Added getPureGibbs function. It was missing.
Transfered most of the definitions to the .cpp file. In initThermo(), I did a setState_TP() in order to get the object onto a valid temperature point. -> eliminates some occurances of nan's.
This commit is contained in:
Harry Moffat
parent
325ee0765e
commit
7524d2fdc0
2 changed files with 495 additions and 414 deletions
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@ -1,6 +1,14 @@
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/**
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*
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* @file StoichSubstance.cpp
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* This file contains the class definitions for the StoichSubstance
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* ThermoPhase class.
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*/
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/*
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* $Date$
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* $Revision$
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*
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* Copyright 2001 California Institute of Technology
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*
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*/
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@ -88,56 +96,161 @@ namespace Cantera {
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StoichSubstance::~StoichSubstance() {
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}
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void StoichSubstance::initThermo() {
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m_kk = nSpecies();
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if (m_kk > 1) {
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throw CanteraError("initThermo",
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"stoichiometric substances may only contain one species.");
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}
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doublereal tmin = m_spthermo->minTemp();
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doublereal tmax = m_spthermo->maxTemp();
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if (tmin > 0.0) m_tmin = tmin;
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if (tmax > 0.0) m_tmax = tmax;
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m_p0 = refPressure();
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void StoichSubstance::initThermo() {
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m_kk = nSpecies();
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if (m_kk > 1) {
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throw CanteraError("initThermo",
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"stoichiometric substances may only contain one species.");
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}
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doublereal tmin = m_spthermo->minTemp();
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doublereal tmax = m_spthermo->maxTemp();
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if (tmin > 0.0) m_tmin = tmin;
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if (tmax > 0.0) m_tmax = tmax;
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m_p0 = refPressure();
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int leng = m_kk;
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m_h0_RT.resize(leng);
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m_cp0_R.resize(leng);
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m_s0_R.resize(leng);
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int leng = m_kk;
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m_h0_RT.resize(leng);
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m_cp0_R.resize(leng);
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m_s0_R.resize(leng);
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// Put the object on a valid temperature point.
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double tnow = 300.;
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if (tnow > tmin && tnow < tmax) {
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} else {
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tnow = 0.1 * (9 * tmin + tmax);
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}
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setState_TP(tnow, m_p0);
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}
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void StoichSubstance::_updateThermo() const {
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doublereal tnow = temperature();
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if (m_tlast != tnow) {
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m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0],
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&m_s0_R[0]);
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m_tlast = tnow;
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}
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void StoichSubstance::_updateThermo() const {
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doublereal tnow = temperature();
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if (m_tlast != tnow) {
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m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0],
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&m_s0_R[0]);
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m_tlast = tnow;
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}
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}
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void StoichSubstance::
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getUnitsStandardConc(double *uA, int k, int sizeUA) const {
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for (int i = 0; i < sizeUA; i++) {
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uA[i] = 0.0;
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}
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}
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doublereal StoichSubstance::pressure() const {
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return m_press;
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}
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void StoichSubstance::setParameters(int n, double * c) {
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double rho = c[0];
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setDensity(rho);
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}
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void StoichSubstance::setPressure(doublereal p) {
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m_press = p;
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}
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void StoichSubstance::getParameters(int &n, double * const c) const {
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double rho = density();
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c[0] = rho;
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}
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void StoichSubstance::getActivityConcentrations(doublereal* c) const {
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c[0] = 1.0;
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}
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void StoichSubstance::setParametersFromXML(const XML_Node& eosdata) {
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eosdata._require("model","StoichSubstance");
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doublereal rho = getFloat(eosdata, "density", "toSI");
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setDensity(rho);
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doublereal StoichSubstance::standardConcentration(int k) const {
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return 1.0;
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}
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doublereal StoichSubstance::logStandardConc(int k) const {
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return 0.0;
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}
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void StoichSubstance::
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getUnitsStandardConc(double *uA, int k, int sizeUA) const {
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for (int i = 0; i < sizeUA; i++) {
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uA[i] = 0.0;
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}
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}
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/*
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*
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*/
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void StoichSubstance::getElectrochemPotentials(doublereal* mu) const {
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getChemPotentials(mu);
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}
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void StoichSubstance::getPartialMolarEnthalpies(doublereal* hbar) const {
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hbar[0] = enthalpy_mole();
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}
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void StoichSubstance::getPartialMolarEntropies(doublereal* sbar) const {
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sbar[0] = entropy_mole();
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}
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void StoichSubstance::getPartialMolarVolumes(doublereal* vbar) const {
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vbar[0] = 1.0 / molarDensity();
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}
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/*
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*
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*/
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void StoichSubstance::getEnthalpy_RT(doublereal* hrt) const {
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hrt[0] = enthalpy_mole() / (GasConstant * temperature());
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}
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void StoichSubstance::getEntropy_R(doublereal* sr) const {
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sr[0] = entropy_mole() / GasConstant;
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}
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void StoichSubstance::getGibbs_RT(doublereal* grt) const {
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grt[0] = gibbs_mole() / (GasConstant * temperature());
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}
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void StoichSubstance::getPureGibbs(doublereal* gpure) const {
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gpure[0] = gibbs_mole();
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}
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void StoichSubstance::getCp_R(doublereal* cpr) const {
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cpr[0] = cp_mole() / GasConstant;
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}
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void StoichSubstance::getStandardVolumes(doublereal*vol) const {
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vol[0] = 1.0 / molarDensity();
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}
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/*
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*
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*/
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void StoichSubstance::getEnthalpy_RT_ref(doublereal *hrt) const {
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_updateThermo();
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hrt[0] = m_h0_RT[0];
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}
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void StoichSubstance::getGibbs_RT_ref(doublereal *grt) const {
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_updateThermo();
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grt[0] = m_h0_RT[0] - m_s0_R[0];
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}
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void StoichSubstance::getGibbs_ref(doublereal *g) const {
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getGibbs_RT_ref(g);
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g[0] *= GasConstant * temperature();
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}
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void StoichSubstance::getEntropy_R_ref(doublereal *er) const {
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_updateThermo();
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er[0] = m_s0_R[0];
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}
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/*
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*
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*/
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void StoichSubstance::setParameters(int n, double * c) {
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double rho = c[0];
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setDensity(rho);
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}
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void StoichSubstance::getParameters(int &n, double * const c) const {
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double rho = density();
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c[0] = rho;
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}
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void StoichSubstance::setParametersFromXML(const XML_Node& eosdata) {
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eosdata._require("model","StoichSubstance");
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doublereal rho = getFloat(eosdata, "density", "toSI");
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setDensity(rho);
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}
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}
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@ -6,7 +6,7 @@
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* ThermoPhase class.
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*/
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/* $Author$
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/*
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* $Date$
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* $Revision$
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*
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@ -24,428 +24,396 @@
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namespace Cantera {
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/**
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* @ingroup thermoprops
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*
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* Class StoichSubstance represents a stoichiometric (fixed composition)
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* incompressible substance.
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* \nosubgrouping
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/**
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* @ingroup thermoprops
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*
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* Class StoichSubstance represents a stoichiometric (fixed composition)
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* incompressible substance.
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* \nosubgrouping
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*
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*/
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class StoichSubstance : public ThermoPhase {
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public:
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//! Default empty constructor
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StoichSubstance();
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//! Copy Constructor
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/*!
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* Copy constructor for the object. Constructed
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* object will be a clone of this object, but will
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* also own all of its data.
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* This is a wrapper around the assignment operator
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*
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* @param right Object to be copied.
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*/
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class StoichSubstance : public ThermoPhase {
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StoichSubstance(const StoichSubstance &right);
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public:
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//! Asignment operator
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/*!
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* Assignment operator for the object. Constructed
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* object will be a clone of this object, but will
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* also own all of its data.
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*
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* @param right Object to be copied.
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*/
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StoichSubstance& operator=(const StoichSubstance &right);
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//! Default empty constructor
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StoichSubstance();
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//! Destructor
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virtual ~StoichSubstance();
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//! Copy Constructor
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/*!
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* Copy constructor for the object. Constructed
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* object will be a clone of this object, but will
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* also own all of its data.
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* This is a wrapper around the assignment operator
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*
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* @param right Object to be copied.
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*/
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StoichSubstance(const StoichSubstance &right);
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//! Duplicator from the %ThermoPhase parent class
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/*
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* Given a pointer to a %ThermoPhase object, this function will
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* duplicate the %ThermoPhase object and all underlying structures.
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* This is basically a wrapper around the copy constructor.
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*
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* @return returns a pointer to a %ThermoPhase
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*/
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ThermoPhase *duplMyselfAsThermoPhase() const;
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//! Asignment operator
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/*!
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* Assignment operator for the object. Constructed
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* object will be a clone of this object, but will
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* also own all of its data.
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*
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* @param right Object to be copied.
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*/
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StoichSubstance& operator=(const StoichSubstance &right);
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/**
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*
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* @name Utilities
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* @{
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*/
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//! Destructor
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virtual ~StoichSubstance();
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//! Duplicator from the %ThermoPhase parent class
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/*
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* Given a pointer to a %ThermoPhase object, this function will
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* duplicate the %ThermoPhase object and all underlying structures.
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* This is basically a wrapper around the copy constructor.
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*
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* @return returns a pointer to a %ThermoPhase
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*/
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ThermoPhase *duplMyselfAsThermoPhase() const;
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/**
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*
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* @name Utilities
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* @{
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*/
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/**
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* Equation of state flag. Returns the value cStoichSubstance,
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* defined in mix_defs.h.
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*/
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virtual int eosType() const { return cStoichSubstance; }
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/**
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* Equation of state flag. Returns the value cStoichSubstance,
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* defined in mix_defs.h.
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*/
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virtual int eosType() const { return cStoichSubstance; }
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/**
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* @}
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* @name Molar Thermodynamic Properties of the Solution ---------
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* @{
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*/
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/**
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* @}
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* @name Molar Thermodynamic Properties of the Solution ---------
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* @{
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*/
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/**
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* Molar enthalpy. Units: J/kmol. For an incompressible,
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* stoichiometric substance, the internal energy is
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* independent of pressure, and therefore the molar enthalpy
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* is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
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* molar specific volume is constant.
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*/
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virtual doublereal enthalpy_mole() const {
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double hh = intEnergy_mole() + m_press / molarDensity();
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return hh;
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}
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/**
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* Molar enthalpy. Units: J/kmol. For an incompressible,
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* stoichiometric substance, the internal energy is
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* independent of pressure, and therefore the molar enthalpy
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* is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
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* molar specific volume is constant.
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*/
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virtual doublereal enthalpy_mole() const {
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double hh = intEnergy_mole() + m_press / molarDensity();
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return hh;
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}
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/**
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* Molar internal energy. J/kmol. For an incompressible,
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* stoichiometric substance, the molar internal energy is
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* independent of pressure. Since the thermodynamic properties
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* are specified by giving the standard-state enthalpy, the
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* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
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* enthalpy to compute the molar internal energy.
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*/
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virtual doublereal intEnergy_mole() const {
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_updateThermo();
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return GasConstant * temperature() * m_h0_RT[0]
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- m_p0 / molarDensity();
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}
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/**
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* Molar internal energy. J/kmol. For an incompressible,
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* stoichiometric substance, the molar internal energy is
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* independent of pressure. Since the thermodynamic properties
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* are specified by giving the standard-state enthalpy, the
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* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
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* enthalpy to compute the molar internal energy.
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*/
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virtual doublereal intEnergy_mole() const {
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_updateThermo();
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return GasConstant * temperature() * m_h0_RT[0]
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- m_p0 / molarDensity();
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}
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/**
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* Molar entropy. Units: J/kmol/K. For an incompressible,
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* stoichiometric substance, the molar entropy depends only on
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* the temperature.
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*/
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virtual doublereal entropy_mole() const {
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_updateThermo();
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return GasConstant * m_s0_R[0];
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}
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/**
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* Molar entropy. Units: J/kmol/K. For an incompressible,
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* stoichiometric substance, the molar entropy depends only on
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* the temperature.
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*/
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virtual doublereal entropy_mole() const {
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_updateThermo();
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return GasConstant * m_s0_R[0];
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}
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/**
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* Molar gibbs Function. Units: J/kmol. This is determined
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* from the molar enthalpy and entropy functions.
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*/
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virtual doublereal gibbs_mole() const {
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return enthalpy_mole() - temperature() * entropy_mole();
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}
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/**
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* Molar gibbs Function. Units: J/kmol. This is determined
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* from the molar enthalpy and entropy functions.
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*/
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virtual doublereal gibbs_mole() const {
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return enthalpy_mole() - temperature() * entropy_mole();
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}
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/**
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* Molar heat capacity at constant pressure. Units: J/kmol/K.
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* For an incompressible substance, \f$ \hat c_p = \hat c_v\f$.
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*/
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virtual doublereal cp_mole() const {
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_updateThermo();
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return GasConstant * m_cp0_R[0];
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}
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/**
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* Molar heat capacity at constant pressure. Units: J/kmol/K.
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* For an incompressible substance, \f$ \hat c_p = \hat c_v\f$.
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*/
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virtual doublereal cp_mole() const {
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_updateThermo();
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return GasConstant * m_cp0_R[0];
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}
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/**
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* Molar heat capacity at constant volume. Units: J/kmol/K.
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* For an incompressible substance, \f$ \hat c_p = \hat c_v\f$.
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*/
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virtual doublereal cv_mole() const {
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return cp_mole();
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}
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/**
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* Molar heat capacity at constant volume. Units: J/kmol/K.
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* For an incompressible substance, \f$ \hat c_p = \hat c_v\f$.
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*/
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virtual doublereal cv_mole() const {
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return cp_mole();
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}
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//@}
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//@}
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/**
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* @name Mechanical Equation of State
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* @{
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*/
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/**
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* @name Mechanical Equation of State
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* @{
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*/
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//! Report the Pressure. Units: Pa.
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/*!
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* For an incompressible substance, the density is independent
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* of pressure. This method simply returns the storred
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* pressure value.
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*/
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virtual doublereal pressure() const {
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return m_press;
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}
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//! Report the Pressure. Units: Pa.
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/*!
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* For an incompressible substance, the density is independent
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* of pressure. This method simply returns the storred
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* pressure value.
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*/
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virtual doublereal pressure() const;
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//! Set the pressure at constant temperature. Units: Pa.
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/*!
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* For an incompressible substance, the density is
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* independent of pressure. Therefore, this method only
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* stores the specified pressure value. It does not
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* modify the density.
|
||||
*
|
||||
* @param p Pressure (units - Pa)
|
||||
*/
|
||||
virtual void setPressure(doublereal p) {
|
||||
m_press = p;
|
||||
}
|
||||
|
||||
//@}
|
||||
//! Set the pressure at constant temperature. Units: Pa.
|
||||
/*!
|
||||
* For an incompressible substance, the density is
|
||||
* independent of pressure. Therefore, this method only
|
||||
* stores the specified pressure value. It does not
|
||||
* modify the density.
|
||||
*
|
||||
* @param p Pressure (units - Pa)
|
||||
*/
|
||||
virtual void setPressure(doublereal p);
|
||||
|
||||
/**
|
||||
* @name Chemical Potentials and Activities
|
||||
*@{
|
||||
*/
|
||||
//@}
|
||||
|
||||
/**
|
||||
* This method returns the array of generalized
|
||||
* concentrations. For a stoichiometric substance, there is
|
||||
* only one species, and the generalized concentration is 1.0.
|
||||
*/
|
||||
virtual void getActivityConcentrations(doublereal* c) const {
|
||||
c[0] = 1.0;
|
||||
}
|
||||
/**
|
||||
* @name Chemical Potentials and Activities
|
||||
*@{
|
||||
*/
|
||||
|
||||
/**
|
||||
* The standard concentration. This is defined as the concentration
|
||||
* by which the generalized concentration is normalized to produce
|
||||
* the activity.
|
||||
*/
|
||||
virtual doublereal standardConcentration(int k=0) const {
|
||||
return 1.0;
|
||||
}
|
||||
/**
|
||||
* This method returns the array of generalized
|
||||
* concentrations. For a stoichiometric substance, there is
|
||||
* only one species, and the generalized concentration is 1.0.
|
||||
*/
|
||||
virtual void getActivityConcentrations(doublereal* c) const;
|
||||
|
||||
/**
|
||||
* Returns the natural logarithm of the standard
|
||||
* concentration of the kth species
|
||||
*/
|
||||
virtual doublereal logStandardConc(int k=0) const {
|
||||
return 0.0;
|
||||
}
|
||||
/**
|
||||
* The standard concentration. This is defined as the concentration
|
||||
* by which the generalized concentration is normalized to produce
|
||||
* the activity.
|
||||
*/
|
||||
virtual doublereal standardConcentration(int k=0) const;
|
||||
|
||||
/**
|
||||
* Get the array of chemical potentials at unit activity
|
||||
* \f$ \mu^0_k \f$.
|
||||
*
|
||||
* For a stoichiometric substance, there is no activity term in
|
||||
* the chemical potential expression, and therefore the
|
||||
* standard chemical potential and the chemical potential
|
||||
* are both equal to the molar Gibbs function.
|
||||
*/
|
||||
virtual void getStandardChemPotentials(doublereal* mu0) const {
|
||||
mu0[0] = gibbs_mole();
|
||||
}
|
||||
/**
|
||||
* Returns the natural logarithm of the standard
|
||||
* concentration of the kth species
|
||||
*/
|
||||
virtual doublereal logStandardConc(int k=0) const;
|
||||
|
||||
/**
|
||||
* Returns the units of the standard and generalized
|
||||
* concentrations Note they have the same units, as their
|
||||
* ratio is defined to be equal to the activity of the kth
|
||||
* species in the solution, which is unitless.
|
||||
*
|
||||
* This routine is used in print out applications where the
|
||||
* units are needed. Usually, MKS units are assumed throughout
|
||||
* the program and in the XML input files.
|
||||
*
|
||||
* uA[0] = kmol units - default = 0
|
||||
* uA[1] = m units - default = 0
|
||||
* uA[2] = kg units - default = 0;
|
||||
* uA[3] = Pa(pressure) units - default = 0;
|
||||
* uA[4] = Temperature units - default = 0;
|
||||
* uA[5] = time units - default = 0
|
||||
*/
|
||||
virtual void getUnitsStandardConc(double *uA, int k = 0,
|
||||
int sizeUA = 6) const;
|
||||
/**
|
||||
* Get the array of chemical potentials at unit activity
|
||||
* \f$ \mu^0_k \f$.
|
||||
*
|
||||
* For a stoichiometric substance, there is no activity term in
|
||||
* the chemical potential expression, and therefore the
|
||||
* standard chemical potential and the chemical potential
|
||||
* are both equal to the molar Gibbs function.
|
||||
*/
|
||||
virtual void getStandardChemPotentials(doublereal* mu0) const {
|
||||
mu0[0] = gibbs_mole();
|
||||
}
|
||||
|
||||
/**
|
||||
* Returns the units of the standard and generalized
|
||||
* concentrations Note they have the same units, as their
|
||||
* ratio is defined to be equal to the activity of the kth
|
||||
* species in the solution, which is unitless.
|
||||
*
|
||||
* This routine is used in print out applications where the
|
||||
* units are needed. Usually, MKS units are assumed throughout
|
||||
* the program and in the XML input files.
|
||||
*
|
||||
* uA[0] = kmol units - default = 0
|
||||
* uA[1] = m units - default = 0
|
||||
* uA[2] = kg units - default = 0;
|
||||
* uA[3] = Pa(pressure) units - default = 0;
|
||||
* uA[4] = Temperature units - default = 0;
|
||||
* uA[5] = time units - default = 0
|
||||
*/
|
||||
virtual void getUnitsStandardConc(double *uA, int k = 0,
|
||||
int sizeUA = 6) const;
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Partial Molar Properties of the Solution ----------------------------------
|
||||
//@{
|
||||
//@}
|
||||
/// @name Partial Molar Properties of the Solution ----------------------------------
|
||||
//@{
|
||||
|
||||
|
||||
/**
|
||||
* Get the array of non-dimensional chemical potentials
|
||||
* \f$ \mu_k / \hat R T \f$.
|
||||
*/
|
||||
virtual void getChemPotentials_RT(doublereal* mu) const {
|
||||
mu[0] = gibbs_mole() / (GasConstant * temperature());
|
||||
}
|
||||
/**
|
||||
* Get the array of non-dimensional chemical potentials
|
||||
* \f$ \mu_k / \hat R T \f$.
|
||||
*/
|
||||
virtual void getChemPotentials_RT(doublereal* mu) const {
|
||||
mu[0] = gibbs_mole() / (GasConstant * temperature());
|
||||
}
|
||||
|
||||
/**
|
||||
* For a stoichiometric substance, there is only one species.
|
||||
* This method returns the molar gibbs function in the
|
||||
* first element of array \c mu.
|
||||
*/
|
||||
virtual void getChemPotentials(doublereal* mu) const {
|
||||
mu[0] = gibbs_mole();
|
||||
}
|
||||
/**
|
||||
* For a stoichiometric substance, there is only one species.
|
||||
* This method returns the molar gibbs function in the
|
||||
* first element of array \c mu.
|
||||
*/
|
||||
virtual void getChemPotentials(doublereal* mu) const {
|
||||
mu[0] = gibbs_mole();
|
||||
}
|
||||
|
||||
/**
|
||||
* Get the species electrochemical potentials. Units: J/kmol.
|
||||
* This method adds a term \f$ Fz_k \phi_k \f$ to the
|
||||
* to each chemical potential.
|
||||
*/
|
||||
void getElectrochemPotentials(doublereal* mu) const {
|
||||
getChemPotentials(mu);
|
||||
}
|
||||
/**
|
||||
* Get the species electrochemical potentials. Units: J/kmol.
|
||||
* This method adds a term \f$ Fz_k \phi_k \f$ to the
|
||||
* to each chemical potential.
|
||||
*/
|
||||
void getElectrochemPotentials(doublereal* mu) const;
|
||||
|
||||
/**
|
||||
* Returns an array of partial molar enthalpies for the species
|
||||
* in the mixture.
|
||||
* Units (J/kmol)
|
||||
*/
|
||||
virtual void getPartialMolarEnthalpies(doublereal* hbar) const {
|
||||
hbar[0] = enthalpy_mole();
|
||||
}
|
||||
/**
|
||||
* Returns an array of partial molar enthalpies for the species
|
||||
* in the mixture.
|
||||
* Units (J/kmol)
|
||||
*/
|
||||
virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
|
||||
|
||||
/**
|
||||
* Returns an array of partial molar entropies of the species in the
|
||||
* solution. Units: J/kmol/K.
|
||||
*/
|
||||
virtual void getPartialMolarEntropies(doublereal* sbar) const {
|
||||
sbar[0] = entropy_mole();
|
||||
}
|
||||
/**
|
||||
* Returns an array of partial molar entropies of the species in the
|
||||
* solution. Units: J/kmol/K.
|
||||
*/
|
||||
virtual void getPartialMolarEntropies(doublereal* sbar) const;
|
||||
|
||||
/**
|
||||
* returns an array of partial molar volumes of the species
|
||||
* in the solution. Units: m^3 kmol-1.
|
||||
*/
|
||||
virtual void getPartialMolarVolumes(doublereal* vbar) const {
|
||||
vbar[0] = 1.0 / molarDensity();
|
||||
}
|
||||
/**
|
||||
* returns an array of partial molar volumes of the species
|
||||
* in the solution. Units: m^3 kmol-1.
|
||||
*/
|
||||
virtual void getPartialMolarVolumes(doublereal* vbar) const;
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species in the Solution -------------------------------------
|
||||
//@{
|
||||
/**
|
||||
* Get the nondimensional Enthalpy functions for the species
|
||||
* at their standard states at the current
|
||||
* <I>T</I> and <I>P</I> of the solution.
|
||||
*/
|
||||
virtual void getEnthalpy_RT(doublereal* hrt) const;
|
||||
|
||||
/**
|
||||
* Get the array of nondimensional Enthalpy functions for the
|
||||
* standard state species
|
||||
* at the current <I>T</I> and <I>P</I> of the solution.
|
||||
*/
|
||||
virtual void getEntropy_R(doublereal* sr) const;
|
||||
|
||||
/**
|
||||
* Get the nondimensional Gibbs functions for the species
|
||||
* at their standard states of solution at the current T and P
|
||||
* of the solution.
|
||||
*/
|
||||
virtual void getGibbs_RT(doublereal* grt) const;
|
||||
|
||||
//! Get the Gibbs functions for the standard
|
||||
//! state of the species at the current <I>T</I> and <I>P</I> of the solution
|
||||
/*!
|
||||
* Units are Joules/kmol
|
||||
* @param gpure Output vector of standard state gibbs free energies
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getPureGibbs(doublereal* gpure) const;
|
||||
|
||||
/**
|
||||
* Get the nondimensional Heat Capacities at constant
|
||||
* pressure for the standard state of the species
|
||||
* at the current T and P.
|
||||
*/
|
||||
virtual void getCp_R(doublereal* cpr) const;
|
||||
|
||||
/**
|
||||
* Get the standard volumes for the standard state of the species
|
||||
* at the current T and P
|
||||
*/
|
||||
virtual void getStandardVolumes(doublereal*vol) const;
|
||||
|
||||
//@}
|
||||
/// @name Thermodynamic Values for the Species Reference States --------------------
|
||||
//@{
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
* This function fills in its one entry in hrt[] by calling
|
||||
* the underlying species thermo function for the
|
||||
* dimensionless enthalpy.
|
||||
*/
|
||||
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
* This function fills in its one entry in hrt[] by calling
|
||||
* the underlying species thermo function for the
|
||||
* dimensionless gibbs free energy, calculated from the
|
||||
* dimensionless enthalpy and entropy.
|
||||
*/
|
||||
virtual void getGibbs_RT_ref(doublereal *grt) const;
|
||||
|
||||
/**
|
||||
* Returns the vector of the
|
||||
* gibbs function of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
* units = J/kmol
|
||||
*
|
||||
* This function fills in its one entry in g[] by calling
|
||||
* the underlying species thermo functions for the
|
||||
* gibbs free energy, calculated from enthalpy and the
|
||||
* entropy, and the multiplying by RT.
|
||||
*/
|
||||
virtual void getGibbs_ref(doublereal *g) const;
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* entropies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
* This function fills in its one entry in hrt[] by calling
|
||||
* the underlying species thermo function for the
|
||||
* dimensionless entropy.
|
||||
*/
|
||||
virtual void getEntropy_R_ref(doublereal *er) const;
|
||||
|
||||
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species in the Solution -------------------------------------
|
||||
//@{
|
||||
/**
|
||||
* Get the nondimensional Enthalpy functions for the species
|
||||
* at their standard states at the current
|
||||
* <I>T</I> and <I>P</I> of the solution.
|
||||
*/
|
||||
virtual void getEnthalpy_RT(doublereal* hrt) const {
|
||||
hrt[0] = enthalpy_mole() / (GasConstant * temperature());
|
||||
}
|
||||
virtual void initThermo();
|
||||
|
||||
virtual void setParameters(int n, double *c);
|
||||
|
||||
/**
|
||||
* Get the array of nondimensional Enthalpy functions for the
|
||||
* standard state species
|
||||
* at the current <I>T</I> and <I>P</I> of the solution.
|
||||
*/
|
||||
virtual void getEntropy_R(doublereal* sr) const {
|
||||
sr[0] = entropy_mole() / GasConstant;
|
||||
}
|
||||
virtual void getParameters(int &n, double * const c) const;
|
||||
|
||||
/**
|
||||
* Get the nondimensional Gibbs functions for the species
|
||||
* at their standard states of solution at the current T and P
|
||||
* of the solution.
|
||||
*/
|
||||
virtual void getGibbs_RT(doublereal* grt) const {
|
||||
grt[0] = gibbs_mole() / (GasConstant * temperature());
|
||||
}
|
||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
||||
|
||||
/**
|
||||
* Get the nondimensional Heat Capacities at constant
|
||||
* pressure for the standard state of the species
|
||||
* at the current T and P.
|
||||
*/
|
||||
virtual void getCp_R(doublereal* cpr) const {
|
||||
cpr[0] = cp_mole() / GasConstant;
|
||||
}
|
||||
protected:
|
||||
|
||||
/**
|
||||
* Get the standard volumes for the standard state of the species
|
||||
* at the current T and P
|
||||
*/
|
||||
virtual void getStandardVolumes(doublereal*vol) const {
|
||||
vol[0] = 1.0 / molarDensity();
|
||||
}
|
||||
int m_kk;
|
||||
doublereal m_tmin, m_tmax, m_press, m_p0;
|
||||
|
||||
//@}
|
||||
/// @name Thermodynamic Values for the Species Reference States --------------------
|
||||
//@{
|
||||
mutable doublereal m_tlast;
|
||||
mutable array_fp m_h0_RT;
|
||||
mutable array_fp m_cp0_R;
|
||||
mutable array_fp m_s0_R;
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
* This function fills in its one entry in hrt[] by calling
|
||||
* the underlying species thermo function for the
|
||||
* dimensionless enthalpy.
|
||||
*/
|
||||
virtual void getEnthalpy_RT_ref(doublereal *hrt) const {
|
||||
_updateThermo();
|
||||
hrt[0] = m_h0_RT[0];
|
||||
}
|
||||
private:
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
* This function fills in its one entry in hrt[] by calling
|
||||
* the underlying species thermo function for the
|
||||
* dimensionless gibbs free energy, calculated from the
|
||||
* dimensionless enthalpy and entropy.
|
||||
*/
|
||||
virtual void getGibbs_RT_ref(doublereal *grt) const {
|
||||
_updateThermo();
|
||||
grt[0] = m_h0_RT[0] - m_s0_R[0];
|
||||
}
|
||||
|
||||
/**
|
||||
* Returns the vector of the
|
||||
* gibbs function of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
* units = J/kmol
|
||||
*
|
||||
* This function fills in its one entry in g[] by calling
|
||||
* the underlying species thermo functions for the
|
||||
* gibbs free energy, calculated from enthalpy and the
|
||||
* entropy, and the multiplying by RT.
|
||||
*/
|
||||
virtual void getGibbs_ref(doublereal *g) const {
|
||||
getGibbs_RT_ref(g);
|
||||
g[0] *= GasConstant * temperature();
|
||||
}
|
||||
|
||||
/**
|
||||
* Returns the vector of nondimensional
|
||||
* entropies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
* This function fills in its one entry in hrt[] by calling
|
||||
* the underlying species thermo function for the
|
||||
* dimensionless entropy.
|
||||
*/
|
||||
virtual void getEntropy_R_ref(doublereal *er) const {
|
||||
_updateThermo();
|
||||
er[0] = m_s0_R[0];
|
||||
}
|
||||
|
||||
|
||||
virtual void initThermo();
|
||||
|
||||
virtual void setParameters(int n, double *c);
|
||||
|
||||
virtual void getParameters(int &n, double * const c) const;
|
||||
|
||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
||||
|
||||
protected:
|
||||
|
||||
int m_kk;
|
||||
doublereal m_tmin, m_tmax, m_press, m_p0;
|
||||
|
||||
mutable doublereal m_tlast;
|
||||
mutable array_fp m_h0_RT;
|
||||
mutable array_fp m_cp0_R;
|
||||
mutable array_fp m_s0_R;
|
||||
|
||||
private:
|
||||
|
||||
void _updateThermo() const;
|
||||
};
|
||||
void _updateThermo() const;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue