PDSS_IonsFromNeutral.cpp

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/**
 * @file PDSS_IonsFromNeutral.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 https://cantera.org/license.txt for license and copyright information.
 
#include "cantera/thermo/PDSS_IonsFromNeutral.h"
#include "cantera/thermo/IonsFromNeutralVPSSTP.h"
#include "cantera/base/stringUtils.h"
#include "cantera/base/ctml.h"
 
using namespace std;
 
namespace Cantera
{
 
PDSS_IonsFromNeutral::PDSS_IonsFromNeutral()
    : neutralMoleculePhase_(0)
    , numMult_(0)
    , add2RTln2_(true)
{
}
 
void PDSS_IonsFromNeutral::setParent(VPStandardStateTP* phase, size_t k)
{
    neutralMoleculePhase_ = dynamic_cast<IonsFromNeutralVPSSTP&>(*phase).getNeutralMoleculePhase();
}
 
void PDSS_IonsFromNeutral::setNeutralSpeciesMultiplier(const std::string& species, double mult)
{
    neutralSpeciesMultipliers_[species] = mult;
    numMult_++;
}
 
void PDSS_IonsFromNeutral::setSpecialSpecies(bool special) {
    add2RTln2_ = !special;
}
 
void PDSS_IonsFromNeutral::setParametersFromXML(const XML_Node& speciesNode)
{
    PDSS::setParametersFromXML(speciesNode);
    const XML_Node* tn = speciesNode.findByName("thermo");
    if (!tn) {
        throw CanteraError("PDSS_IonsFromNeutral::setParametersFromXML",
                           "no 'thermo' Node for species '{}'", speciesNode.name());
    }
    if (!caseInsensitiveEquals(tn->attrib("model"), "ionfromneutral")) {
        throw CanteraError("PDSS_IonsFromNeutral::setParametersFromXML",
                           "thermo model for species '{}' isn't 'IonsFromNeutral'",
                           speciesNode.name());
    }
    const XML_Node* nsm = tn->findByName("neutralSpeciesMultipliers");
    if (!nsm) {
        throw CanteraError("PDSS_IonsFromNeutral::setParametersFromXML",
                           "no 'Thermo::neutralSpeciesMultipliers' Node for species '{}'",
                           speciesNode.name());
    }
 
    for (auto& species_mult : parseCompString(nsm->value())) {
        setNeutralSpeciesMultiplier(species_mult.first, species_mult.second);
    }
 
    if (tn->findByName("specialSpecies")) {
        setSpecialSpecies();
    }
}
 
void PDSS_IonsFromNeutral::initThermo()
{
    PDSS::initThermo();
    if (m_input.getBool("special-species", false)) {
        setSpecialSpecies();
    }
    if (m_input.hasKey("multipliers")) {
        for (const auto& item : m_input["multipliers"].asMap<double>()) {
            setNeutralSpeciesMultiplier(item.first, item.second);
        }
    }
 
    m_p0 = neutralMoleculePhase_->refPressure();
    m_minTemp = neutralMoleculePhase_->minTemp();
    m_maxTemp = neutralMoleculePhase_->maxTemp();
    tmpNM.resize(neutralMoleculePhase_->nSpecies());
    for (auto multiplier : neutralSpeciesMultipliers_) {
        idNeutralMoleculeVec.push_back( neutralMoleculePhase_->speciesIndex(multiplier.first));
        factorVec.push_back(multiplier.second);
    }
}
 
doublereal PDSS_IonsFromNeutral::enthalpy_RT() const
{
    neutralMoleculePhase_->getEnthalpy_RT(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::intEnergy_mole() const
{
    return (m_h0_RT - 1.0) * GasConstant * m_temp;
}
 
doublereal PDSS_IonsFromNeutral::entropy_R() const
{
    neutralMoleculePhase_->getEntropy_R(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    if (add2RTln2_) {
        val -= 2.0 * log(2.0);
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::gibbs_RT() const
{
    neutralMoleculePhase_->getGibbs_RT(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    if (add2RTln2_) {
        val += 2.0 * log(2.0);
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::cp_R() const
{
    neutralMoleculePhase_->getCp_R(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::molarVolume() const
{
    neutralMoleculePhase_->getStandardVolumes(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::density() const
{
    return (m_pres * m_mw / (GasConstant * m_temp));
}
 
doublereal PDSS_IonsFromNeutral::gibbs_RT_ref() const
{
    neutralMoleculePhase_->getGibbs_RT_ref(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    if (add2RTln2_) {
        val += 2.0 * log(2.0);
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::enthalpy_RT_ref() const
{
    neutralMoleculePhase_->getEnthalpy_RT_ref(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::entropy_R_ref() const
{
    neutralMoleculePhase_->getEntropy_R_ref(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    if (add2RTln2_) {
        val -= 2.0 * log(2.0);
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::cp_R_ref() const
{
    neutralMoleculePhase_->getCp_R_ref(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    return val;
}
 
doublereal PDSS_IonsFromNeutral::molarVolume_ref() const
{
    neutralMoleculePhase_->getStandardVolumes_ref(tmpNM.data());
    doublereal val = 0.0;
    for (size_t i = 0; i < numMult_; i++) {
        size_t jNeut = idNeutralMoleculeVec[i];
        val += factorVec[i] * tmpNM[jNeut];
    }
    return val;
}
 
void PDSS_IonsFromNeutral::setState_TP(doublereal temp, doublereal pres)
{
    neutralMoleculePhase_->setState_TP(temp, pres);
    m_pres = pres;
    m_temp = temp;
}
 
}