModel_ == SSVolume_Model::density_tpoly) {
        doublereal dens = TCoeff_[0] + m_temp * (TCoeff_[1] + m_temp * (TCoeff_[2] + m_temp * TCoeff_[3]));
        m_Vss_ptr[m_spindex] = m_mw / dens;
        doublereal dens2 = dens * dens;
        doublereal ddensdT = TCoeff_[1] + 2.0 * m_temp * TCoeff_[2] + 3.0 * m_temp * m_temp * TCoeff_[3];
        doublereal d2densdT2 = 2.0 * TCoeff_[2] + 6.0 * m_temp * TCoeff_[3];
        dVdT_ = - m_mw / dens2 * ddensdT;
        d2VdT2_ = 2.0 * m_mw / (dens2 * dens) * ddensdT * ddensdT - m_mw / dens2 * d2densdT2;
    } else {
        throw CanteraError("PDSS_SSVol::calcMolarVolume", "unimplemented");
    }
}

void PDSS_SSVol::setPressure(doublereal p)
{
    m_pres = p;
    doublereal deltaP = m_pres - m_p0;
    if (fabs(deltaP) < 1.0E-10) {
        m_hss_RT_ptr[m_spindex] = m_h0_RT_ptr[m_spindex];
        m_sss_R_ptr[m_spindex] = m_s0_R_ptr[m_spindex];
        m_gss_RT_ptr[m_spindex] = m_hss_RT_ptr[m_spindex] - m_sss_R_ptr[m_spindex];
        m_cpss_R_ptr[m_spindex] = m_cp0_R_ptr[m_spindex];
    } else {
        doublereal del_pRT = deltaP / (GasConstant * m_temp);
        doublereal sV_term = - deltaP / GasConstant * dVdT_;
        m_hss_RT_ptr[m_spindex] = m_h0_RT_ptr[m_spindex] + sV_term + del_pRT * m_Vss_ptr[m_spindex];
        m_sss_R_ptr[m_spindex] = m_s0_R_ptr[m_spindex] + sV_term;
        m_gss_RT_ptr[m_spindex] = m_hss_RT_ptr[m_spindex] - m_sss_R_ptr[m_spindex];
        m_cpss_R_ptr[m_spindex] = m_cp0_R_ptr[m_spindex] - m_temp * deltaP * d2VdT2_;
    }
}

void PDSS_SSVol::setTemperature(doublereal temp)
{
    m_temp = temp;
    m_spthermo->update_one(m_spindex, temp, m_cp0_R_ptr, m_h0_RT_ptr, m_s0_R_ptr);
    calcMolarVolume();
    m_g0_RT_ptr[m_spindex] = m_h0_RT_ptr[m_spindex] - m_s0_R_ptr[m_spindex];
    doublereal deltaP = m_pres - m_p0;
    if (fabs(deltaP) < 1.0E-10) {
        m_hss_RT_ptr[m_spindex] = m_h0_RT_ptr[m_spindex];
        m_sss_R_ptr[m_spindex] = m_s0_R_ptr[m_spindex];
        m_gss_RT_ptr[m_spindex] = m_hss_RT_ptr[m_spindex] - m_sss_R_ptr[m_spindex];
        m_cpss_R_ptr[m_spindex] = m_cp0_R_ptr[m_spindex];
    } else {
        doublereal del_pRT = deltaP / (GasConstant * m_temp);
        doublereal sV_term = - deltaP / GasConstant * dVdT_;
        m_hss_RT_ptr[m_spindex] = m_h0_RT_ptr[m_spindex] + sV_term + del_pRT * m_Vss_ptr[m_spindex];
        m_sss_R_ptr[m_spindex] = m_s0_R_ptr[m_spindex] + sV_term;
        m_gss_RT_ptr[m_spindex] = m_hss_RT_ptr[m_spindex] - m_sss_R_ptr[m_spindex];
        m_cpss_R_ptr[m_spindex] = m_cp0_R_ptr[m_spindex] - m_temp * deltaP * d2VdT2_;
    }
}

void PDSS_SSVol::setState_TP(doublereal temp, doublereal pres)
{
    m_pres = pres;
    setTemperature(temp);
}

void PDSS_SSVol::setState_TR(doublereal temp, doublereal rho)
{
    doublereal rhoStored = m_mw / m_constMolarVolume;
    if (fabs(rhoStored - rho) / (rhoStored + rho) > 1.0E-4) {
        throw CanteraError("PDSS_SSVol::setState_TR",
                           "Inconsistent supplied rho");
    }
    setTemperature(temp);
}

doublereal PDSS_SSVol::satPressure(doublereal t)
{
    return 1.0E-200;
}

}