Interrum update for standing up HKFT standard state
Gibbs free energies are working and checked against excel spread sheet!
This commit is contained in:
Harry Moffat
parent
2d9abce4a1
commit
34bae00f15
13 changed files with 1084 additions and 1997 deletions
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/*
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* $Id$
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*/
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#include "ct_defs.h"
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#include "xml.h"
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#include "ctml.h"
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#include "HKFT_PDSS.h"
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#include "WaterPDSS.h"
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#include "WaterProps.h"
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#include "ThermoPhase.h"
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using namespace std;
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namespace Cantera {
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/**
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* Basic list of constructors and duplicators
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*/
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HKFT_PDSS::HKFT_PDSS(ThermoPhase *tp, int spindex) :
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PDSS(tp, spindex)
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{
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}
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HKFT_PDSS::HKFT_PDSS(ThermoPhase *tp, int spindex, std::string inputFile, std::string id) :
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PDSS(tp, spindex, inputFile, id)
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{
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}
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HKFT_PDSS::HKFT_PDSS(ThermoPhase *tp, int spindex, XML_Node& phaseRoot, std::string id) :
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PDSS(tp, spindex, phaseRoot, id)
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{
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}
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HKFT_PDSS::HKFT_PDSS(const HKFT_PDSS &b) :
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PDSS(b)
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{
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/*
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* Use the assignment operator to do the brunt
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* of the work for the copy construtor.
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*/
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*this = b;
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}
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/**
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* Assignment operator
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*/
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HKFT_PDSS& HKFT_PDSS::operator=(const HKFT_PDSS&b) {
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if (&b == this) return *this;
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m_tp = b.m_tp;
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m_spindex = b.m_spindex;
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m_temp = b.m_temp;
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m_dens = b.m_dens;
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m_mw = b.m_mw;
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return *this;
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}
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/**
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* Destructor for the HKFT_PDSS class
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*/
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HKFT_PDSS::~HKFT_PDSS() {
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}
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void HKFT_PDSS::constructHKFT_PDSS(ThermoPhase *tp, int spindex) {
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initThermo();
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}
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/**
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* constructHKFT_PDSSXML:
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*
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* Initialization of a Debye-Huckel phase using an
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* xml file.
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*
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* This routine is a precursor to initThermo(XML_Node*)
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* routine, which does most of the work.
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*
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* @param infile XML file containing the description of the
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* phase
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*
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* @param id Optional parameter identifying the name of the
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* phase. If none is given, the first XML
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* phase element will be used.
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*/
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void HKFT_PDSS::constructHKFT_PDSSXML(ThermoPhase *tp, int spindex,
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XML_Node& phaseNode, std::string id) {
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initThermo();
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}
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/**
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* constructHKFT_PDSSFile():
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*
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* Initialization of a Debye-Huckel phase using an
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* xml file.
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*
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* This routine is a precursor to initThermo(XML_Node*)
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* routine, which does most of the work.
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*
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* @param infile XML file containing the description of the
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* phase
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*
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* @param id Optional parameter identifying the name of the
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* phase. If none is given, the first XML
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* phase element will be used.
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*/
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void HKFT_PDSS::constructHKFT_PDSSFile(ThermoPhase *tp, int spindex,
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std::string inputFile, std::string id) {
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if (inputFile.size() == 0) {
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throw CanteraError("WaterTp::initThermo",
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"input file is null");
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}
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string path = findInputFile(inputFile);
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ifstream fin(path.c_str());
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if (!fin) {
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throw CanteraError("HKFT_PDSS::initThermo","could not open "
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+path+" for reading.");
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}
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/*
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* The phase object automatically constructs an XML object.
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* Use this object to store information.
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*/
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XML_Node *fxml = new XML_Node();
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fxml->build(fin);
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XML_Node *fxml_phase = findXMLPhase(fxml, id);
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if (!fxml_phase) {
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throw CanteraError("HKFT_PDSS::initThermo",
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"ERROR: Can not find phase named " +
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id + " in file named " + inputFile);
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}
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constructHKFT_PDSSXML(tp, spindex, *fxml_phase, id);
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delete fxml;
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}
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void HKFT_PDSS::
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initThermoXML(XML_Node& phaseNode, std::string id) {
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initThermo();
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}
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void HKFT_PDSS::initThermo() {
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/*
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* Section to initialize m_Z_pr_tr and m_Y_pr_tr
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*/
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double temp = 273.15 + 25.;
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double pres = OneAtm;
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double relepsilon = m_wprops->relEpsilon(temp, pres, 0);
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m_Z_pr_tr = -1.0 / relepsilon;
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//double m_Z_pr_tr = -0.0127803;
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//printf("m_Z_pr_tr = %20.10g\n", m_Z_pr_tr );
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double drelepsilondT = m_wprops->relEpsilon(temp, pres, 1);
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//double m_Y_pr_tr = -5.799E-5;
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m_Y_pr_tr = drelepsilondT / (relepsilon * relepsilon);
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//printf("m_Y_pr_tr = %20.10g\n", m_Y_pr_tr );
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}
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void HKFT_PDSS::
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setParametersFromXML(const XML_Node& eosdata) {
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}
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/**
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* Return the molar enthalpy in units of J kmol-1
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*/
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doublereal HKFT_PDSS::
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enthalpy_mole() const {
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throw CanteraError("HKFT_PDSS::enthalpy_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the internal energy in mks units of
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* J kmol-1
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*/
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doublereal HKFT_PDSS::
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intEnergy_mole() const {
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throw CanteraError("HKFT_PDSS::enthalpy_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the entropy in mks units of
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* J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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entropy_mole() const {
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throw CanteraError("HKFT_PDSS::entropy_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the Gibbs free energy in mks units of
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* J kmol-1 K-1.
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*/
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doublereal HKFT_PDSS::gibbs_mole() const {
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double val = deltaG();
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return (m_Mu0_tr_pr + val);
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}
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/**
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* Calculate the constant pressure heat capacity
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* in mks units of J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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cp_mole() const {
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throw CanteraError("HKFT_PDSS::cp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the constant volume heat capacity
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* in mks units of J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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cv_mole() const {
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throw CanteraError("HKFT_PDSS::cv_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Return the difference in enthalpy between current p
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* and ref p0, in mks units of
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* in units of J kmol-1
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*/
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doublereal HKFT_PDSS::
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enthalpyDelp_mole() const {
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throw CanteraError("HKFT_PDSS::enthalpy_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate difference in the internal energy between current p
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* and ref p0, in mks units of
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* J kmol-1
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*/
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doublereal HKFT_PDSS::
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intEnergyDelp_mole() const {
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throw CanteraError("HKFT_PDSS::enthalpyDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Return the difference in entropy between current p
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* and ref p0, in mks units of
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* J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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entropyDelp_mole() const {
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throw CanteraError("HKFT_PDSS::entropyDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the difference in Gibbs free energy between current p and
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* the ref p0, in mks units of
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* J kmol-1 K-1.
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*/
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doublereal HKFT_PDSS::
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gibbsDelp_mole() const {
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throw CanteraError("HKFT_PDSS::gibbsDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the difference in the constant pressure heat capacity
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* between the current p and the ref p0,
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* in mks units of J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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cpDelp_mole() const {
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throw CanteraError("HKFT_PDSS::cpDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the difference in constant volume heat capacity
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* between the current p and the ref p0
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* in mks units of J kmol-1 K-1
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*/
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doublereal HKFT_PDSS::
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cvDelp_mole() const {
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throw CanteraError("HKFT_PDSS::cvDelp_mole()", "unimplemented");
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return (0.0);
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}
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/**
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* Calculate the pressure (Pascals), given the temperature and density
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* Temperature: kelvin
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* rho: density in kg m-3
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*/
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doublereal HKFT_PDSS::
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pressure() const {
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throw CanteraError("HKFT_PDSS::pressure()", "unimplemented");
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return (0.0);
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}
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void HKFT_PDSS::
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setPressure(doublereal p) {
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throw CanteraError("HKFT_PDSS::pressure()", "unimplemented");
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}
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/// critical temperature
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doublereal HKFT_PDSS::critTemperature() const {
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throw CanteraError("HKFT_PDSS::critTemperature()", "unimplemented");
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return (0.0);
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}
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/// critical pressure
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doublereal HKFT_PDSS::critPressure() const {
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throw CanteraError("HKFT_PDSS::critPressure()", "unimplemented");
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return (0.0);
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}
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/// critical density
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doublereal HKFT_PDSS::critDensity() const {
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throw CanteraError("HKFT_PDSS::critDensity()", "unimplemented");
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return (0.0);
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}
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void HKFT_PDSS::setDensity(double dens) {
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m_dens = dens;
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}
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double HKFT_PDSS::density() const {
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return m_dens;
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}
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double HKFT_PDSS::temperature() const {
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return m_temp;
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}
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void HKFT_PDSS::setTemperature(double temp) {
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m_temp = temp;
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}
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doublereal HKFT_PDSS::molecularWeight() const {
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return m_mw;
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}
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void HKFT_PDSS::setMolecularWeight(double mw) {
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m_mw = mw;
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}
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void HKFT_PDSS::setState_TP(double temp, double pres) {
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throw CanteraError("HKFT_PDSS::setState_TP()", "unimplemented");
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}
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/// saturation pressure
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doublereal HKFT_PDSS::satPressure(doublereal t){
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throw CanteraError("HKFT_PDSS::satPressure()", "unimplemented");
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return (0.0);
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}
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double HKFT_PDSS::deltaG() const {
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double pbar = m_pres * 1.0E-5;
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double m_presR_bar = OneAtm * 1.0E-5;
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double sterm = - m_Entrop_tr_pr * (m_temp - 298.15);
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double c1term = -m_c1 * (m_temp * log(m_temp/298.15) - (m_temp - 298.15));
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double a1term = m_a1 * (pbar - m_presR_bar);
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double a2term = m_a2 * log((2600. + pbar)/(2600. + m_presR_bar));
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double c2term = -m_c2 * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) ) * (228. - m_temp)/228.
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- m_temp / (228.*228.) * log( (298.15*(m_temp-228.)) / (m_temp*(298.15-228.)) ));
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double a3term = m_a3 / (m_temp - 228.) * (pbar - m_presR_bar);
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double a4term = m_a4 / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
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double nu = 166027;
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double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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double gval = gstar(m_temp, m_pres, 0);
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double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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double relepsilon = m_wprops->relEpsilon(m_temp, m_pres, 0);
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double Z = -1.0 / relepsilon;
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double wterm = - omega_j * (Z + 1.0);
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double wrterm = m_omega_pr_tr * (m_Z_pr_tr + 1.0);
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|
|
||||||
double yterm = m_omega_pr_tr * m_Y_pr_tr * (m_temp - 298.15);
|
|
||||||
|
|
||||||
double deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;
|
|
||||||
|
|
||||||
// Convert to Joules / kmol
|
|
||||||
double deltaG = deltaG_calgmol * 1.0E3 * 4.184;
|
|
||||||
return deltaG;
|
|
||||||
}
|
|
||||||
|
|
||||||
double HKFT_PDSS::electrostatic_radii_calc() {
|
|
||||||
return 0.0;
|
|
||||||
}
|
|
||||||
|
|
||||||
//! Internal formula for the calculation of a_g()
|
|
||||||
/*
|
|
||||||
* The output of this is in units of Angstroms
|
|
||||||
*/
|
|
||||||
double HKFT_PDSS::ag(const double temp, const int ifunc) const {
|
|
||||||
static double ag_coeff[3] = { -2.037662, 5.747000E-3, -6.557892E-6};
|
|
||||||
if (ifunc == 0) {
|
|
||||||
double t2 = temp * temp;
|
|
||||||
double val = ag_coeff[0] + ag_coeff[1] * temp + ag_coeff[2] * t2;
|
|
||||||
return val;
|
|
||||||
} else if (ifunc == 1) {
|
|
||||||
return ag_coeff[1] + ag_coeff[2] * 2.0 * temp;
|
|
||||||
}
|
|
||||||
if (ifunc != 2) {
|
|
||||||
return 0.0;
|
|
||||||
}
|
|
||||||
return ag_coeff[2] * 2.0;;
|
|
||||||
}
|
|
||||||
|
|
||||||
//! Internal formula for the calculation of b_g()
|
|
||||||
/*
|
|
||||||
* the output of this is unitless
|
|
||||||
*/
|
|
||||||
double HKFT_PDSS::bg(const double temp, const int ifunc) const {
|
|
||||||
static double bg_coeff[3] = { 6.107361, -1.074377E-2, 1.268348E-5};
|
|
||||||
if (ifunc == 0) {
|
|
||||||
double t2 = temp * temp;
|
|
||||||
double val = bg_coeff[0] + bg_coeff[1] * temp + bg_coeff[2] * t2;
|
|
||||||
return val;
|
|
||||||
} else if (ifunc == 1) {
|
|
||||||
return bg_coeff[1] + bg_coeff[2] * 2.0 * temp;
|
|
||||||
}
|
|
||||||
if (ifunc != 2) {
|
|
||||||
return 0.0;
|
|
||||||
}
|
|
||||||
return bg_coeff[2] * 2.0;
|
|
||||||
}
|
|
||||||
|
|
||||||
double HKFT_PDSS::f(const double temp, const double pres, const int ifunc) const {
|
|
||||||
|
|
||||||
static double af_coeff[3] = { 3.666666E1, -0.1504956E-9, 0.5107997E-13};
|
|
||||||
double TC = temp - 273.15;
|
|
||||||
double presBar = pres / 1.0E5;
|
|
||||||
|
|
||||||
if (TC < 155.0) return 0.0;
|
|
||||||
if (TC > 355.0) TC = 355.0;
|
|
||||||
if (presBar > 1000.) return 0.0;
|
|
||||||
|
|
||||||
|
|
||||||
double T1 = (TC-155.0)/300.;
|
|
||||||
double fac1;
|
|
||||||
|
|
||||||
double p2 = presBar * presBar;
|
|
||||||
double p3 = presBar * p2;
|
|
||||||
double p4 = p2 * p2;
|
|
||||||
double fac2 = af_coeff[1] * p3 + af_coeff[2] * p4;
|
|
||||||
if (ifunc == 0) {
|
|
||||||
fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0);
|
|
||||||
return fac1 * fac2;
|
|
||||||
} else if (ifunc == 1) {
|
|
||||||
fac1 = (4.8 * pow(T1,3.8) + 16.0 * af_coeff[0] * pow(T1, 15.0)) / 300.;
|
|
||||||
return fac1 * fac2;
|
|
||||||
} else if (ifunc == 2) {
|
|
||||||
fac1 = (4.8 * 3.8 * pow(T1,2.8) + 16.0 * 15.0 * af_coeff[0] * pow(T1, 14.0)) / (300. * 300.);
|
|
||||||
return fac1 * fac2;
|
|
||||||
} else if (ifunc == 3) {
|
|
||||||
fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0);
|
|
||||||
fac2 = (3.0 * af_coeff[1] * p2 + 4.0 * af_coeff[2] * p3 )/ 1.0E5;
|
|
||||||
return fac1 * fac2;
|
|
||||||
} else {
|
|
||||||
throw CanteraError("HKFT_PDSS::gg", "unimplemented");
|
|
||||||
}
|
|
||||||
return 0.0;
|
|
||||||
}
|
|
||||||
|
|
||||||
double HKFT_PDSS::g(const double temp, const double pres, const int ifunc) const {
|
|
||||||
double afunc = ag(temp, 0);
|
|
||||||
double bfunc = bg(temp, 0);
|
|
||||||
m_waterSS->setState_TP(temp, pres);
|
|
||||||
m_densWaterSS = m_waterSS->density();
|
|
||||||
// density in gm cm-3
|
|
||||||
double dens = m_densWaterSS * 1.0E-3;
|
|
||||||
double gval = afunc * pow((1.0-dens), bfunc);
|
|
||||||
if (dens >= 1.0) {
|
|
||||||
return 0.0;
|
|
||||||
}
|
|
||||||
if (ifunc == 0) {
|
|
||||||
return gval;
|
|
||||||
|
|
||||||
} else if (ifunc == 1 || ifunc == 2) {
|
|
||||||
double afuncdT = ag(temp, 1);
|
|
||||||
double bfuncdT = bg(temp, 1);
|
|
||||||
double alpha = m_waterSS->thermalExpansionCoeff();
|
|
||||||
|
|
||||||
double fac1 = afuncdT * gval / afunc;
|
|
||||||
double fac2 = bfuncdT * gval * log(1.0 - dens);
|
|
||||||
double fac3 = gval * alpha * bfunc * dens / (1.0 - dens);
|
|
||||||
|
|
||||||
double dgdt = fac1 + fac2 + fac3;
|
|
||||||
if (ifunc == 1) {
|
|
||||||
return dgdt;
|
|
||||||
}
|
|
||||||
|
|
||||||
double afuncdT2 = ag(temp, 2);
|
|
||||||
double bfuncdT2 = bg(temp, 2);
|
|
||||||
|
|
||||||
double dfac1dT = dgdt * afuncdT / afunc + afuncdT2 * gval / afunc
|
|
||||||
- afuncdT * afuncdT * gval / (afunc * afunc);
|
|
||||||
|
|
||||||
double ddensdT = - alpha * dens;
|
|
||||||
double dfac2dT = bfuncdT2 * gval * log(1.0 - dens)
|
|
||||||
+ bfuncdT * dgdt * log(1.0 - dens)
|
|
||||||
- bfuncdT * gval /(1.0 - dens) * ddensdT;
|
|
||||||
|
|
||||||
double dalphadT = m_waterSS->dthermalExpansionCoeffdT();
|
|
||||||
|
|
||||||
double dfac3dT = dgdt * alpha * bfunc * dens / (1.0 - dens)
|
|
||||||
+ gval * dalphadT * bfunc * dens / (1.0 - dens)
|
|
||||||
+ gval * alpha * bfuncdT * dens / (1.0 - dens)
|
|
||||||
+ gval * alpha * bfunc * ddensdT / (1.0 - dens)
|
|
||||||
- gval * alpha * bfunc * dens / ((1.0 - dens) * (1.0 - dens)) * ddensdT;
|
|
||||||
|
|
||||||
return dfac1dT + dfac2dT + dfac3dT;
|
|
||||||
|
|
||||||
} else {
|
|
||||||
throw CanteraError("HKFT_PDSS::gg", "unimplemented");
|
|
||||||
}
|
|
||||||
return 0.0;
|
|
||||||
}
|
|
||||||
|
|
||||||
double HKFT_PDSS::gstar(const double temp, const double pres, const int ifunc) const {
|
|
||||||
double gval = g(temp, pres, ifunc);
|
|
||||||
double fval = f(temp, pres, ifunc);
|
|
||||||
return gval - fval;
|
|
||||||
}
|
|
||||||
|
|
||||||
/* awData structure */
|
|
||||||
/**
|
|
||||||
* Database for atomic molecular weights
|
|
||||||
*
|
|
||||||
* Values are taken from the 1989 Standard Atomic Weights, CRC
|
|
||||||
*
|
|
||||||
* awTable[] is a static function with scope limited to this file.
|
|
||||||
* It can only be referenced via the static Elements class function,
|
|
||||||
* LookupWtElements().
|
|
||||||
*
|
|
||||||
* units = kg / kg-mol (or equivalently gm / gm-mol)
|
|
||||||
*
|
|
||||||
* (note: this structure was picked because it's simple, compact,
|
|
||||||
* and extensible).
|
|
||||||
*
|
|
||||||
*/
|
|
||||||
struct GeData {
|
|
||||||
char name[4]; ///< Null Terminated name, First letter capitalized
|
|
||||||
double GeValue; /// < Gibbs free energies of elements J kmol-1
|
|
||||||
};
|
|
||||||
|
|
||||||
|
|
||||||
//! Values of G_elements(T=298.15,1atm)
|
|
||||||
/*!
|
|
||||||
* all units are Joules kmol-1
|
|
||||||
*/
|
|
||||||
static struct GeData geDataTable[] = {
|
|
||||||
{"H", -19.48112E6}, // NIST Webbook - Cox, Wagman 1984
|
|
||||||
{"Na", -15.29509E6}, // NIST Webbook - Cox, Wagman 1984
|
|
||||||
{"O", -30.58303E6}, // NIST Webbook - Cox, Wagman 1984
|
|
||||||
{"Cl", -33.25580E6}, // NIST Webbook - Cox, Wagman 1984
|
|
||||||
{"Si", -5.61118E6}, // Janaf
|
|
||||||
{"C", -1.71138E6}, // barin, Knack, NBS Bulletin 1971
|
|
||||||
{"S", -9.55690E6}, // Yellow - webbook
|
|
||||||
{"Al", -8.42870E6}, // Webbook polynomial
|
|
||||||
{"K", -19.26943E6} // Webbook
|
|
||||||
};
|
|
||||||
|
|
||||||
//! Static function to look up Element Free Energies
|
|
||||||
/*!
|
|
||||||
*
|
|
||||||
* This static function looks up the argument string in the
|
|
||||||
* database above and returns the associated Gibbs Free energies.
|
|
||||||
|
|
||||||
*
|
|
||||||
* @param ElemName String. Only the first 3 characters are significant
|
|
||||||
*
|
|
||||||
* @return
|
|
||||||
* Return value contains the Gibbs free energy for that element
|
|
||||||
*
|
|
||||||
* @exception CanteraError
|
|
||||||
* If a match is not found, a CanteraError is thrown as well
|
|
||||||
*/
|
|
||||||
double HKFT_PDSS::LookupGe(const std::string& s) {
|
|
||||||
int num = sizeof(geDataTable) / sizeof(struct GeData);
|
|
||||||
string s3 = s.substr(0,3);
|
|
||||||
for (int i = 0; i < num; i++) {
|
|
||||||
//if (!std::strncmp(s.c_str(), aWTable[i].name, 3)) {
|
|
||||||
if (s3 == geDataTable[i].name) {
|
|
||||||
return (geDataTable[i].GeValue);
|
|
||||||
}
|
|
||||||
}
|
|
||||||
throw CanteraError("LookupGe", "element not found");
|
|
||||||
return -1.0;
|
|
||||||
}
|
|
||||||
|
|
||||||
void HKFT_PDSS::convertDGFormation() {
|
|
||||||
/*
|
|
||||||
* Ok let's get the element compositions and conversion factors.
|
|
||||||
*/
|
|
||||||
int ne = m_tp->nElements();
|
|
||||||
double na;
|
|
||||||
double ge;
|
|
||||||
string ename;
|
|
||||||
|
|
||||||
double totalSum = 0.0;
|
|
||||||
for (int m = 0; m < ne; m++) {
|
|
||||||
na = m_tp->nAtoms(m_spindex, m);
|
|
||||||
if (na > 0.0) {
|
|
||||||
ename = m_tp->elementName(m);
|
|
||||||
ge = LookupGe(ename);
|
|
||||||
totalSum += na * ge;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
// Add in the charge
|
|
||||||
if (m_charge_j != 0.0) {
|
|
||||||
ename = "H";
|
|
||||||
ge = LookupGe(ename);
|
|
||||||
totalSum -= m_charge_j * ge;
|
|
||||||
}
|
|
||||||
// Ok, now do the calculation. Convert to joules kmol-1
|
|
||||||
double dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3;
|
|
||||||
//! Store the result into an internal variable.
|
|
||||||
m_Mu0_tr_pr = dg + totalSum;
|
|
||||||
}
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
@ -1,260 +0,0 @@
|
||||||
/**
|
|
||||||
* @file HKFT_PDSS.h
|
|
||||||
*
|
|
||||||
* Declares class PDSS pressure dependent standard state
|
|
||||||
* for a single species
|
|
||||||
*/
|
|
||||||
|
|
||||||
/* $Author$
|
|
||||||
* $Date$
|
|
||||||
* $Revision$
|
|
||||||
*
|
|
||||||
*
|
|
||||||
*/
|
|
||||||
|
|
||||||
#ifndef CT_HKFT_PDSS_H
|
|
||||||
#define CT_HKFT_PDSS_H
|
|
||||||
#include "ct_defs.h"
|
|
||||||
|
|
||||||
class XML_Node;
|
|
||||||
class ThermoPhase;
|
|
||||||
|
|
||||||
class WaterPropsIAPWS;
|
|
||||||
#include "PDSS.h"
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
namespace Cantera {
|
|
||||||
|
|
||||||
|
|
||||||
class WaterProps;
|
|
||||||
class WaterPDSS;
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Class for pressure dependent standard states corresponding to
|
|
||||||
* ionic solutes in electrolyte water.
|
|
||||||
*
|
|
||||||
* NOTE: This is largely not done or not complete.
|
|
||||||
*
|
|
||||||
*/
|
|
||||||
class HKFT_PDSS : public PDSS {
|
|
||||||
|
|
||||||
public:
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Basic list of constructors and duplicators
|
|
||||||
*/
|
|
||||||
HKFT_PDSS(ThermoPhase *tp, int spindex);
|
|
||||||
HKFT_PDSS(const HKFT_PDSS &b);
|
|
||||||
HKFT_PDSS& operator=(const HKFT_PDSS&b);
|
|
||||||
HKFT_PDSS(ThermoPhase *tp, int spindex,
|
|
||||||
std::string inputFile, std::string id = "");
|
|
||||||
HKFT_PDSS(ThermoPhase *tp, int spindex,
|
|
||||||
XML_Node& phaseRef, std::string id = "");
|
|
||||||
virtual ~HKFT_PDSS();
|
|
||||||
|
|
||||||
/**
|
|
||||||
*
|
|
||||||
* @name Utilities
|
|
||||||
* @{
|
|
||||||
*/
|
|
||||||
virtual int pdssType() const { return -1; }
|
|
||||||
|
|
||||||
/**
|
|
||||||
* @}
|
|
||||||
* @name Molar Thermodynamic Properties of the Solution --------------
|
|
||||||
* @{
|
|
||||||
*/
|
|
||||||
virtual doublereal enthalpy_mole() const;
|
|
||||||
virtual doublereal intEnergy_mole() const;
|
|
||||||
virtual doublereal entropy_mole() const;
|
|
||||||
virtual doublereal gibbs_mole() const;
|
|
||||||
virtual doublereal cp_mole() const;
|
|
||||||
virtual doublereal cv_mole() const;
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Get the difference in the standard state thermodynamic properties
|
|
||||||
* between the reference pressure, po, and the current pressure.
|
|
||||||
*/
|
|
||||||
virtual doublereal enthalpyDelp_mole() const;
|
|
||||||
virtual doublereal intEnergyDelp_mole() const;
|
|
||||||
virtual doublereal entropyDelp_mole() const;
|
|
||||||
virtual doublereal gibbsDelp_mole() const;
|
|
||||||
virtual doublereal cpDelp_mole() const;
|
|
||||||
virtual doublereal cvDelp_mole() const;
|
|
||||||
|
|
||||||
//@}
|
|
||||||
/// @name Mechanical Equation of State Properties ---------------------
|
|
||||||
//@{
|
|
||||||
|
|
||||||
virtual doublereal pressure() const;
|
|
||||||
virtual void setPressure(doublereal p);
|
|
||||||
|
|
||||||
//@}
|
|
||||||
/// @name Partial Molar Properties of the Solution -----------------
|
|
||||||
//@{
|
|
||||||
|
|
||||||
virtual void getChemPotentials(doublereal* mu) const {
|
|
||||||
mu[0] = gibbs_mole();
|
|
||||||
}
|
|
||||||
|
|
||||||
//@}
|
|
||||||
/// @name Properties of the Standard State of the Species
|
|
||||||
// in the Solution --
|
|
||||||
//@{
|
|
||||||
|
|
||||||
|
|
||||||
/// critical temperature
|
|
||||||
virtual doublereal critTemperature() const;
|
|
||||||
|
|
||||||
/// critical pressure
|
|
||||||
virtual doublereal critPressure() const;
|
|
||||||
|
|
||||||
/// critical density
|
|
||||||
virtual doublereal critDensity() const;
|
|
||||||
|
|
||||||
/// saturation temperature
|
|
||||||
//virtual doublereal satTemperature(doublereal p) const;
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
/// saturation pressure
|
|
||||||
virtual doublereal satPressure(doublereal t);
|
|
||||||
|
|
||||||
virtual void setDensity(double dens);
|
|
||||||
double density() const;
|
|
||||||
virtual void setTemperature(double temp);
|
|
||||||
double temperature() const;
|
|
||||||
virtual void setState_TP(double temp, double pres);
|
|
||||||
|
|
||||||
doublereal molecularWeight() const;
|
|
||||||
void setMolecularWeight(double mw);
|
|
||||||
|
|
||||||
void constructHKFT_PDSS(ThermoPhase *tp, int spindex);
|
|
||||||
void constructHKFT_PDSSFile(ThermoPhase *tp, int spindex,
|
|
||||||
std::string inputFile, std::string id);
|
|
||||||
void constructHKFT_PDSSXML(ThermoPhase *tp, int spindex,
|
|
||||||
XML_Node& phaseNode, std::string id);
|
|
||||||
virtual void initThermoXML(XML_Node& eosdata, std::string id);
|
|
||||||
virtual void initThermo();
|
|
||||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
|
||||||
private:
|
|
||||||
|
|
||||||
//! Main routine that actually calculates the gibbs free energy difference
|
|
||||||
//! between the reference state at Tr, Pr and T,P
|
|
||||||
/*!
|
|
||||||
* This is eEqn. 59 in Johnson et al. (1992).
|
|
||||||
*
|
|
||||||
*/
|
|
||||||
double deltaG() const;
|
|
||||||
|
|
||||||
|
|
||||||
double electrostatic_radii_calc();
|
|
||||||
|
|
||||||
|
|
||||||
double ag(const double temp, const int ifunc = 0) const;
|
|
||||||
double bg(const double temp, const int ifunc = 0) const;
|
|
||||||
double g(const double temp, const double pres, const int ifunc = 0) const;
|
|
||||||
double f(const double temp, const double pres, const int ifunc = 0) const;
|
|
||||||
double gstar(const double temp, const double pres, const int ifunc = 0) const;
|
|
||||||
|
|
||||||
double LookupGe(const std::string& s);
|
|
||||||
void convertDGFormation();
|
|
||||||
|
|
||||||
protected:
|
|
||||||
|
|
||||||
private:
|
|
||||||
//! Water standard state calculator
|
|
||||||
/*!
|
|
||||||
* derived from the equation of state for water.
|
|
||||||
*/
|
|
||||||
WaterPDSS *m_waterSS;
|
|
||||||
|
|
||||||
//! Current value of the pressure for this object
|
|
||||||
doublereal m_pres;
|
|
||||||
|
|
||||||
//! density of standard-state water
|
|
||||||
/*!
|
|
||||||
* internal temporary variable
|
|
||||||
*/
|
|
||||||
mutable double m_densWaterSS;
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Pointer to the water property calculator
|
|
||||||
*/
|
|
||||||
WaterProps *m_waterProps;
|
|
||||||
|
|
||||||
|
|
||||||
//! Born coefficient for the current ion or species
|
|
||||||
|
|
||||||
doublereal m_born_coeff_j;
|
|
||||||
|
|
||||||
//! Electrostatic radii
|
|
||||||
doublereal r_e_j;
|
|
||||||
|
|
||||||
|
|
||||||
//! Value of deltaG of Formation at Tr and Pr (cal gmol-1)
|
|
||||||
/*!
|
|
||||||
* Tr = 298.15 Pr = 1 atm
|
|
||||||
*
|
|
||||||
* This is the delta G for the formation reaction of the
|
|
||||||
* ion from elements in their stable state at Tr, Pr.
|
|
||||||
*/
|
|
||||||
doublereal m_deltaG_formation_tr_pr;
|
|
||||||
|
|
||||||
//! Value of the Absolute Gibbs Free Energy NIST scale
|
|
||||||
/*!
|
|
||||||
* J kmol-1
|
|
||||||
*/
|
|
||||||
doublereal m_Mu0_tr_pr;
|
|
||||||
|
|
||||||
|
|
||||||
//! Value of S_j at Tr and Pr (cal gmol-1 K-1)
|
|
||||||
/*!
|
|
||||||
* Tr = 298.15 Pr = 1 atm
|
|
||||||
*/
|
|
||||||
doublereal m_Entrop_tr_pr;
|
|
||||||
|
|
||||||
//! a1 coefficient (cal gmol-1 bar-1)
|
|
||||||
doublereal m_a1;
|
|
||||||
|
|
||||||
//! a2 coefficient (cal gmol-1)
|
|
||||||
doublereal m_a2;
|
|
||||||
|
|
||||||
//! c1 coefficient (cal gmol-1 K-1)
|
|
||||||
doublereal m_c1;
|
|
||||||
|
|
||||||
//! c2 coefficient (cal K gmol-1)
|
|
||||||
doublereal m_c2;
|
|
||||||
|
|
||||||
//! a3 coefficient (cal K gmol-1 bar-1)
|
|
||||||
doublereal m_a3;
|
|
||||||
|
|
||||||
//! a4 coefficient (cal K gmol-1)
|
|
||||||
doublereal m_a4;
|
|
||||||
|
|
||||||
//! omega_pr_tr coefficient(cal gmol-1)
|
|
||||||
doublereal m_omega_pr_tr;
|
|
||||||
|
|
||||||
//! y = dZdT = 1/(esp*esp) desp/dT
|
|
||||||
double m_Y_pr_tr;
|
|
||||||
//double m_Y_pr_tr = -5.799E-5;
|
|
||||||
double m_Z_pr_tr;
|
|
||||||
//double m_Z_pr_tr = -0.0127803;
|
|
||||||
//! Reference pressure is 1 atm in units of bar= 1.0132
|
|
||||||
doublereal m_presR_bar;
|
|
||||||
|
|
||||||
|
|
||||||
//! Charge of the ion
|
|
||||||
doublereal m_charge_j;
|
|
||||||
|
|
||||||
WaterProps *m_wprops;
|
|
||||||
|
|
||||||
};
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
||||||
#endif
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -974,16 +974,19 @@ namespace Cantera {
|
||||||
"\" is not allowed");
|
"\" is not allowed");
|
||||||
}
|
}
|
||||||
} else {
|
} else {
|
||||||
if (modelString != "constant_incompressible") {
|
if (modelString != "constant_incompressible" && modelString != "hkft") {
|
||||||
throw CanteraError("HMWSoln::initThermoXML",
|
throw CanteraError("HMWSoln::initThermoXML",
|
||||||
"Solute SS Model \"" + modelStringa +
|
"Solute SS Model \"" + modelStringa +
|
||||||
"\" is not known");
|
"\" is not known");
|
||||||
}
|
}
|
||||||
m_speciesSize[k] = getFloat(*ss, "molarVolume", "-");
|
if (modelString == "constant_incompressible" ) {
|
||||||
|
m_speciesSize[k] = getFloat(*ss, "molarVolume", "-");
|
||||||
#ifdef DEBUG_HKM_NOT
|
#ifdef DEBUG_HKM_NOT
|
||||||
cout << "species " << sss[k] << " has volume " <<
|
cout << "species " << sss[k] << " has volume " <<
|
||||||
m_speciesSize[k] << endl;
|
m_speciesSize[k] << endl;
|
||||||
#endif
|
#endif
|
||||||
|
}
|
||||||
|
// HKM Note, have to fill up m_speciesSize[] for HKFT species
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -5,6 +5,8 @@
|
||||||
#include "xml.h"
|
#include "xml.h"
|
||||||
#include "ctml.h"
|
#include "ctml.h"
|
||||||
#include "PDSS_HKFT.h"
|
#include "PDSS_HKFT.h"
|
||||||
|
#include "WaterProps.h"
|
||||||
|
#include "PDSS_Water.h"
|
||||||
|
|
||||||
#include "VPStandardStateTP.h"
|
#include "VPStandardStateTP.h"
|
||||||
|
|
||||||
|
|
@ -18,20 +20,89 @@ namespace Cantera {
|
||||||
|
|
||||||
|
|
||||||
PDSS_HKFT::PDSS_HKFT(VPStandardStateTP *tp, int spindex) :
|
PDSS_HKFT::PDSS_HKFT(VPStandardStateTP *tp, int spindex) :
|
||||||
PDSS(tp, spindex)
|
PDSS(tp, spindex),
|
||||||
|
m_waterSS(0),
|
||||||
|
m_pres(OneAtm),
|
||||||
|
m_densWaterSS(-1.0),
|
||||||
|
m_waterProps(0),
|
||||||
|
m_born_coeff_j(-1.0),
|
||||||
|
m_r_e_j(-1.0),
|
||||||
|
m_deltaG_formation_tr_pr(0.0),
|
||||||
|
m_deltaH_formation_tr_pr(0.0),
|
||||||
|
m_Mu0_tr_pr(0.0),
|
||||||
|
m_Entrop_tr_pr(0.0),
|
||||||
|
m_a1(0.0),
|
||||||
|
m_a2(0.0),
|
||||||
|
m_a3(0.0),
|
||||||
|
m_a4(0.0),
|
||||||
|
m_c1(0.0),
|
||||||
|
m_c2(0.0),
|
||||||
|
m_omega_pr_tr(0.0),
|
||||||
|
m_Y_pr_tr(0.0),
|
||||||
|
m_Z_pr_tr(0.0),
|
||||||
|
m_presR_bar(0.0),
|
||||||
|
m_charge_j(0.0)
|
||||||
{
|
{
|
||||||
|
m_pdssType = cPDSS_MOLAL_HKFT;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
PDSS_HKFT::PDSS_HKFT(VPStandardStateTP *tp, int spindex, std::string inputFile, std::string id) :
|
PDSS_HKFT::PDSS_HKFT(VPStandardStateTP *tp, int spindex, std::string inputFile, std::string id) :
|
||||||
PDSS(tp, spindex)
|
PDSS(tp, spindex),
|
||||||
|
m_waterSS(0),
|
||||||
|
m_pres(OneAtm),
|
||||||
|
m_densWaterSS(-1.0),
|
||||||
|
m_waterProps(0),
|
||||||
|
m_born_coeff_j(-1.0),
|
||||||
|
m_r_e_j(-1.0),
|
||||||
|
m_deltaG_formation_tr_pr(0.0),
|
||||||
|
m_deltaH_formation_tr_pr(0.0),
|
||||||
|
m_Mu0_tr_pr(0.0),
|
||||||
|
m_Entrop_tr_pr(0.0),
|
||||||
|
m_a1(0.0),
|
||||||
|
m_a2(0.0),
|
||||||
|
m_a3(0.0),
|
||||||
|
m_a4(0.0),
|
||||||
|
m_c1(0.0),
|
||||||
|
m_c2(0.0),
|
||||||
|
m_omega_pr_tr(0.0),
|
||||||
|
m_Y_pr_tr(0.0),
|
||||||
|
m_Z_pr_tr(0.0),
|
||||||
|
m_presR_bar(0.0),
|
||||||
|
m_charge_j(0.0)
|
||||||
{
|
{
|
||||||
|
m_pdssType = cPDSS_MOLAL_HKFT;
|
||||||
|
constructPDSSFile(tp, spindex, inputFile, id);
|
||||||
}
|
}
|
||||||
|
|
||||||
PDSS_HKFT::PDSS_HKFT(VPStandardStateTP *tp, int spindex, const XML_Node& speciesNode,
|
PDSS_HKFT::PDSS_HKFT(VPStandardStateTP *tp, int spindex, const XML_Node& speciesNode,
|
||||||
const XML_Node& phaseRoot, bool spInstalled) :
|
const XML_Node& phaseRoot, bool spInstalled) :
|
||||||
PDSS(tp, spindex)
|
PDSS(tp, spindex),
|
||||||
|
m_waterSS(0),
|
||||||
|
m_pres(OneAtm),
|
||||||
|
m_densWaterSS(-1.0),
|
||||||
|
m_waterProps(0),
|
||||||
|
m_born_coeff_j(-1.0),
|
||||||
|
m_r_e_j(-1.0),
|
||||||
|
m_deltaG_formation_tr_pr(0.0),
|
||||||
|
m_deltaH_formation_tr_pr(0.0),
|
||||||
|
m_Mu0_tr_pr(0.0),
|
||||||
|
m_Entrop_tr_pr(0.0),
|
||||||
|
m_a1(0.0),
|
||||||
|
m_a2(0.0),
|
||||||
|
m_a3(0.0),
|
||||||
|
m_a4(0.0),
|
||||||
|
m_c1(0.0),
|
||||||
|
m_c2(0.0),
|
||||||
|
m_omega_pr_tr(0.0),
|
||||||
|
m_Y_pr_tr(0.0),
|
||||||
|
m_Z_pr_tr(0.0),
|
||||||
|
m_presR_bar(0.0),
|
||||||
|
m_charge_j(0.0)
|
||||||
{
|
{
|
||||||
|
m_pdssType = cPDSS_MOLAL_HKFT;
|
||||||
|
// We have to read the info from here
|
||||||
|
constructPDSSXML(tp, spindex, speciesNode, phaseRoot, spInstalled);
|
||||||
}
|
}
|
||||||
|
|
||||||
PDSS_HKFT::PDSS_HKFT(const PDSS_HKFT &b) :
|
PDSS_HKFT::PDSS_HKFT(const PDSS_HKFT &b) :
|
||||||
|
|
@ -61,11 +132,14 @@ namespace Cantera {
|
||||||
* Destructor for the PDSS_HKFT class
|
* Destructor for the PDSS_HKFT class
|
||||||
*/
|
*/
|
||||||
PDSS_HKFT::~PDSS_HKFT() {
|
PDSS_HKFT::~PDSS_HKFT() {
|
||||||
|
delete m_waterProps;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
//! Duplicator
|
||||||
|
PDSS* PDSS_HKFT::duplMyselfAsPDSS() const {
|
||||||
|
PDSS_HKFT * idg = new PDSS_HKFT(*this);
|
||||||
|
return (PDSS *) idg;
|
||||||
|
}
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Return the molar enthalpy in units of J kmol-1
|
* Return the molar enthalpy in units of J kmol-1
|
||||||
|
|
@ -105,12 +179,11 @@ namespace Cantera {
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Calculate the Gibbs free energy in mks units of
|
* Calculate the Gibbs free energy in mks units of
|
||||||
* J kmol-1 K-1.
|
* J kmol-1
|
||||||
*/
|
*/
|
||||||
doublereal
|
doublereal PDSS_HKFT::gibbs_mole() const {
|
||||||
PDSS_HKFT::gibbs_mole() const {
|
double delG = deltaG();
|
||||||
throw CanteraError("PDSS_HKFT::gibbs_mole()", "unimplemented");
|
return (m_Mu0_tr_pr + delG);
|
||||||
return (0.0);
|
|
||||||
}
|
}
|
||||||
|
|
||||||
/**
|
/**
|
||||||
|
|
@ -176,13 +249,12 @@ namespace Cantera {
|
||||||
*/
|
*/
|
||||||
doublereal
|
doublereal
|
||||||
PDSS_HKFT::pressure() const {
|
PDSS_HKFT::pressure() const {
|
||||||
throw CanteraError("PDSS_HKFT::pressure()", "unimplemented");
|
return m_pres;
|
||||||
return (0.0);
|
|
||||||
}
|
}
|
||||||
|
|
||||||
void
|
void
|
||||||
PDSS_HKFT::setPressure(doublereal p) {
|
PDSS_HKFT::setPressure(doublereal p) {
|
||||||
throw CanteraError("PDSS_HKFT::pressure()", "unimplemented");
|
m_pres = p;
|
||||||
}
|
}
|
||||||
|
|
||||||
void PDSS_HKFT::setTemperature(doublereal temp) {
|
void PDSS_HKFT::setTemperature(doublereal temp) {
|
||||||
|
|
@ -225,7 +297,30 @@ namespace Cantera {
|
||||||
PDSS::initThermo();
|
PDSS::initThermo();
|
||||||
SpeciesThermo &sp = m_tp->speciesThermo();
|
SpeciesThermo &sp = m_tp->speciesThermo();
|
||||||
m_p0 = sp.refPressure(m_spindex);
|
m_p0 = sp.refPressure(m_spindex);
|
||||||
|
|
||||||
|
m_waterSS = (PDSS_Water *) m_tp->providePDSS(0);
|
||||||
|
/*
|
||||||
|
* Section to initialize m_Z_pr_tr and m_Y_pr_tr
|
||||||
|
*/
|
||||||
|
double temp = 273.15 + 25.;
|
||||||
|
double pres = OneAtm;
|
||||||
|
double relepsilon = m_waterProps->relEpsilon(temp, pres, 0);
|
||||||
|
|
||||||
|
m_waterSS->setState_TP(temp, pres);
|
||||||
|
m_densWaterSS = m_waterSS->density();
|
||||||
|
m_Z_pr_tr = -1.0 / relepsilon;
|
||||||
|
//double m_Z_pr_tr = -0.0127803;
|
||||||
|
//printf("m_Z_pr_tr = %20.10g\n", m_Z_pr_tr );
|
||||||
|
double drelepsilondT = m_waterProps->relEpsilon(temp, pres, 1);
|
||||||
|
//double m_Y_pr_tr = -5.799E-5;
|
||||||
|
m_Y_pr_tr = drelepsilondT / (relepsilon * relepsilon);
|
||||||
|
//printf("m_Y_pr_tr = %20.10g\n", m_Y_pr_tr );
|
||||||
|
|
||||||
|
m_presR_bar = OneAtm / 1.0E5;
|
||||||
|
m_charge_j = m_tp->charge(m_spindex);
|
||||||
|
convertDGFormation();
|
||||||
|
|
||||||
|
m_waterProps = new WaterProps(m_waterSS);
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -244,19 +339,100 @@ namespace Cantera {
|
||||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", "spInstalled false not handled");
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", "spInstalled false not handled");
|
||||||
}
|
}
|
||||||
|
|
||||||
|
const XML_Node *tn = speciesNode.findByName("thermo");
|
||||||
|
if (!tn) {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML",
|
||||||
|
"no thermo Node for species " + speciesNode.name());
|
||||||
|
}
|
||||||
|
std::string model = lowercase((*tn)["model"]);
|
||||||
|
if (model != "hkft") {
|
||||||
|
throw CanteraError("PDSS_HKFT::initThermoXML",
|
||||||
|
"thermo model for species isn't hkft: "
|
||||||
|
+ speciesNode.name());
|
||||||
|
}
|
||||||
|
const XML_Node *hh = tn->findByName("HKFT");
|
||||||
|
if (!hh) {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML",
|
||||||
|
"no Thermo::HKFT Node for species " + speciesNode.name());
|
||||||
|
}
|
||||||
|
|
||||||
|
if (hh->hasChild("DG0_f_Pr_Tr")) {
|
||||||
|
double val = getFloat(*hh, "DG0_f_Pr_Tr");
|
||||||
|
m_deltaG_formation_tr_pr = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DG0_f_Pr_Tr field");
|
||||||
|
}
|
||||||
|
|
||||||
|
if (hh->hasChild("DH0_f_Pr_Tr")) {
|
||||||
|
double val = getFloat(*hh, "DH0_f_Pr_Tr");
|
||||||
|
m_deltaH_formation_tr_pr = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DH0_f_Pr_Tr field");
|
||||||
|
}
|
||||||
|
|
||||||
|
if (hh->hasChild("S0_Pr_Tr")) {
|
||||||
|
double val = getFloat(*hh, "S0_Pr_Tr");
|
||||||
|
m_Entrop_tr_pr= val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing S0_Pr_Tr field");
|
||||||
|
}
|
||||||
|
|
||||||
const XML_Node *ss = speciesNode.findByName("standardState");
|
const XML_Node *ss = speciesNode.findByName("standardState");
|
||||||
if (!ss) {
|
if (!ss) {
|
||||||
throw CanteraError("PDSS_HKFT::constructPDSSXML",
|
throw CanteraError("PDSS_HKFT::constructPDSSXML",
|
||||||
"no standardState Node for species " + speciesNode.name());
|
"no standardState Node for species " + speciesNode.name());
|
||||||
}
|
}
|
||||||
std::string model = (*ss)["model"];
|
model = lowercase((*ss)["model"]);
|
||||||
if (model != "constant_incompressible") {
|
if (model != "hkft") {
|
||||||
throw CanteraError("PDSS_HKFT::initThermoXML",
|
throw CanteraError("PDSS_HKFT::initThermoXML",
|
||||||
"standardState model for species isn't constant_incompressible: "
|
"standardState model for species isn't hkft: "
|
||||||
+ speciesNode.name());
|
+ speciesNode.name());
|
||||||
}
|
}
|
||||||
|
if (ss->hasChild("a1")) {
|
||||||
|
double val = getFloat(*ss, "a1");
|
||||||
|
m_a1 = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a1 field");
|
||||||
|
}
|
||||||
|
if (ss->hasChild("a2")) {
|
||||||
|
double val = getFloat(*ss, "a2");
|
||||||
|
m_a2 = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a2 field");
|
||||||
|
}
|
||||||
|
if (ss->hasChild("a3")) {
|
||||||
|
double val = getFloat(*ss, "a3");
|
||||||
|
m_a3 = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a3 field");
|
||||||
|
}
|
||||||
|
if (ss->hasChild("a4")) {
|
||||||
|
double val = getFloat(*ss, "a4");
|
||||||
|
m_a4 = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a4 field");
|
||||||
|
}
|
||||||
|
|
||||||
|
if (ss->hasChild("c1")) {
|
||||||
|
double val = getFloat(*ss, "c1");
|
||||||
|
m_c1 = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c1 field");
|
||||||
|
}
|
||||||
|
if (ss->hasChild("c2")) {
|
||||||
|
double val = getFloat(*ss, "c2");
|
||||||
|
m_c2 = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c2 field");
|
||||||
|
}
|
||||||
|
if (ss->hasChild("omega_Pr_Tr")) {
|
||||||
|
double val = getFloat(*ss, "omega_Pr_Tr");
|
||||||
|
m_omega_pr_tr = val;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing omega_Pr_Tr field");
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
std::string id = "";
|
std::string id = "";
|
||||||
initThermoXML(phaseNode, id);
|
initThermoXML(phaseNode, id);
|
||||||
}
|
}
|
||||||
|
|
@ -298,4 +474,302 @@ namespace Cantera {
|
||||||
delete fxml;
|
delete fxml;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
double PDSS_HKFT::deltaG() const {
|
||||||
|
|
||||||
|
double pbar = m_pres * 1.0E-5;
|
||||||
|
double m_presR_bar = OneAtm * 1.0E-5;
|
||||||
|
|
||||||
|
double sterm = - m_Entrop_tr_pr * (m_temp - 298.15);
|
||||||
|
|
||||||
|
double c1term = -m_c1 * (m_temp * log(m_temp/298.15) - (m_temp - 298.15));
|
||||||
|
double a1term = m_a1 * (pbar - m_presR_bar);
|
||||||
|
|
||||||
|
double a2term = m_a2 * log((2600. + pbar)/(2600. + m_presR_bar));
|
||||||
|
|
||||||
|
double c2term = -m_c2 * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) ) * (228. - m_temp)/228.
|
||||||
|
- m_temp / (228.*228.) * log( (298.15*(m_temp-228.)) / (m_temp*(298.15-228.)) ));
|
||||||
|
|
||||||
|
double a3term = m_a3 / (m_temp - 228.) * (pbar - m_presR_bar);
|
||||||
|
|
||||||
|
double a4term = m_a4 / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
|
||||||
|
|
||||||
|
double nu = 166027;
|
||||||
|
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
|
||||||
|
|
||||||
|
double gval = gstar(m_temp, m_pres, 0);
|
||||||
|
|
||||||
|
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
|
||||||
|
|
||||||
|
double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
|
||||||
|
|
||||||
|
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
|
||||||
|
|
||||||
|
double Z = -1.0 / relepsilon;
|
||||||
|
|
||||||
|
double wterm = - omega_j * (Z + 1.0);
|
||||||
|
|
||||||
|
double wrterm = m_omega_pr_tr * (m_Z_pr_tr + 1.0);
|
||||||
|
|
||||||
|
double yterm = m_omega_pr_tr * m_Y_pr_tr * (m_temp - 298.15);
|
||||||
|
|
||||||
|
double deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;
|
||||||
|
|
||||||
|
// Convert to Joules / kmol
|
||||||
|
double deltaG = deltaG_calgmol * 1.0E3 * 4.184;
|
||||||
|
return deltaG;
|
||||||
|
}
|
||||||
|
|
||||||
|
double PDSS_HKFT::electrostatic_radii_calc() {
|
||||||
|
return 0.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
//! Internal formula for the calculation of a_g()
|
||||||
|
/*
|
||||||
|
* The output of this is in units of Angstroms
|
||||||
|
*/
|
||||||
|
double PDSS_HKFT::ag(const double temp, const int ifunc) const {
|
||||||
|
static double ag_coeff[3] = { -2.037662, 5.747000E-3, -6.557892E-6};
|
||||||
|
if (ifunc == 0) {
|
||||||
|
double t2 = temp * temp;
|
||||||
|
double val = ag_coeff[0] + ag_coeff[1] * temp + ag_coeff[2] * t2;
|
||||||
|
return val;
|
||||||
|
} else if (ifunc == 1) {
|
||||||
|
return ag_coeff[1] + ag_coeff[2] * 2.0 * temp;
|
||||||
|
}
|
||||||
|
if (ifunc != 2) {
|
||||||
|
return 0.0;
|
||||||
|
}
|
||||||
|
return ag_coeff[2] * 2.0;;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
//! Internal formula for the calculation of b_g()
|
||||||
|
/*
|
||||||
|
* the output of this is unitless
|
||||||
|
*/
|
||||||
|
double PDSS_HKFT::bg(const double temp, const int ifunc) const {
|
||||||
|
static double bg_coeff[3] = { 6.107361, -1.074377E-2, 1.268348E-5};
|
||||||
|
if (ifunc == 0) {
|
||||||
|
double t2 = temp * temp;
|
||||||
|
double val = bg_coeff[0] + bg_coeff[1] * temp + bg_coeff[2] * t2;
|
||||||
|
return val;
|
||||||
|
} else if (ifunc == 1) {
|
||||||
|
return bg_coeff[1] + bg_coeff[2] * 2.0 * temp;
|
||||||
|
}
|
||||||
|
if (ifunc != 2) {
|
||||||
|
return 0.0;
|
||||||
|
}
|
||||||
|
return bg_coeff[2] * 2.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
double PDSS_HKFT::f(const double temp, const double pres, const int ifunc) const {
|
||||||
|
|
||||||
|
static double af_coeff[3] = { 3.666666E1, -0.1504956E-9, 0.5107997E-13};
|
||||||
|
double TC = temp - 273.15;
|
||||||
|
double presBar = pres / 1.0E5;
|
||||||
|
|
||||||
|
if (TC < 155.0) return 0.0;
|
||||||
|
if (TC > 355.0) TC = 355.0;
|
||||||
|
if (presBar > 1000.) return 0.0;
|
||||||
|
|
||||||
|
|
||||||
|
double T1 = (TC-155.0)/300.;
|
||||||
|
double fac1;
|
||||||
|
|
||||||
|
double p2 = presBar * presBar;
|
||||||
|
double p3 = presBar * p2;
|
||||||
|
double p4 = p2 * p2;
|
||||||
|
double fac2 = af_coeff[1] * p3 + af_coeff[2] * p4;
|
||||||
|
if (ifunc == 0) {
|
||||||
|
fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0);
|
||||||
|
return fac1 * fac2;
|
||||||
|
} else if (ifunc == 1) {
|
||||||
|
fac1 = (4.8 * pow(T1,3.8) + 16.0 * af_coeff[0] * pow(T1, 15.0)) / 300.;
|
||||||
|
return fac1 * fac2;
|
||||||
|
} else if (ifunc == 2) {
|
||||||
|
fac1 = (4.8 * 3.8 * pow(T1,2.8) + 16.0 * 15.0 * af_coeff[0] * pow(T1, 14.0)) / (300. * 300.);
|
||||||
|
return fac1 * fac2;
|
||||||
|
} else if (ifunc == 3) {
|
||||||
|
fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0);
|
||||||
|
fac2 = (3.0 * af_coeff[1] * p2 + 4.0 * af_coeff[2] * p3 )/ 1.0E5;
|
||||||
|
return fac1 * fac2;
|
||||||
|
} else {
|
||||||
|
throw CanteraError("HKFT_PDSS::gg", "unimplemented");
|
||||||
|
}
|
||||||
|
return 0.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
double PDSS_HKFT::g(const double temp, const double pres, const int ifunc) const {
|
||||||
|
double afunc = ag(temp, 0);
|
||||||
|
double bfunc = bg(temp, 0);
|
||||||
|
m_waterSS->setState_TP(temp, pres);
|
||||||
|
m_densWaterSS = m_waterSS->density();
|
||||||
|
// density in gm cm-3
|
||||||
|
double dens = m_densWaterSS * 1.0E-3;
|
||||||
|
double gval = afunc * pow((1.0-dens), bfunc);
|
||||||
|
if (dens >= 1.0) {
|
||||||
|
return 0.0;
|
||||||
|
}
|
||||||
|
if (ifunc == 0) {
|
||||||
|
return gval;
|
||||||
|
|
||||||
|
} else if (ifunc == 1 || ifunc == 2) {
|
||||||
|
double afuncdT = ag(temp, 1);
|
||||||
|
double bfuncdT = bg(temp, 1);
|
||||||
|
double alpha = m_waterSS->thermalExpansionCoeff();
|
||||||
|
|
||||||
|
double fac1 = afuncdT * gval / afunc;
|
||||||
|
double fac2 = bfuncdT * gval * log(1.0 - dens);
|
||||||
|
double fac3 = gval * alpha * bfunc * dens / (1.0 - dens);
|
||||||
|
|
||||||
|
double dgdt = fac1 + fac2 + fac3;
|
||||||
|
if (ifunc == 1) {
|
||||||
|
return dgdt;
|
||||||
|
}
|
||||||
|
|
||||||
|
double afuncdT2 = ag(temp, 2);
|
||||||
|
double bfuncdT2 = bg(temp, 2);
|
||||||
|
|
||||||
|
double dfac1dT = dgdt * afuncdT / afunc + afuncdT2 * gval / afunc
|
||||||
|
- afuncdT * afuncdT * gval / (afunc * afunc);
|
||||||
|
|
||||||
|
double ddensdT = - alpha * dens;
|
||||||
|
double dfac2dT = bfuncdT2 * gval * log(1.0 - dens)
|
||||||
|
+ bfuncdT * dgdt * log(1.0 - dens)
|
||||||
|
- bfuncdT * gval /(1.0 - dens) * ddensdT;
|
||||||
|
|
||||||
|
double dalphadT = m_waterSS->dthermalExpansionCoeffdT();
|
||||||
|
|
||||||
|
double dfac3dT = dgdt * alpha * bfunc * dens / (1.0 - dens)
|
||||||
|
+ gval * dalphadT * bfunc * dens / (1.0 - dens)
|
||||||
|
+ gval * alpha * bfuncdT * dens / (1.0 - dens)
|
||||||
|
+ gval * alpha * bfunc * ddensdT / (1.0 - dens)
|
||||||
|
- gval * alpha * bfunc * dens / ((1.0 - dens) * (1.0 - dens)) * ddensdT;
|
||||||
|
|
||||||
|
return dfac1dT + dfac2dT + dfac3dT;
|
||||||
|
|
||||||
|
} else {
|
||||||
|
throw CanteraError("HKFT_PDSS::gg", "unimplemented");
|
||||||
|
}
|
||||||
|
return 0.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
double PDSS_HKFT::gstar(const double temp, const double pres, const int ifunc) const {
|
||||||
|
double gval = g(temp, pres, ifunc);
|
||||||
|
double fval = f(temp, pres, ifunc);
|
||||||
|
return gval - fval;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
/* awData structure */
|
||||||
|
/**
|
||||||
|
* Database for atomic molecular weights
|
||||||
|
*
|
||||||
|
* Values are taken from the 1989 Standard Atomic Weights, CRC
|
||||||
|
*
|
||||||
|
* awTable[] is a static function with scope limited to this file.
|
||||||
|
* It can only be referenced via the static Elements class function,
|
||||||
|
* LookupWtElements().
|
||||||
|
*
|
||||||
|
* units = kg / kg-mol (or equivalently gm / gm-mol)
|
||||||
|
*
|
||||||
|
* (note: this structure was picked because it's simple, compact,
|
||||||
|
* and extensible).
|
||||||
|
*
|
||||||
|
*/
|
||||||
|
struct GeData {
|
||||||
|
char name[4]; ///< Null Terminated name, First letter capitalized
|
||||||
|
double GeValue; /// < Gibbs free energies of elements J kmol-1
|
||||||
|
};
|
||||||
|
|
||||||
|
//! Values of G_elements(T=298.15,1atm)
|
||||||
|
/*!
|
||||||
|
* all units are Joules kmol-1
|
||||||
|
*/
|
||||||
|
static struct GeData geDataTable[] = {
|
||||||
|
{"H", -19.48112E6}, // NIST Webbook - Cox, Wagman 1984
|
||||||
|
{"Na", -15.29509E6}, // NIST Webbook - Cox, Wagman 1984
|
||||||
|
{"O", -30.58303E6}, // NIST Webbook - Cox, Wagman 1984
|
||||||
|
{"Cl", -33.25580E6}, // NIST Webbook - Cox, Wagman 1984
|
||||||
|
{"Si", -5.61118E6}, // Janaf
|
||||||
|
{"C", -1.71138E6}, // barin, Knack, NBS Bulletin 1971
|
||||||
|
{"S", -9.55690E6}, // Yellow - webbook
|
||||||
|
{"Al", -8.42870E6}, // Webbook polynomial
|
||||||
|
{"K", -19.26943E6}, // Webbook
|
||||||
|
{"E", 0.0} // Don't overcount
|
||||||
|
};
|
||||||
|
|
||||||
|
//! Static function to look up Element Free Energies
|
||||||
|
/*!
|
||||||
|
*
|
||||||
|
* This static function looks up the argument string in the
|
||||||
|
* database above and returns the associated Gibbs Free energies.
|
||||||
|
|
||||||
|
*
|
||||||
|
* @param ElemName String. Only the first 3 characters are significant
|
||||||
|
*
|
||||||
|
* @return
|
||||||
|
* Return value contains the Gibbs free energy for that element
|
||||||
|
*
|
||||||
|
* @exception CanteraError
|
||||||
|
* If a match is not found, a CanteraError is thrown as well
|
||||||
|
*/
|
||||||
|
double PDSS_HKFT::LookupGe(const std::string& s) {
|
||||||
|
int num = sizeof(geDataTable) / sizeof(struct GeData);
|
||||||
|
string s3 = s.substr(0,3);
|
||||||
|
for (int i = 0; i < num; i++) {
|
||||||
|
//if (!std::strncmp(s.c_str(), aWTable[i].name, 3)) {
|
||||||
|
if (s3 == geDataTable[i].name) {
|
||||||
|
return (geDataTable[i].GeValue);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
throw CanteraError("LookupGe", "element " + s + " not found");
|
||||||
|
return -1.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
void PDSS_HKFT::convertDGFormation() {
|
||||||
|
/*
|
||||||
|
* Ok let's get the element compositions and conversion factors.
|
||||||
|
*/
|
||||||
|
int ne = m_tp->nElements();
|
||||||
|
double na;
|
||||||
|
double ge;
|
||||||
|
string ename;
|
||||||
|
|
||||||
|
double totalSum = 0.0;
|
||||||
|
for (int m = 0; m < ne; m++) {
|
||||||
|
na = m_tp->nAtoms(m_spindex, m);
|
||||||
|
if (na > 0.0) {
|
||||||
|
ename = m_tp->elementName(m);
|
||||||
|
ge = LookupGe(ename);
|
||||||
|
totalSum += na * ge;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
// Add in the charge
|
||||||
|
if (m_charge_j != 0.0) {
|
||||||
|
ename = "H";
|
||||||
|
ge = LookupGe(ename);
|
||||||
|
totalSum -= m_charge_j * ge;
|
||||||
|
}
|
||||||
|
// Ok, now do the calculation. Convert to joules kmol-1
|
||||||
|
double dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3;
|
||||||
|
//! Store the result into an internal variable.
|
||||||
|
m_Mu0_tr_pr = dg + totalSum;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
}
|
}
|
||||||
|
|
|
||||||
|
|
@ -24,6 +24,8 @@ class WaterPropsIAPWS;
|
||||||
namespace Cantera {
|
namespace Cantera {
|
||||||
class XML_Node;
|
class XML_Node;
|
||||||
class VPStandardState;
|
class VPStandardState;
|
||||||
|
class PDSS_Water;
|
||||||
|
class WaterProps;
|
||||||
|
|
||||||
|
|
||||||
//! Class for pressure dependent standard states corresponding to
|
//! Class for pressure dependent standard states corresponding to
|
||||||
|
|
@ -403,8 +405,126 @@ namespace Cantera {
|
||||||
|
|
||||||
//@}
|
//@}
|
||||||
|
|
||||||
protected:
|
|
||||||
|
private:
|
||||||
|
|
||||||
|
//! Main routine that actually calculates the gibbs free energy difference
|
||||||
|
//! between the reference state at Tr, Pr and T,P
|
||||||
|
/*!
|
||||||
|
* This is eEqn. 59 in Johnson et al. (1992).
|
||||||
|
*
|
||||||
|
*/
|
||||||
|
double deltaG() const;
|
||||||
|
|
||||||
|
|
||||||
|
double electrostatic_radii_calc();
|
||||||
|
|
||||||
|
|
||||||
|
double ag(const double temp, const int ifunc = 0) const;
|
||||||
|
double bg(const double temp, const int ifunc = 0) const;
|
||||||
|
double g(const double temp, const double pres, const int ifunc = 0) const;
|
||||||
|
double f(const double temp, const double pres, const int ifunc = 0) const;
|
||||||
|
double gstar(const double temp, const double pres, const int ifunc = 0) const;
|
||||||
|
|
||||||
|
double LookupGe(const std::string& s);
|
||||||
|
void convertDGFormation();
|
||||||
|
|
||||||
|
private:
|
||||||
|
//! Water standard state calculator
|
||||||
|
/*!
|
||||||
|
* derived from the equation of state for water.
|
||||||
|
*/
|
||||||
|
PDSS_Water *m_waterSS;
|
||||||
|
|
||||||
|
//! Current value of the pressure for this object
|
||||||
|
doublereal m_pres;
|
||||||
|
|
||||||
|
//! density of standard-state water
|
||||||
|
/*!
|
||||||
|
* internal temporary variable
|
||||||
|
*/
|
||||||
|
mutable double m_densWaterSS;
|
||||||
|
|
||||||
|
/**
|
||||||
|
* Pointer to the water property calculator
|
||||||
|
*/
|
||||||
|
WaterProps *m_waterProps;
|
||||||
|
|
||||||
|
|
||||||
|
//! Born coefficient for the current ion or species
|
||||||
|
|
||||||
|
doublereal m_born_coeff_j;
|
||||||
|
|
||||||
|
//! Electrostatic radii
|
||||||
|
doublereal m_r_e_j;
|
||||||
|
|
||||||
|
|
||||||
|
//! Value of deltaG of Formation at Tr and Pr (cal gmol-1)
|
||||||
|
/*!
|
||||||
|
* Tr = 298.15 Pr = 1 atm
|
||||||
|
*
|
||||||
|
* This is the delta G for the formation reaction of the
|
||||||
|
* ion from elements in their stable state at Tr, Pr.
|
||||||
|
*/
|
||||||
|
doublereal m_deltaG_formation_tr_pr;
|
||||||
|
|
||||||
|
//! Value of deltaH of Formation at Tr and Pr (cal gmol-1)
|
||||||
|
/*!
|
||||||
|
* Tr = 298.15 Pr = 1 atm
|
||||||
|
*
|
||||||
|
* This is the delta H for the formation reaction of the
|
||||||
|
* ion from elements in their stable state at Tr, Pr.
|
||||||
|
*/
|
||||||
|
doublereal m_deltaH_formation_tr_pr;
|
||||||
|
|
||||||
|
//! Value of the Absolute Gibbs Free Energy NIST scale at tr and pr
|
||||||
|
/*!
|
||||||
|
* this is the NIST scale value of Gibbs free energy at T_r = 298.15
|
||||||
|
* and P_r = 1 atm.
|
||||||
|
*
|
||||||
|
* J kmol-1
|
||||||
|
*/
|
||||||
|
doublereal m_Mu0_tr_pr;
|
||||||
|
|
||||||
|
//! Value of S_j at Tr and Pr (cal gmol-1 K-1)
|
||||||
|
/*!
|
||||||
|
* Tr = 298.15 Pr = 1 atm
|
||||||
|
*/
|
||||||
|
doublereal m_Entrop_tr_pr;
|
||||||
|
|
||||||
|
//! a1 coefficient (cal gmol-1 bar-1)
|
||||||
|
doublereal m_a1;
|
||||||
|
|
||||||
|
//! a2 coefficient (cal gmol-1)
|
||||||
|
doublereal m_a2;
|
||||||
|
|
||||||
|
//! a3 coefficient (cal K gmol-1 bar-1)
|
||||||
|
doublereal m_a3;
|
||||||
|
|
||||||
|
//! a4 coefficient (cal K gmol-1)
|
||||||
|
doublereal m_a4;
|
||||||
|
|
||||||
|
//! c1 coefficient (cal gmol-1 K-1)
|
||||||
|
doublereal m_c1;
|
||||||
|
|
||||||
|
//! c2 coefficient (cal K gmol-1)
|
||||||
|
doublereal m_c2;
|
||||||
|
|
||||||
|
//! omega_pr_tr coefficient(cal gmol-1)
|
||||||
|
doublereal m_omega_pr_tr;
|
||||||
|
|
||||||
|
//! y = dZdT = 1/(esp*esp) desp/dT
|
||||||
|
double m_Y_pr_tr;
|
||||||
|
|
||||||
|
//double m_Y_pr_tr = -5.799E-5;
|
||||||
|
|
||||||
|
double m_Z_pr_tr;
|
||||||
|
//double m_Z_pr_tr = -0.0127803;
|
||||||
|
//! Reference pressure is 1 atm in units of bar= 1.0132
|
||||||
|
doublereal m_presR_bar;
|
||||||
|
|
||||||
|
//! Charge of the ion
|
||||||
|
doublereal m_charge_j;
|
||||||
|
|
||||||
};
|
};
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -428,6 +428,28 @@ namespace Cantera {
|
||||||
m_pres = p;
|
m_pres = p;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
// Return the volumetric thermal expansion coefficient. Units: 1/K.
|
||||||
|
/*
|
||||||
|
* The thermal expansion coefficient is defined as
|
||||||
|
* \f[
|
||||||
|
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
||||||
|
* \f]
|
||||||
|
*/
|
||||||
|
doublereal PDSS_Water::thermalExpansionCoeff() const {
|
||||||
|
doublereal pres = pressure();
|
||||||
|
doublereal val = m_sub->coeffThermExp(m_temp, pres);
|
||||||
|
return val;
|
||||||
|
}
|
||||||
|
|
||||||
|
doublereal PDSS_Water::dthermalExpansionCoeffdT() const {
|
||||||
|
doublereal pres = pressure();
|
||||||
|
double tt = m_temp - 0.04;
|
||||||
|
doublereal vald = m_sub->coeffThermExp(tt, pres);
|
||||||
|
doublereal val2 = m_sub->coeffThermExp(m_temp, pres);
|
||||||
|
doublereal val = (val2 - vald) / 0.04;
|
||||||
|
return val;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
/// critical temperature
|
/// critical temperature
|
||||||
doublereal PDSS_Water::critTemperature() const { return m_sub->Tcrit(); }
|
doublereal PDSS_Water::critTemperature() const { return m_sub->Tcrit(); }
|
||||||
|
|
|
||||||
|
|
@ -317,6 +317,24 @@ namespace Cantera {
|
||||||
*/
|
*/
|
||||||
doublereal density() const;
|
doublereal density() const;
|
||||||
|
|
||||||
|
//! Return the volumetric thermal expansion coefficient. Units: 1/K.
|
||||||
|
/*!
|
||||||
|
* The thermal expansion coefficient is defined as
|
||||||
|
* \f[
|
||||||
|
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
||||||
|
* \f]
|
||||||
|
*/
|
||||||
|
virtual doublereal thermalExpansionCoeff() const;
|
||||||
|
|
||||||
|
//! Return the derivative of the volumetric thermal expansion coefficient. Units: 1/K2.
|
||||||
|
/*!
|
||||||
|
* The thermal expansion coefficient is defined as
|
||||||
|
* \f[
|
||||||
|
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
||||||
|
* \f]
|
||||||
|
*/
|
||||||
|
virtual doublereal dthermalExpansionCoeffdT() const;
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* @}
|
* @}
|
||||||
* @name Miscellaneous properties of the standard state
|
* @name Miscellaneous properties of the standard state
|
||||||
|
|
|
||||||
|
|
@ -61,8 +61,8 @@ namespace Cantera {
|
||||||
* @todo Make sure that spDadta_node is species Data XML node by checking its name is speciesData
|
* @todo Make sure that spDadta_node is species Data XML node by checking its name is speciesData
|
||||||
*/
|
*/
|
||||||
static void getSpeciesThermoTypes(XML_Node* spData_node,
|
static void getSpeciesThermoTypes(XML_Node* spData_node,
|
||||||
int& has_nasa, int& has_shomate, int& has_simple,
|
int& has_nasa, int& has_shomate, int& has_simple,
|
||||||
int &has_other) {
|
int &has_other) {
|
||||||
const XML_Node& sparray = *spData_node;
|
const XML_Node& sparray = *spData_node;
|
||||||
std::vector<XML_Node*> sp;
|
std::vector<XML_Node*> sp;
|
||||||
|
|
||||||
|
|
@ -110,7 +110,7 @@ namespace Cantera {
|
||||||
return new GeneralSpeciesThermo();
|
return new GeneralSpeciesThermo();
|
||||||
}
|
}
|
||||||
return newSpeciesThermo(NASA*inasa
|
return newSpeciesThermo(NASA*inasa
|
||||||
+ SHOMATE*ishomate + SIMPLE*isimple);
|
+ SHOMATE*ishomate + SIMPLE*isimple);
|
||||||
}
|
}
|
||||||
|
|
||||||
SpeciesThermo* SpeciesThermoFactory::
|
SpeciesThermo* SpeciesThermoFactory::
|
||||||
|
|
@ -142,17 +142,17 @@ namespace Cantera {
|
||||||
int inasa = 0, ishomate = 0, isimple = 0, iother = 0;
|
int inasa = 0, ishomate = 0, isimple = 0, iother = 0;
|
||||||
for (int j = 0; j < n; j++) {
|
for (int j = 0; j < n; j++) {
|
||||||
try {
|
try {
|
||||||
getSpeciesThermoTypes(nodes[j], inasa, ishomate, isimple, iother);
|
getSpeciesThermoTypes(nodes[j], inasa, ishomate, isimple, iother);
|
||||||
} catch (UnknownSpeciesThermoModel) {
|
} catch (UnknownSpeciesThermoModel) {
|
||||||
iother = 1;
|
iother = 1;
|
||||||
popError();
|
popError();
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
if (iother) {
|
if (iother) {
|
||||||
return new GeneralSpeciesThermo();
|
return new GeneralSpeciesThermo();
|
||||||
}
|
}
|
||||||
return newSpeciesThermo(NASA*inasa
|
return newSpeciesThermo(NASA*inasa
|
||||||
+ SHOMATE*ishomate + SIMPLE*isimple);
|
+ SHOMATE*ishomate + SIMPLE*isimple);
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -174,7 +174,7 @@ namespace Cantera {
|
||||||
return new SpeciesThermoDuo<ShomateThermo, SimpleThermo>;
|
return new SpeciesThermoDuo<ShomateThermo, SimpleThermo>;
|
||||||
default:
|
default:
|
||||||
throw UnknownSpeciesThermo(
|
throw UnknownSpeciesThermo(
|
||||||
"SpeciesThermoFactory::newSpeciesThermo",type);
|
"SpeciesThermoFactory::newSpeciesThermo",type);
|
||||||
return 0;
|
return 0;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
@ -185,359 +185,359 @@ namespace Cantera {
|
||||||
* temperature.
|
* temperature.
|
||||||
*/
|
*/
|
||||||
void NasaThermo::checkContinuity(std::string name, double tmid, const doublereal* clow,
|
void NasaThermo::checkContinuity(std::string name, double tmid, const doublereal* clow,
|
||||||
doublereal* chigh) {
|
doublereal* chigh) {
|
||||||
|
|
||||||
// heat capacity
|
// heat capacity
|
||||||
doublereal cplow = poly4(tmid, clow);
|
doublereal cplow = poly4(tmid, clow);
|
||||||
doublereal cphigh = poly4(tmid, chigh);
|
doublereal cphigh = poly4(tmid, chigh);
|
||||||
doublereal delta = cplow - cphigh;
|
doublereal delta = cplow - cphigh;
|
||||||
if (fabs(delta/(fabs(cplow)+1.0E-4)) > 0.001) {
|
if (fabs(delta/(fabs(cplow)+1.0E-4)) > 0.001) {
|
||||||
writelog("\n\n**** WARNING ****\nFor species "+name+
|
writelog("\n\n**** WARNING ****\nFor species "+name+
|
||||||
", discontinuity in cp/R detected at Tmid = "
|
", discontinuity in cp/R detected at Tmid = "
|
||||||
+fp2str(tmid)+"\n");
|
+fp2str(tmid)+"\n");
|
||||||
writelog("\tValue computed using low-temperature polynomial: "
|
writelog("\tValue computed using low-temperature polynomial: "
|
||||||
+fp2str(cplow)+".\n");
|
+fp2str(cplow)+".\n");
|
||||||
writelog("\tValue computed using high-temperature polynomial: "
|
writelog("\tValue computed using high-temperature polynomial: "
|
||||||
+fp2str(cphigh)+".\n");
|
+fp2str(cphigh)+".\n");
|
||||||
}
|
|
||||||
|
|
||||||
// enthalpy
|
|
||||||
doublereal hrtlow = enthalpy_RT(tmid, clow);
|
|
||||||
doublereal hrthigh = enthalpy_RT(tmid, chigh);
|
|
||||||
delta = hrtlow - hrthigh;
|
|
||||||
if (fabs(delta/(fabs(hrtlow)+cplow*tmid)) > 0.001) {
|
|
||||||
writelog("\n\n**** WARNING ****\nFor species "+name+
|
|
||||||
", discontinuity in h/RT detected at Tmid = "
|
|
||||||
+fp2str(tmid)+"\n");
|
|
||||||
writelog("\tValue computed using low-temperature polynomial: "
|
|
||||||
+fp2str(hrtlow)+".\n");
|
|
||||||
writelog("\tValue computed using high-temperature polynomial: "
|
|
||||||
+fp2str(hrthigh)+".\n");
|
|
||||||
}
|
|
||||||
|
|
||||||
// entropy
|
|
||||||
doublereal srlow = entropy_R(tmid, clow);
|
|
||||||
doublereal srhigh = entropy_R(tmid, chigh);
|
|
||||||
delta = srlow - srhigh;
|
|
||||||
if (fabs(delta/(fabs(srlow)+cplow)) > 0.001) {
|
|
||||||
writelog("\n\n**** WARNING ****\nFor species "+name+
|
|
||||||
", discontinuity in s/R detected at Tmid = "
|
|
||||||
+fp2str(tmid)+"\n");
|
|
||||||
writelog("\tValue computed using low-temperature polynomial: "
|
|
||||||
+fp2str(srlow)+".\n");
|
|
||||||
writelog("\tValue computed using high-temperature polynomial: "
|
|
||||||
+fp2str(srhigh)+".\n");
|
|
||||||
}
|
|
||||||
}
|
}
|
||||||
|
|
||||||
|
// enthalpy
|
||||||
/**
|
doublereal hrtlow = enthalpy_RT(tmid, clow);
|
||||||
* Install a NASA polynomial thermodynamic property
|
doublereal hrthigh = enthalpy_RT(tmid, chigh);
|
||||||
* parameterization for species k into a SpeciesThermo instance.
|
delta = hrtlow - hrthigh;
|
||||||
* This is called by method installThermoForSpecies if a NASA
|
if (fabs(delta/(fabs(hrtlow)+cplow*tmid)) > 0.001) {
|
||||||
* block is found in the XML input.
|
writelog("\n\n**** WARNING ****\nFor species "+name+
|
||||||
*/
|
", discontinuity in h/RT detected at Tmid = "
|
||||||
static void installNasaThermoFromXML(std::string speciesName,
|
+fp2str(tmid)+"\n");
|
||||||
SpeciesThermo& sp, int k,
|
writelog("\tValue computed using low-temperature polynomial: "
|
||||||
const XML_Node* f0ptr, const XML_Node* f1ptr) {
|
+fp2str(hrtlow)+".\n");
|
||||||
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
|
writelog("\tValue computed using high-temperature polynomial: "
|
||||||
|
+fp2str(hrthigh)+".\n");
|
||||||
const XML_Node& f0 = *f0ptr;
|
|
||||||
|
|
||||||
// default to a single temperature range
|
|
||||||
bool dualRange = false;
|
|
||||||
|
|
||||||
// but if f1ptr is suppled, then it is a two-range
|
|
||||||
// parameterization
|
|
||||||
if (f1ptr) {dualRange = true;}
|
|
||||||
|
|
||||||
tmin0 = fpValue(f0["Tmin"]);
|
|
||||||
tmax0 = fpValue(f0["Tmax"]);
|
|
||||||
tmin1 = tmax0;
|
|
||||||
tmax1 = tmin1 + 0.0001;
|
|
||||||
if (dualRange) {
|
|
||||||
tmin1 = fpValue((*f1ptr)["Tmin"]);
|
|
||||||
tmax1 = fpValue((*f1ptr)["Tmax"]);
|
|
||||||
}
|
|
||||||
|
|
||||||
vector_fp c0, c1;
|
|
||||||
if (fabs(tmax0 - tmin1) < 0.01) {
|
|
||||||
// f0 has the lower T data, and f1 the higher T data
|
|
||||||
tmin = tmin0;
|
|
||||||
tmid = tmax0;
|
|
||||||
tmax = tmax1;
|
|
||||||
getFloatArray(f0.child("floatArray"), c0, false);
|
|
||||||
if (dualRange)
|
|
||||||
getFloatArray(f1ptr->child("floatArray"), c1, false);
|
|
||||||
else {
|
|
||||||
// if there is no higher range data, then copy c0 to c1.
|
|
||||||
c1.resize(7,0.0);
|
|
||||||
copy(c0.begin(), c0.end(), c1.begin());
|
|
||||||
}
|
|
||||||
}
|
|
||||||
else if (fabs(tmax1 - tmin0) < 0.01) {
|
|
||||||
// f1 has the lower T data, and f0 the higher T data
|
|
||||||
tmin = tmin1;
|
|
||||||
tmid = tmax1;
|
|
||||||
tmax = tmax0;
|
|
||||||
getFloatArray(f1ptr->child("floatArray"), c0, false);
|
|
||||||
getFloatArray(f0.child("floatArray"), c1, false);
|
|
||||||
}
|
|
||||||
else {
|
|
||||||
throw CanteraError("installNasaThermo",
|
|
||||||
"non-continuous temperature ranges.");
|
|
||||||
}
|
|
||||||
|
|
||||||
// The NasaThermo species property manager expects the
|
|
||||||
// coefficients in a different order, so rearrange them.
|
|
||||||
array_fp c(15);
|
|
||||||
c[0] = tmid;
|
|
||||||
doublereal p0 = OneAtm;
|
|
||||||
c[1] = c0[5];
|
|
||||||
c[2] = c0[6];
|
|
||||||
copy(c0.begin(), c0.begin()+5, c.begin() + 3);
|
|
||||||
c[8] = c1[5];
|
|
||||||
c[9] = c1[6];
|
|
||||||
copy(c1.begin(), c1.begin()+5, c.begin() + 10);
|
|
||||||
sp.install(speciesName, k, NASA, &c[0], tmin, tmax, p0);
|
|
||||||
}
|
}
|
||||||
|
|
||||||
|
// entropy
|
||||||
|
doublereal srlow = entropy_R(tmid, clow);
|
||||||
|
doublereal srhigh = entropy_R(tmid, chigh);
|
||||||
|
delta = srlow - srhigh;
|
||||||
|
if (fabs(delta/(fabs(srlow)+cplow)) > 0.001) {
|
||||||
|
writelog("\n\n**** WARNING ****\nFor species "+name+
|
||||||
|
", discontinuity in s/R detected at Tmid = "
|
||||||
|
+fp2str(tmid)+"\n");
|
||||||
|
writelog("\tValue computed using low-temperature polynomial: "
|
||||||
|
+fp2str(srlow)+".\n");
|
||||||
|
writelog("\tValue computed using high-temperature polynomial: "
|
||||||
|
+fp2str(srhigh)+".\n");
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/**
|
||||||
|
* Install a NASA polynomial thermodynamic property
|
||||||
|
* parameterization for species k into a SpeciesThermo instance.
|
||||||
|
* This is called by method installThermoForSpecies if a NASA
|
||||||
|
* block is found in the XML input.
|
||||||
|
*/
|
||||||
|
static void installNasaThermoFromXML(std::string speciesName,
|
||||||
|
SpeciesThermo& sp, int k,
|
||||||
|
const XML_Node* f0ptr, const XML_Node* f1ptr) {
|
||||||
|
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
|
||||||
|
|
||||||
|
const XML_Node& f0 = *f0ptr;
|
||||||
|
|
||||||
|
// default to a single temperature range
|
||||||
|
bool dualRange = false;
|
||||||
|
|
||||||
|
// but if f1ptr is suppled, then it is a two-range
|
||||||
|
// parameterization
|
||||||
|
if (f1ptr) {dualRange = true;}
|
||||||
|
|
||||||
|
tmin0 = fpValue(f0["Tmin"]);
|
||||||
|
tmax0 = fpValue(f0["Tmax"]);
|
||||||
|
tmin1 = tmax0;
|
||||||
|
tmax1 = tmin1 + 0.0001;
|
||||||
|
if (dualRange) {
|
||||||
|
tmin1 = fpValue((*f1ptr)["Tmin"]);
|
||||||
|
tmax1 = fpValue((*f1ptr)["Tmax"]);
|
||||||
|
}
|
||||||
|
|
||||||
|
vector_fp c0, c1;
|
||||||
|
if (fabs(tmax0 - tmin1) < 0.01) {
|
||||||
|
// f0 has the lower T data, and f1 the higher T data
|
||||||
|
tmin = tmin0;
|
||||||
|
tmid = tmax0;
|
||||||
|
tmax = tmax1;
|
||||||
|
getFloatArray(f0.child("floatArray"), c0, false);
|
||||||
|
if (dualRange)
|
||||||
|
getFloatArray(f1ptr->child("floatArray"), c1, false);
|
||||||
|
else {
|
||||||
|
// if there is no higher range data, then copy c0 to c1.
|
||||||
|
c1.resize(7,0.0);
|
||||||
|
copy(c0.begin(), c0.end(), c1.begin());
|
||||||
|
}
|
||||||
|
}
|
||||||
|
else if (fabs(tmax1 - tmin0) < 0.01) {
|
||||||
|
// f1 has the lower T data, and f0 the higher T data
|
||||||
|
tmin = tmin1;
|
||||||
|
tmid = tmax1;
|
||||||
|
tmax = tmax0;
|
||||||
|
getFloatArray(f1ptr->child("floatArray"), c0, false);
|
||||||
|
getFloatArray(f0.child("floatArray"), c1, false);
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
throw CanteraError("installNasaThermo",
|
||||||
|
"non-continuous temperature ranges.");
|
||||||
|
}
|
||||||
|
|
||||||
|
// The NasaThermo species property manager expects the
|
||||||
|
// coefficients in a different order, so rearrange them.
|
||||||
|
array_fp c(15);
|
||||||
|
c[0] = tmid;
|
||||||
|
doublereal p0 = OneAtm;
|
||||||
|
c[1] = c0[5];
|
||||||
|
c[2] = c0[6];
|
||||||
|
copy(c0.begin(), c0.begin()+5, c.begin() + 3);
|
||||||
|
c[8] = c1[5];
|
||||||
|
c[9] = c1[6];
|
||||||
|
copy(c1.begin(), c1.begin()+5, c.begin() + 10);
|
||||||
|
sp.install(speciesName, k, NASA, &c[0], tmin, tmax, p0);
|
||||||
|
}
|
||||||
|
|
||||||
#ifdef INCL_NASA96
|
#ifdef INCL_NASA96
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Install a NASA96 polynomial thermodynamic property
|
* Install a NASA96 polynomial thermodynamic property
|
||||||
* parameterization for species k into a SpeciesThermo instance.
|
* parameterization for species k into a SpeciesThermo instance.
|
||||||
*/
|
*/
|
||||||
static void installNasa96ThermoFromXML(std::string speciesName,
|
static void installNasa96ThermoFromXML(std::string speciesName,
|
||||||
SpeciesThermo& sp, int k,
|
SpeciesThermo& sp, int k,
|
||||||
const XML_Node* f0ptr, const XML_Node* f1ptr) {
|
const XML_Node* f0ptr, const XML_Node* f1ptr) {
|
||||||
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
|
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
|
||||||
|
|
||||||
const XML_Node& f0 = *f0ptr;
|
const XML_Node& f0 = *f0ptr;
|
||||||
bool dualRange = false;
|
bool dualRange = false;
|
||||||
if (f1ptr) {dualRange = true;}
|
if (f1ptr) {dualRange = true;}
|
||||||
tmin0 = fpValue(f0["Tmin"]);
|
tmin0 = fpValue(f0["Tmin"]);
|
||||||
tmax0 = fpValue(f0["Tmax"]);
|
tmax0 = fpValue(f0["Tmax"]);
|
||||||
tmin1 = tmax0;
|
tmin1 = tmax0;
|
||||||
tmax1 = tmin1 + 0.0001;
|
tmax1 = tmin1 + 0.0001;
|
||||||
if (dualRange) {
|
if (dualRange) {
|
||||||
tmin1 = fpValue((*f1ptr)["Tmin"]);
|
tmin1 = fpValue((*f1ptr)["Tmin"]);
|
||||||
tmax1 = fpValue((*f1ptr)["Tmax"]);
|
tmax1 = fpValue((*f1ptr)["Tmax"]);
|
||||||
}
|
|
||||||
|
|
||||||
vector_fp c0, c1;
|
|
||||||
if (fabs(tmax0 - tmin1) < 0.01) {
|
|
||||||
tmin = tmin0;
|
|
||||||
tmid = tmax0;
|
|
||||||
tmax = tmax1;
|
|
||||||
getFloatArray(f0.child("floatArray"), c0, false);
|
|
||||||
if (dualRange)
|
|
||||||
getFloatArray(f1ptr->child("floatArray"), c1, false);
|
|
||||||
else {
|
|
||||||
c1.resize(7,0.0);
|
|
||||||
copy(c0.begin(), c0.end(), c1.begin());
|
|
||||||
}
|
|
||||||
}
|
|
||||||
else if (fabs(tmax1 - tmin0) < 0.01) {
|
|
||||||
tmin = tmin1;
|
|
||||||
tmid = tmax1;
|
|
||||||
tmax = tmax0;
|
|
||||||
getFloatArray(f1ptr->child("floatArray"), c0, false);
|
|
||||||
getFloatArray(f0.child("floatArray"), c1, false);
|
|
||||||
}
|
|
||||||
else {
|
|
||||||
throw CanteraError("installNasaThermo",
|
|
||||||
"non-continuous temperature ranges.");
|
|
||||||
}
|
|
||||||
array_fp c(15);
|
|
||||||
c[0] = tmid;
|
|
||||||
doublereal p0 = OneAtm;
|
|
||||||
c[1] = c0[5];
|
|
||||||
c[2] = c0[6];
|
|
||||||
copy(c0.begin(), c0.begin()+5, c.begin() + 3);
|
|
||||||
c[8] = c1[5];
|
|
||||||
c[9] = c1[6];
|
|
||||||
copy(c1.begin(), c1.begin()+5, c.begin() + 10);
|
|
||||||
sp.install(speciesName, k, NASA, &c[0], tmin, tmax, p0);
|
|
||||||
}
|
}
|
||||||
|
|
||||||
|
vector_fp c0, c1;
|
||||||
|
if (fabs(tmax0 - tmin1) < 0.01) {
|
||||||
|
tmin = tmin0;
|
||||||
|
tmid = tmax0;
|
||||||
|
tmax = tmax1;
|
||||||
|
getFloatArray(f0.child("floatArray"), c0, false);
|
||||||
|
if (dualRange)
|
||||||
|
getFloatArray(f1ptr->child("floatArray"), c1, false);
|
||||||
|
else {
|
||||||
|
c1.resize(7,0.0);
|
||||||
|
copy(c0.begin(), c0.end(), c1.begin());
|
||||||
|
}
|
||||||
|
}
|
||||||
|
else if (fabs(tmax1 - tmin0) < 0.01) {
|
||||||
|
tmin = tmin1;
|
||||||
|
tmid = tmax1;
|
||||||
|
tmax = tmax0;
|
||||||
|
getFloatArray(f1ptr->child("floatArray"), c0, false);
|
||||||
|
getFloatArray(f0.child("floatArray"), c1, false);
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
throw CanteraError("installNasaThermo",
|
||||||
|
"non-continuous temperature ranges.");
|
||||||
|
}
|
||||||
|
array_fp c(15);
|
||||||
|
c[0] = tmid;
|
||||||
|
doublereal p0 = OneAtm;
|
||||||
|
c[1] = c0[5];
|
||||||
|
c[2] = c0[6];
|
||||||
|
copy(c0.begin(), c0.begin()+5, c.begin() + 3);
|
||||||
|
c[8] = c1[5];
|
||||||
|
c[9] = c1[6];
|
||||||
|
copy(c1.begin(), c1.begin()+5, c.begin() + 10);
|
||||||
|
sp.install(speciesName, k, NASA, &c[0], tmin, tmax, p0);
|
||||||
|
}
|
||||||
|
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Install a Shomate polynomial thermodynamic property
|
* Install a Shomate polynomial thermodynamic property
|
||||||
* parameterization for species k.
|
* parameterization for species k.
|
||||||
*/
|
*/
|
||||||
static void installShomateThermoFromXML(std::string speciesName,
|
static void installShomateThermoFromXML(std::string speciesName,
|
||||||
SpeciesThermo& sp, int k,
|
|
||||||
const XML_Node* f0ptr, const XML_Node* f1ptr) {
|
|
||||||
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
|
|
||||||
|
|
||||||
const XML_Node& f0 = *f0ptr;
|
|
||||||
bool dualRange = false;
|
|
||||||
if (f1ptr) {dualRange = true;}
|
|
||||||
tmin0 = fpValue(f0["Tmin"]);
|
|
||||||
tmax0 = fpValue(f0["Tmax"]);
|
|
||||||
tmin1 = tmax0;
|
|
||||||
tmax1 = tmin1 + 0.0001;
|
|
||||||
if (dualRange) {
|
|
||||||
tmin1 = fpValue((*f1ptr)["Tmin"]);
|
|
||||||
tmax1 = fpValue((*f1ptr)["Tmax"]);
|
|
||||||
}
|
|
||||||
|
|
||||||
vector_fp c0, c1;
|
|
||||||
if (fabs(tmax0 - tmin1) < 0.01) {
|
|
||||||
tmin = tmin0;
|
|
||||||
tmid = tmax0;
|
|
||||||
tmax = tmax1;
|
|
||||||
getFloatArray(f0.child("floatArray"), c0, false);
|
|
||||||
if (dualRange)
|
|
||||||
getFloatArray(f1ptr->child("floatArray"), c1, false);
|
|
||||||
else {
|
|
||||||
c1.resize(7,0.0);
|
|
||||||
copy(c0.begin(), c0.begin()+7, c1.begin());
|
|
||||||
}
|
|
||||||
}
|
|
||||||
else if (fabs(tmax1 - tmin0) < 0.01) {
|
|
||||||
tmin = tmin1;
|
|
||||||
tmid = tmax1;
|
|
||||||
tmax = tmax0;
|
|
||||||
getFloatArray(f1ptr->child("floatArray"), c0, false);
|
|
||||||
getFloatArray(f0.child("floatArray"), c1, false);
|
|
||||||
}
|
|
||||||
else {
|
|
||||||
throw CanteraError("installShomateThermoFromXML",
|
|
||||||
"non-continuous temperature ranges.");
|
|
||||||
}
|
|
||||||
array_fp c(15);
|
|
||||||
c[0] = tmid;
|
|
||||||
doublereal p0 = OneAtm;
|
|
||||||
copy(c0.begin(), c0.begin()+7, c.begin() + 1);
|
|
||||||
copy(c1.begin(), c1.begin()+7, c.begin() + 8);
|
|
||||||
sp.install(speciesName, k, SHOMATE, &c[0], tmin, tmax, p0);
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Install a constant-cp thermodynamic property
|
|
||||||
* parameterization for species k.
|
|
||||||
*/
|
|
||||||
static void installSimpleThermoFromXML(std::string speciesName,
|
|
||||||
SpeciesThermo& sp, int k,
|
|
||||||
const XML_Node& f) {
|
|
||||||
doublereal tmin, tmax;
|
|
||||||
tmin = fpValue(f["Tmin"]);
|
|
||||||
tmax = fpValue(f["Tmax"]);
|
|
||||||
if (tmax == 0.0) tmax = 1.0e30;
|
|
||||||
|
|
||||||
vector_fp c(4);
|
|
||||||
c[0] = getFloat(f, "t0", "-");
|
|
||||||
c[1] = getFloat(f, "h0", "-");
|
|
||||||
c[2] = getFloat(f, "s0", "-");
|
|
||||||
c[3] = getFloat(f, "cp0", "-");
|
|
||||||
doublereal p0 = OneAtm;
|
|
||||||
sp.install(speciesName, k, SIMPLE, &c[0], tmin, tmax, p0);
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Install a NASA9 polynomial thermodynamic property
|
|
||||||
* parameterization for species k into a SpeciesThermo instance.
|
|
||||||
* This is called by method installThermoForSpecies if a NASA9
|
|
||||||
* block is found in the XML input.
|
|
||||||
*/
|
|
||||||
static void installNasa9ThermoFromXML(std::string speciesName,
|
|
||||||
SpeciesThermo& sp, int k,
|
SpeciesThermo& sp, int k,
|
||||||
const std::vector<XML_Node*>& tp)
|
const XML_Node* f0ptr, const XML_Node* f1ptr) {
|
||||||
{
|
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
|
||||||
const XML_Node * fptr = tp[0];
|
|
||||||
int nRegTmp = tp.size();
|
|
||||||
int nRegions = 0;
|
|
||||||
vector_fp cPoly;
|
|
||||||
Nasa9Poly1 *np_ptr = 0;
|
|
||||||
std::vector<Nasa9Poly1 *> regionPtrs;
|
|
||||||
doublereal tmin, tmax, pref;
|
|
||||||
// Loop over all of the possible temperature regions
|
|
||||||
for (int i = 0; i < nRegTmp; i++) {
|
|
||||||
fptr = tp[i];
|
|
||||||
if (fptr) {
|
|
||||||
if (fptr->name() == "NASA9") {
|
|
||||||
if (fptr->hasChild("floatArray")) {
|
|
||||||
|
|
||||||
tmin = fpValue((*fptr)["Tmin"]);
|
const XML_Node& f0 = *f0ptr;
|
||||||
tmax = fpValue((*fptr)["Tmax"]);
|
bool dualRange = false;
|
||||||
pref = fpValue((*fptr)["P0"]);
|
if (f1ptr) {dualRange = true;}
|
||||||
|
tmin0 = fpValue(f0["Tmin"]);
|
||||||
|
tmax0 = fpValue(f0["Tmax"]);
|
||||||
|
tmin1 = tmax0;
|
||||||
|
tmax1 = tmin1 + 0.0001;
|
||||||
|
if (dualRange) {
|
||||||
|
tmin1 = fpValue((*f1ptr)["Tmin"]);
|
||||||
|
tmax1 = fpValue((*f1ptr)["Tmax"]);
|
||||||
|
}
|
||||||
|
|
||||||
getFloatArray(fptr->child("floatArray"), cPoly, false);
|
vector_fp c0, c1;
|
||||||
if (cPoly.size() != 9) {
|
if (fabs(tmax0 - tmin1) < 0.01) {
|
||||||
throw CanteraError("installNasa9ThermoFromXML",
|
tmin = tmin0;
|
||||||
"Expected 9 coeff polynomial");
|
tmid = tmax0;
|
||||||
}
|
tmax = tmax1;
|
||||||
np_ptr = new Nasa9Poly1(k, tmin, tmax, pref,
|
getFloatArray(f0.child("floatArray"), c0, false);
|
||||||
DATA_PTR(cPoly));
|
if (dualRange)
|
||||||
regionPtrs.push_back(np_ptr);
|
getFloatArray(f1ptr->child("floatArray"), c1, false);
|
||||||
nRegions++;
|
else {
|
||||||
}
|
c1.resize(7,0.0);
|
||||||
}
|
copy(c0.begin(), c0.begin()+7, c1.begin());
|
||||||
|
}
|
||||||
|
}
|
||||||
|
else if (fabs(tmax1 - tmin0) < 0.01) {
|
||||||
|
tmin = tmin1;
|
||||||
|
tmid = tmax1;
|
||||||
|
tmax = tmax0;
|
||||||
|
getFloatArray(f1ptr->child("floatArray"), c0, false);
|
||||||
|
getFloatArray(f0.child("floatArray"), c1, false);
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
throw CanteraError("installShomateThermoFromXML",
|
||||||
|
"non-continuous temperature ranges.");
|
||||||
|
}
|
||||||
|
array_fp c(15);
|
||||||
|
c[0] = tmid;
|
||||||
|
doublereal p0 = OneAtm;
|
||||||
|
copy(c0.begin(), c0.begin()+7, c.begin() + 1);
|
||||||
|
copy(c1.begin(), c1.begin()+7, c.begin() + 8);
|
||||||
|
sp.install(speciesName, k, SHOMATE, &c[0], tmin, tmax, p0);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
/**
|
||||||
|
* Install a constant-cp thermodynamic property
|
||||||
|
* parameterization for species k.
|
||||||
|
*/
|
||||||
|
static void installSimpleThermoFromXML(std::string speciesName,
|
||||||
|
SpeciesThermo& sp, int k,
|
||||||
|
const XML_Node& f) {
|
||||||
|
doublereal tmin, tmax;
|
||||||
|
tmin = fpValue(f["Tmin"]);
|
||||||
|
tmax = fpValue(f["Tmax"]);
|
||||||
|
if (tmax == 0.0) tmax = 1.0e30;
|
||||||
|
|
||||||
|
vector_fp c(4);
|
||||||
|
c[0] = getFloat(f, "t0", "-");
|
||||||
|
c[1] = getFloat(f, "h0", "-");
|
||||||
|
c[2] = getFloat(f, "s0", "-");
|
||||||
|
c[3] = getFloat(f, "cp0", "-");
|
||||||
|
doublereal p0 = OneAtm;
|
||||||
|
sp.install(speciesName, k, SIMPLE, &c[0], tmin, tmax, p0);
|
||||||
|
}
|
||||||
|
|
||||||
|
/**
|
||||||
|
* Install a NASA9 polynomial thermodynamic property
|
||||||
|
* parameterization for species k into a SpeciesThermo instance.
|
||||||
|
* This is called by method installThermoForSpecies if a NASA9
|
||||||
|
* block is found in the XML input.
|
||||||
|
*/
|
||||||
|
static void installNasa9ThermoFromXML(std::string speciesName,
|
||||||
|
SpeciesThermo& sp, int k,
|
||||||
|
const std::vector<XML_Node*>& tp)
|
||||||
|
{
|
||||||
|
const XML_Node * fptr = tp[0];
|
||||||
|
int nRegTmp = tp.size();
|
||||||
|
int nRegions = 0;
|
||||||
|
vector_fp cPoly;
|
||||||
|
Nasa9Poly1 *np_ptr = 0;
|
||||||
|
std::vector<Nasa9Poly1 *> regionPtrs;
|
||||||
|
doublereal tmin, tmax, pref;
|
||||||
|
// Loop over all of the possible temperature regions
|
||||||
|
for (int i = 0; i < nRegTmp; i++) {
|
||||||
|
fptr = tp[i];
|
||||||
|
if (fptr) {
|
||||||
|
if (fptr->name() == "NASA9") {
|
||||||
|
if (fptr->hasChild("floatArray")) {
|
||||||
|
|
||||||
|
tmin = fpValue((*fptr)["Tmin"]);
|
||||||
|
tmax = fpValue((*fptr)["Tmax"]);
|
||||||
|
pref = fpValue((*fptr)["P0"]);
|
||||||
|
|
||||||
|
getFloatArray(fptr->child("floatArray"), cPoly, false);
|
||||||
|
if (cPoly.size() != 9) {
|
||||||
|
throw CanteraError("installNasa9ThermoFromXML",
|
||||||
|
"Expected 9 coeff polynomial");
|
||||||
|
}
|
||||||
|
np_ptr = new Nasa9Poly1(k, tmin, tmax, pref,
|
||||||
|
DATA_PTR(cPoly));
|
||||||
|
regionPtrs.push_back(np_ptr);
|
||||||
|
nRegions++;
|
||||||
|
}
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
if (nRegions == 0) {
|
|
||||||
throw UnknownSpeciesThermoModel("installThermoForSpecies",
|
|
||||||
speciesName, " " );
|
|
||||||
} else if (nRegions == 1) {
|
|
||||||
sp.install_STIT(np_ptr);
|
|
||||||
} else {
|
|
||||||
Nasa9PolyMultiTempRegion* npMulti_ptr = new Nasa9PolyMultiTempRegion(regionPtrs);
|
|
||||||
sp.install_STIT(npMulti_ptr);
|
|
||||||
}
|
|
||||||
}
|
}
|
||||||
|
if (nRegions == 0) {
|
||||||
|
throw UnknownSpeciesThermoModel("installThermoForSpecies",
|
||||||
|
speciesName, " " );
|
||||||
|
} else if (nRegions == 1) {
|
||||||
|
sp.install_STIT(np_ptr);
|
||||||
|
} else {
|
||||||
|
Nasa9PolyMultiTempRegion* npMulti_ptr = new Nasa9PolyMultiTempRegion(regionPtrs);
|
||||||
|
sp.install_STIT(npMulti_ptr);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Install an Adsorbate thermodynamic property
|
* Install an Adsorbate thermodynamic property
|
||||||
* parameterization for species k into a SpeciesThermo instance.
|
* parameterization for species k into a SpeciesThermo instance.
|
||||||
* This is called by method installThermoForSpecies if a NASA9
|
* This is called by method installThermoForSpecies if a NASA9
|
||||||
* block is found in the XML input.
|
* block is found in the XML input.
|
||||||
*/
|
*/
|
||||||
#ifdef WITH_ADSORBATE
|
#ifdef WITH_ADSORBATE
|
||||||
static void installAdsorbateThermoFromXML(std::string speciesName,
|
static void installAdsorbateThermoFromXML(std::string speciesName,
|
||||||
SpeciesThermo& sp, int k,
|
SpeciesThermo& sp, int k,
|
||||||
const XML_Node& f) {
|
const XML_Node& f) {
|
||||||
vector_fp freqs;
|
vector_fp freqs;
|
||||||
doublereal tmin, tmax, pref;
|
doublereal tmin, tmax, pref;
|
||||||
int nfreq = 0;
|
int nfreq = 0;
|
||||||
tmin = fpValue(f["Tmin"]);
|
tmin = fpValue(f["Tmin"]);
|
||||||
tmax = fpValue(f["Tmax"]);
|
tmax = fpValue(f["Tmax"]);
|
||||||
pref = fpValue(f["P0"]);
|
pref = fpValue(f["P0"]);
|
||||||
if (tmax == 0.0) tmax = 1.0e30;
|
if (tmax == 0.0) tmax = 1.0e30;
|
||||||
|
|
||||||
if (f.hasChild("floatArray")) {
|
if (f.hasChild("floatArray")) {
|
||||||
getFloatArray(f.child("floatArray"), freqs, false);
|
getFloatArray(f.child("floatArray"), freqs, false);
|
||||||
nfreq = freqs.size();
|
nfreq = freqs.size();
|
||||||
}
|
|
||||||
for (int n = 0; n < nfreq; n++) {
|
|
||||||
freqs[n] *= 3.0e10;
|
|
||||||
}
|
|
||||||
vector_fp coeffs(nfreq + 2);
|
|
||||||
coeffs[0] = nfreq;
|
|
||||||
coeffs[1] = getFloat(f, "binding_energy", "-");
|
|
||||||
copy(freqs.begin(), freqs.end(), coeffs.begin() + 2);
|
|
||||||
//posc = new Adsorbate(k, tmin, tmax, pref,
|
|
||||||
// DATA_PTR(coeffs));
|
|
||||||
(&sp)->install(speciesName, k, ADSORBATE, &coeffs[0], tmin, tmax, pref);
|
|
||||||
}
|
}
|
||||||
|
for (int n = 0; n < nfreq; n++) {
|
||||||
|
freqs[n] *= 3.0e10;
|
||||||
|
}
|
||||||
|
vector_fp coeffs(nfreq + 2);
|
||||||
|
coeffs[0] = nfreq;
|
||||||
|
coeffs[1] = getFloat(f, "binding_energy", "-");
|
||||||
|
copy(freqs.begin(), freqs.end(), coeffs.begin() + 2);
|
||||||
|
//posc = new Adsorbate(k, tmin, tmax, pref,
|
||||||
|
// DATA_PTR(coeffs));
|
||||||
|
(&sp)->install(speciesName, k, ADSORBATE, &coeffs[0], tmin, tmax, pref);
|
||||||
|
}
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
/**
|
/**
|
||||||
* Install a species thermodynamic property parameterization
|
* Install a species thermodynamic property parameterization
|
||||||
* for one species into a species thermo manager.
|
* for one species into a species thermo manager.
|
||||||
* @param k species number
|
* @param k species number
|
||||||
* @param s XML node specifying species
|
* @param s XML node specifying species
|
||||||
* @param spthermo species thermo manager
|
* @param spthermo species thermo manager
|
||||||
* @param phaseNode_ptr Optional Pointer to the XML phase
|
* @param phaseNode_ptr Optional Pointer to the XML phase
|
||||||
* information for the phase in which the species
|
* information for the phase in which the species
|
||||||
* resides
|
* resides
|
||||||
*/
|
*/
|
||||||
void SpeciesThermoFactory::
|
void SpeciesThermoFactory::
|
||||||
installThermoForSpecies(int k, const XML_Node& s,
|
installThermoForSpecies(int k, const XML_Node& s,
|
||||||
SpeciesThermo& spthermo,
|
SpeciesThermo& spthermo,
|
||||||
|
|
@ -572,6 +572,9 @@ namespace Cantera {
|
||||||
else if (f->name() == "NASA9") {
|
else if (f->name() == "NASA9") {
|
||||||
installNasa9ThermoFromXML(s["name"], spthermo, k, tp);
|
installNasa9ThermoFromXML(s["name"], spthermo, k, tp);
|
||||||
}
|
}
|
||||||
|
// else if (f->name() == "HKFT") {
|
||||||
|
// installHKFTThermoFromXML(s["name"], spthermo, k, tp);
|
||||||
|
//}
|
||||||
#ifdef WITH_ADSORBATE
|
#ifdef WITH_ADSORBATE
|
||||||
else if (f->name() == "adsorbate") {
|
else if (f->name() == "adsorbate") {
|
||||||
installAdsorbateThermoFromXML(s["name"], spthermo, k, *f);
|
installAdsorbateThermoFromXML(s["name"], spthermo, k, *f);
|
||||||
|
|
|
||||||
|
|
@ -84,29 +84,62 @@ namespace Cantera {
|
||||||
sparray.getChildren("species",sp);
|
sparray.getChildren("species",sp);
|
||||||
size_t n, ns = sp.size();
|
size_t n, ns = sp.size();
|
||||||
for (n = 0; n < ns; n++) {
|
for (n = 0; n < ns; n++) {
|
||||||
|
bool ifound = false;
|
||||||
XML_Node* spNode = sp[n];
|
XML_Node* spNode = sp[n];
|
||||||
if (spNode->hasChild("standardState")) {
|
if (spNode->hasChild("standardState")) {
|
||||||
const XML_Node& ssN = sp[n]->child("standardState");
|
const XML_Node& ssN = sp[n]->child("standardState");
|
||||||
string mm = ssN["model"];
|
string mm = ssN["model"];
|
||||||
if (mm == "waterIAPWS" || mm == "waterPDSS") {
|
if (mm == "waterIAPWS" || mm == "waterPDSS") {
|
||||||
has_water++;
|
has_water++;
|
||||||
|
ifound = true;
|
||||||
}
|
}
|
||||||
} else {
|
if (mm == "HKFT") {
|
||||||
|
has_hptx++;
|
||||||
|
ifound = true;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (!ifound) {
|
||||||
if (spNode->hasChild("thermo")) {
|
if (spNode->hasChild("thermo")) {
|
||||||
const XML_Node& th = sp[n]->child("thermo");
|
const XML_Node& th = sp[n]->child("thermo");
|
||||||
if (th.hasChild("NASA")) has_nasa = 1;
|
if (th.hasChild("NASA")) {
|
||||||
if (th.hasChild("Shomate")) has_shomate = 1;
|
has_nasa++;
|
||||||
if (th.hasChild("const_cp")) has_simple = 1;
|
ifound = true;
|
||||||
if (th.hasChild("poly")) {
|
}
|
||||||
if (th.child("poly")["order"] == "1") has_simple = 1;
|
if (th.hasChild("Shomate")) {
|
||||||
else throw CanteraError("newSpeciesThermo",
|
has_shomate++;
|
||||||
"poly with order > 1 not yet supported");
|
ifound = true;
|
||||||
|
}
|
||||||
|
if (th.hasChild("const_cp")){
|
||||||
|
has_simple = 1;
|
||||||
|
ifound = true;
|
||||||
|
}
|
||||||
|
if (th.hasChild("poly")) {
|
||||||
|
if (th.child("poly")["order"] == "1") {
|
||||||
|
has_simple = 1;
|
||||||
|
ifound = true;
|
||||||
|
} else throw CanteraError("newSpeciesThermo",
|
||||||
|
"poly with order > 1 not yet supported");
|
||||||
|
}
|
||||||
|
if (th.hasChild("Mu0")) {
|
||||||
|
has_other++;
|
||||||
|
ifound = true;
|
||||||
|
}
|
||||||
|
if (th.hasChild("NASA9")) {
|
||||||
|
has_other++;
|
||||||
|
ifound = true;
|
||||||
|
}
|
||||||
|
if (th.hasChild("NASA9MULTITEMP")) {
|
||||||
|
has_other++;
|
||||||
|
ifound = true;
|
||||||
|
}
|
||||||
|
if (th.hasChild("adsorbate")) {
|
||||||
|
has_other++;
|
||||||
|
ifound = true;
|
||||||
|
}
|
||||||
|
if (th.hasChild("HKFT")) {
|
||||||
|
has_hptx++;
|
||||||
|
ifound = true;
|
||||||
}
|
}
|
||||||
if (th.hasChild("Mu0")) has_other = 1;
|
|
||||||
if (th.hasChild("NASA9")) has_other = 1;
|
|
||||||
if (th.hasChild("NASA9MULTITEMP")) has_other = 1;
|
|
||||||
if (th.hasChild("adsorbate")) has_other = 1;
|
|
||||||
} else {
|
} else {
|
||||||
throw UnknownVPSSMgrModel("getVPSSMgrTypes:",
|
throw UnknownVPSSMgrModel("getVPSSMgrTypes:",
|
||||||
spNode->attrib("name"));
|
spNode->attrib("name"));
|
||||||
|
|
|
||||||
|
|
@ -30,6 +30,7 @@
|
||||||
#include "PDSS_IdealGas.h"
|
#include "PDSS_IdealGas.h"
|
||||||
#include "PDSS_Water.h"
|
#include "PDSS_Water.h"
|
||||||
#include "PDSS_ConstVol.h"
|
#include "PDSS_ConstVol.h"
|
||||||
|
#include "PDSS_HKFT.h"
|
||||||
|
|
||||||
using namespace std;
|
using namespace std;
|
||||||
|
|
||||||
|
|
@ -133,6 +134,9 @@ namespace Cantera {
|
||||||
} else if (model == "waterIAPWS" || model == "waterPDSS") {
|
} else if (model == "waterIAPWS" || model == "waterPDSS") {
|
||||||
doST = false;
|
doST = false;
|
||||||
kPDSS = new PDSS_Water();
|
kPDSS = new PDSS_Water();
|
||||||
|
} else if (model == "HKFT") {
|
||||||
|
doST = false;
|
||||||
|
kPDSS = new PDSS_HKFT(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
|
||||||
} else {
|
} else {
|
||||||
throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
|
throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
|
||||||
"unknown");
|
"unknown");
|
||||||
|
|
|
||||||
|
|
@ -28,6 +28,7 @@
|
||||||
#include "xml.h"
|
#include "xml.h"
|
||||||
#include "VPStandardStateTP.h"
|
#include "VPStandardStateTP.h"
|
||||||
#include "PDSS_Water.h"
|
#include "PDSS_Water.h"
|
||||||
|
#include "PDSS_HKFT.h"
|
||||||
|
|
||||||
using namespace std;
|
using namespace std;
|
||||||
|
|
||||||
|
|
@ -46,7 +47,7 @@ namespace Cantera {
|
||||||
|
|
||||||
VPSSMgr_Water_HKFT::~VPSSMgr_Water_HKFT()
|
VPSSMgr_Water_HKFT::~VPSSMgr_Water_HKFT()
|
||||||
{
|
{
|
||||||
delete m_waterSS;
|
// m_waterSS is owned by VPStandardState
|
||||||
}
|
}
|
||||||
|
|
||||||
VPSSMgr_Water_HKFT::VPSSMgr_Water_HKFT(const VPSSMgr_Water_HKFT &right) :
|
VPSSMgr_Water_HKFT::VPSSMgr_Water_HKFT(const VPSSMgr_Water_HKFT &right) :
|
||||||
|
|
@ -167,14 +168,6 @@ namespace Cantera {
|
||||||
void VPSSMgr_Water_HKFT::_updateStandardStateThermo() {
|
void VPSSMgr_Water_HKFT::_updateStandardStateThermo() {
|
||||||
doublereal RT = GasConstant * m_tlast;
|
doublereal RT = GasConstant * m_tlast;
|
||||||
doublereal del_pRT = (m_plast - m_p0) / (RT);
|
doublereal del_pRT = (m_plast - m_p0) / (RT);
|
||||||
|
|
||||||
for (int k = 1; k < m_kk; k++) {
|
|
||||||
m_hss_RT[k] = m_h0_RT[k] + del_pRT * m_Vss[k];
|
|
||||||
m_cpss_R[k] = m_cp0_R[k];
|
|
||||||
m_sss_R[k] = m_s0_R[k];
|
|
||||||
m_gss_RT[k] = m_hss_RT[k] - m_sss_R[k];
|
|
||||||
// m_Vss[k] constant
|
|
||||||
}
|
|
||||||
// Do the water
|
// Do the water
|
||||||
m_waterSS->setState_TP(m_tlast, m_plast);
|
m_waterSS->setState_TP(m_tlast, m_plast);
|
||||||
m_hss_RT[0] = (m_waterSS->enthalpy_mole())/ RT;
|
m_hss_RT[0] = (m_waterSS->enthalpy_mole())/ RT;
|
||||||
|
|
@ -182,6 +175,18 @@ namespace Cantera {
|
||||||
m_cpss_R[0] = (m_waterSS->cp_mole()) / GasConstant;
|
m_cpss_R[0] = (m_waterSS->cp_mole()) / GasConstant;
|
||||||
m_gss_RT[0] = (m_hss_RT[0] - m_sss_R[0]);
|
m_gss_RT[0] = (m_hss_RT[0] - m_sss_R[0]);
|
||||||
m_Vss[0] = (m_waterSS->density()) / m_vptp_ptr->molecularWeight(0);
|
m_Vss[0] = (m_waterSS->density()) / m_vptp_ptr->molecularWeight(0);
|
||||||
|
|
||||||
|
for (int k = 1; k < m_kk; k++) {
|
||||||
|
PDSS_HKFT *ps = (PDSS_HKFT *) m_vptp_ptr->providePDSS(k);
|
||||||
|
ps->setState_TP(m_tlast, m_plast);
|
||||||
|
m_hss_RT[k] = m_h0_RT[k] + del_pRT * m_Vss[k];
|
||||||
|
m_cpss_R[k] = m_cp0_R[k];
|
||||||
|
m_sss_R[k] = m_s0_R[k];
|
||||||
|
|
||||||
|
m_gss_RT[k] = ps->gibbs_mole() / RT;
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
}
|
}
|
||||||
|
|
||||||
void VPSSMgr_Water_HKFT::initThermo() {
|
void VPSSMgr_Water_HKFT::initThermo() {
|
||||||
|
|
@ -214,20 +219,25 @@ namespace Cantera {
|
||||||
throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
|
throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
|
||||||
"no standardState Node for species " + s->name());
|
"no standardState Node for species " + s->name());
|
||||||
}
|
}
|
||||||
std::string model = (*ss)["model"];
|
std::string model = lowercase((*ss)["model"]);
|
||||||
if (model != "constant_incompressible") {
|
if (model != "hkft") {
|
||||||
throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
|
throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
|
||||||
"standardState model for species isn't constant_incompressible: " + s->name());
|
"standardState model for species isn't hkft: " + s->name());
|
||||||
}
|
}
|
||||||
m_Vss[k] = getFloat(*ss, "molarVolume", "-");
|
// m_Vss[k] = getFloat(*ss, "molarVolume", "-");
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
PDSS *
|
PDSS *
|
||||||
VPSSMgr_Water_HKFT::createInstallPDSS(int k, const XML_Node& speciesNode,
|
VPSSMgr_Water_HKFT::createInstallPDSS(int k, const XML_Node& speciesNode,
|
||||||
const XML_Node *phaseNode_ptr) {
|
const XML_Node *phaseNode_ptr) {
|
||||||
VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
|
PDSS *kPDSS = 0;
|
||||||
|
|
||||||
|
const XML_Node *ss = speciesNode.findByName("standardState");
|
||||||
|
if (!ss) {
|
||||||
|
throw CanteraError("VPSSMgr_Water_HKFT::installSpecies",
|
||||||
|
"no standardState Node for species " + speciesNode.name());
|
||||||
|
}
|
||||||
// Will have to do something for water
|
// Will have to do something for water
|
||||||
// -> make sure it's species 0
|
// -> make sure it's species 0
|
||||||
// -> make sure it's designated as a real water EOS
|
// -> make sure it's designated as a real water EOS
|
||||||
|
|
@ -237,33 +247,28 @@ namespace Cantera {
|
||||||
throw CanteraError("VPSSMgr_Water_HKFT::installSpecies",
|
throw CanteraError("VPSSMgr_Water_HKFT::installSpecies",
|
||||||
"h2o wrong name: " + xn);
|
"h2o wrong name: " + xn);
|
||||||
}
|
}
|
||||||
const XML_Node *ss = speciesNode.findByName("standardState");
|
|
||||||
std::string model = (*ss)["model"];
|
std::string model = (*ss)["model"];
|
||||||
if (model != "waterIAPSS" && model != "waterPDSS") {
|
if (model != "waterIAPWS" && model != "waterPDSS") {
|
||||||
throw CanteraError("VPSSMgr_Water_HKFT::installSpecies",
|
throw CanteraError("VPSSMgr_Water_HKFT::installSpecies",
|
||||||
"wrong SS mode: " + model);
|
"wrong SS mode: " + model);
|
||||||
}
|
}
|
||||||
|
VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
|
||||||
if (m_waterSS) delete m_waterSS;
|
if (m_waterSS) delete m_waterSS;
|
||||||
m_waterSS = new PDSS_Water(m_vptp_ptr, 0);
|
m_waterSS = new PDSS_Water(m_vptp_ptr, 0);
|
||||||
|
kPDSS = m_waterSS;
|
||||||
} else {
|
} else {
|
||||||
|
|
||||||
const XML_Node *ss = speciesNode.findByName("standardState");
|
|
||||||
if (!ss) {
|
|
||||||
throw CanteraError("VPSSMgr_Water_HKFT::installSpecies",
|
|
||||||
"no standardState Node for species " + speciesNode.name());
|
|
||||||
}
|
|
||||||
std::string model = (*ss)["model"];
|
std::string model = (*ss)["model"];
|
||||||
if (model != "constant_incompressible") {
|
if (model != "HKFT") {
|
||||||
throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
|
throw CanteraError("VPSSMgr_Water_HKFT::initThermoXML",
|
||||||
"standardState model for species isn't "
|
"standardState model for species isn't "
|
||||||
"constant_incompressible: " + speciesNode.name());
|
"HKFT: " + speciesNode.name());
|
||||||
}
|
}
|
||||||
if ((int) m_Vss.size() < k+1) {
|
|
||||||
m_Vss.resize(k+1, 0.0);
|
kPDSS = new PDSS_HKFT(m_vptp_ptr, k, speciesNode, *phaseNode_ptr, true);
|
||||||
}
|
|
||||||
m_Vss[k] = getFloat(*ss, "molarVolume", "-");
|
|
||||||
}
|
}
|
||||||
return 0;
|
return kPDSS;
|
||||||
}
|
}
|
||||||
|
|
||||||
PDSS_enumType VPSSMgr_Water_HKFT::reportPDSSType(int k) const {
|
PDSS_enumType VPSSMgr_Water_HKFT::reportPDSSType(int k) const {
|
||||||
|
|
|
||||||
|
|
@ -1,465 +0,0 @@
|
||||||
/**
|
|
||||||
* @file WaterPDSS.cpp
|
|
||||||
*
|
|
||||||
*/
|
|
||||||
/*
|
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
|
||||||
* U.S. Government retains certain rights in this software.
|
|
||||||
*/
|
|
||||||
/*
|
|
||||||
* $Id$
|
|
||||||
*/
|
|
||||||
#include "ct_defs.h"
|
|
||||||
#include "xml.h"
|
|
||||||
#include "ctml.h"
|
|
||||||
#include "WaterPDSS.h"
|
|
||||||
#include "WaterPropsIAPWS.h"
|
|
||||||
//#include "importCTML.h"
|
|
||||||
#include "ThermoFactory.h"
|
|
||||||
#include <math.h>
|
|
||||||
|
|
||||||
|
|
||||||
#include "ThermoPhase.h"
|
|
||||||
|
|
||||||
namespace Cantera {
|
|
||||||
/**
|
|
||||||
* Basic list of constructors and duplicators
|
|
||||||
*/
|
|
||||||
WaterPDSS::WaterPDSS() :
|
|
||||||
PDSS(),
|
|
||||||
m_sub(0),
|
|
||||||
m_temp(0.0),
|
|
||||||
m_dens(0.0),
|
|
||||||
m_iState(-3000),
|
|
||||||
EW_Offset(0.0),
|
|
||||||
SW_Offset(0.0),
|
|
||||||
m_verbose(0),
|
|
||||||
m_allowGasPhase(false)
|
|
||||||
{
|
|
||||||
m_sub = new WaterPropsIAPWS();
|
|
||||||
m_spthermo = 0;
|
|
||||||
}
|
|
||||||
|
|
||||||
WaterPDSS::WaterPDSS(ThermoPhase *tp, int spindex) :
|
|
||||||
PDSS(tp, spindex),
|
|
||||||
m_sub(0),
|
|
||||||
m_temp(0.0),
|
|
||||||
m_dens(0.0),
|
|
||||||
m_iState(-3000),
|
|
||||||
EW_Offset(0.0),
|
|
||||||
SW_Offset(0.0),
|
|
||||||
m_verbose(0),
|
|
||||||
m_allowGasPhase(false)
|
|
||||||
{
|
|
||||||
m_sub = new WaterPropsIAPWS();
|
|
||||||
constructPDSS(tp, spindex);
|
|
||||||
m_spthermo = 0;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
WaterPDSS::WaterPDSS(ThermoPhase *tp, int spindex,
|
|
||||||
std::string inputFile, std::string id) :
|
|
||||||
PDSS(tp, spindex),
|
|
||||||
m_sub(0),
|
|
||||||
m_temp(0.0),
|
|
||||||
m_dens(0.0),
|
|
||||||
m_iState(-3000),
|
|
||||||
EW_Offset(0.0),
|
|
||||||
SW_Offset(0.0),
|
|
||||||
m_verbose(0),
|
|
||||||
m_allowGasPhase(false)
|
|
||||||
{
|
|
||||||
m_sub = new WaterPropsIAPWS();
|
|
||||||
constructPDSSFile(tp, spindex, inputFile, id);
|
|
||||||
m_spthermo = 0;
|
|
||||||
}
|
|
||||||
|
|
||||||
WaterPDSS::WaterPDSS(ThermoPhase *tp, int spindex,
|
|
||||||
XML_Node& phaseRoot, std::string id) :
|
|
||||||
PDSS(tp, spindex),
|
|
||||||
m_sub(0),
|
|
||||||
m_temp(0.0),
|
|
||||||
m_dens(0.0),
|
|
||||||
m_iState(-3000),
|
|
||||||
EW_Offset(0.0),
|
|
||||||
SW_Offset(0.0),
|
|
||||||
m_verbose(0),
|
|
||||||
m_allowGasPhase(false)
|
|
||||||
{
|
|
||||||
m_sub = new WaterPropsIAPWS();
|
|
||||||
constructPDSSXML(tp, spindex, phaseRoot, id) ;
|
|
||||||
m_spthermo = 0;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
WaterPDSS::WaterPDSS(const WaterPDSS &b) :
|
|
||||||
PDSS(),
|
|
||||||
m_sub(0),
|
|
||||||
m_temp(0.0),
|
|
||||||
m_dens(0.0),
|
|
||||||
m_iState(-3000),
|
|
||||||
EW_Offset(b.EW_Offset),
|
|
||||||
SW_Offset(b.SW_Offset),
|
|
||||||
m_verbose(b.m_verbose),
|
|
||||||
m_allowGasPhase(b.m_allowGasPhase)
|
|
||||||
{
|
|
||||||
m_sub = new WaterPropsIAPWS();
|
|
||||||
/*
|
|
||||||
* Use the assignment operator to do the brunt
|
|
||||||
* of the work for the copy construtor.
|
|
||||||
*/
|
|
||||||
*this = b;
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Assignment operator
|
|
||||||
*/
|
|
||||||
WaterPDSS& WaterPDSS::operator=(const WaterPDSS&b) {
|
|
||||||
if (&b == this) return *this;
|
|
||||||
/*
|
|
||||||
* Call the base class operator
|
|
||||||
*/
|
|
||||||
PDSS::operator=(b);
|
|
||||||
|
|
||||||
m_sub->operator=(*(b.m_sub));
|
|
||||||
m_temp = b.m_temp;
|
|
||||||
m_dens = b.m_dens;
|
|
||||||
m_iState = b.m_iState;
|
|
||||||
EW_Offset = b.EW_Offset;
|
|
||||||
SW_Offset = b.SW_Offset;
|
|
||||||
m_verbose = b.m_verbose;
|
|
||||||
m_allowGasPhase = b.m_allowGasPhase;
|
|
||||||
return *this;
|
|
||||||
}
|
|
||||||
|
|
||||||
WaterPDSS::~WaterPDSS() {
|
|
||||||
delete m_sub;
|
|
||||||
}
|
|
||||||
|
|
||||||
void WaterPDSS::constructPDSS(ThermoPhase *tp, int spindex) {
|
|
||||||
initThermo();
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* constructPDSSXML:
|
|
||||||
*
|
|
||||||
* Initialization of a Debye-Huckel phase using an
|
|
||||||
* xml file.
|
|
||||||
*
|
|
||||||
* This routine is a precursor to initThermo(XML_Node*)
|
|
||||||
* routine, which does most of the work.
|
|
||||||
*
|
|
||||||
* @param infile XML file containing the description of the
|
|
||||||
* phase
|
|
||||||
*
|
|
||||||
* @param id Optional parameter identifying the name of the
|
|
||||||
* phase. If none is given, the first XML
|
|
||||||
* phase element will be used.
|
|
||||||
*/
|
|
||||||
void WaterPDSS::constructPDSSXML(ThermoPhase *tp, int spindex,
|
|
||||||
XML_Node& phaseNode, std::string id) {
|
|
||||||
initThermo();
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* constructPDSSFile():
|
|
||||||
*
|
|
||||||
* Initialization of a Debye-Huckel phase using an
|
|
||||||
* xml file.
|
|
||||||
*
|
|
||||||
* This routine is a precursor to initThermo(XML_Node*)
|
|
||||||
* routine, which does most of the work.
|
|
||||||
*
|
|
||||||
* @param infile XML file containing the description of the
|
|
||||||
* phase
|
|
||||||
*
|
|
||||||
* @param id Optional parameter identifying the name of the
|
|
||||||
* phase. If none is given, the first XML
|
|
||||||
* phase element will be used.
|
|
||||||
*/
|
|
||||||
void WaterPDSS::constructPDSSFile(ThermoPhase *tp, int spindex,
|
|
||||||
std::string inputFile, std::string id) {
|
|
||||||
|
|
||||||
if (inputFile.size() == 0) {
|
|
||||||
throw CanteraError("WaterTp::initThermo",
|
|
||||||
"input file is null");
|
|
||||||
}
|
|
||||||
std::string path = findInputFile(inputFile);
|
|
||||||
std::ifstream fin(path.c_str());
|
|
||||||
if (!fin) {
|
|
||||||
throw CanteraError("WaterPDSS::initThermo","could not open "
|
|
||||||
+path+" for reading.");
|
|
||||||
}
|
|
||||||
/*
|
|
||||||
* The phase object automatically constructs an XML object.
|
|
||||||
* Use this object to store information.
|
|
||||||
*/
|
|
||||||
|
|
||||||
XML_Node *fxml = new XML_Node();
|
|
||||||
fxml->build(fin);
|
|
||||||
XML_Node *fxml_phase = findXMLPhase(fxml, id);
|
|
||||||
if (!fxml_phase) {
|
|
||||||
throw CanteraError("WaterPDSS::initThermo",
|
|
||||||
"ERROR: Can not find phase named " +
|
|
||||||
id + " in file named " + inputFile);
|
|
||||||
}
|
|
||||||
constructPDSSXML(tp, spindex, *fxml_phase, id);
|
|
||||||
delete fxml;
|
|
||||||
}
|
|
||||||
|
|
||||||
void WaterPDSS::
|
|
||||||
initThermoXML(XML_Node& phaseNode, std::string id) {
|
|
||||||
initThermo();
|
|
||||||
}
|
|
||||||
|
|
||||||
void WaterPDSS::initThermo() {
|
|
||||||
if (m_sub) delete m_sub;
|
|
||||||
m_sub = new WaterPropsIAPWS();
|
|
||||||
if (m_sub == 0) {
|
|
||||||
throw CanteraError("WaterPDSS::initThermo",
|
|
||||||
"could not create new substance object.");
|
|
||||||
}
|
|
||||||
/*
|
|
||||||
* Calculate the molecular weight.
|
|
||||||
* hard coded to Cantera's elements and Water.
|
|
||||||
*/
|
|
||||||
m_mw = 2 * 1.00794 + 15.9994;
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Set the baseline
|
|
||||||
*/
|
|
||||||
doublereal T = 298.15;
|
|
||||||
|
|
||||||
doublereal presLow = 1.0E-2;
|
|
||||||
doublereal oneBar = 1.0E5;
|
|
||||||
doublereal dens = 1.0E-9;
|
|
||||||
doublereal dd = m_sub->density(T, presLow, WATER_GAS, dens);
|
|
||||||
setTemperature(T);
|
|
||||||
m_dens = dd;
|
|
||||||
SW_Offset = 0.0;
|
|
||||||
doublereal s = entropy_mole();
|
|
||||||
s -= GasConstant * log(oneBar/presLow);
|
|
||||||
if (s != 188.835E3) {
|
|
||||||
SW_Offset = 188.835E3 - s;
|
|
||||||
}
|
|
||||||
s = entropy_mole();
|
|
||||||
s -= GasConstant * log(oneBar/presLow);
|
|
||||||
//printf("s = %g\n", s);
|
|
||||||
|
|
||||||
doublereal h = enthalpy_mole();
|
|
||||||
if (h != -241.826E6) {
|
|
||||||
EW_Offset = -241.826E6 - h;
|
|
||||||
}
|
|
||||||
h = enthalpy_mole();
|
|
||||||
|
|
||||||
//printf("h = %g\n", h);
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Set the initial state of the system to 298.15 K and
|
|
||||||
* 1 bar.
|
|
||||||
*/
|
|
||||||
setTemperature(298.15);
|
|
||||||
double rho0 = m_sub->density(298.15, OneAtm, WATER_LIQUID);
|
|
||||||
m_dens = rho0;
|
|
||||||
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
||||||
void WaterPDSS::
|
|
||||||
setParametersFromXML(const XML_Node& eosdata) {
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Return the molar enthalpy in units of J kmol-1
|
|
||||||
*/
|
|
||||||
doublereal WaterPDSS::
|
|
||||||
enthalpy_mole() const {
|
|
||||||
double T = m_temp;
|
|
||||||
double dens = m_dens;
|
|
||||||
doublereal h = m_sub->enthalpy(T, dens);
|
|
||||||
return (h + EW_Offset);
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Calculate the internal energy in mks units of
|
|
||||||
* J kmol-1
|
|
||||||
*/
|
|
||||||
doublereal WaterPDSS::
|
|
||||||
intEnergy_mole() const {
|
|
||||||
double T = m_dens;
|
|
||||||
double dens = m_temp;
|
|
||||||
doublereal u = m_sub->intEnergy(T, dens);
|
|
||||||
return (u + EW_Offset);
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Calculate the entropy in mks units of
|
|
||||||
* J kmol-1 K-1
|
|
||||||
*/
|
|
||||||
doublereal WaterPDSS::
|
|
||||||
entropy_mole() const {
|
|
||||||
double T = m_temp;
|
|
||||||
double dens = m_dens;
|
|
||||||
doublereal s = m_sub->entropy(T, dens);
|
|
||||||
return (s + SW_Offset);
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Calculate the Gibbs free energy in mks units of
|
|
||||||
* J kmol-1 K-1.
|
|
||||||
*/
|
|
||||||
doublereal WaterPDSS::
|
|
||||||
gibbs_mole() const {
|
|
||||||
double T = m_temp;
|
|
||||||
double dens = m_dens;
|
|
||||||
doublereal g = m_sub->Gibbs(T, dens);
|
|
||||||
return (g + EW_Offset - SW_Offset*T);
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Calculate the constant pressure heat capacity
|
|
||||||
* in mks units of J kmol-1 K-1
|
|
||||||
*/
|
|
||||||
doublereal WaterPDSS::
|
|
||||||
cp_mole() const {
|
|
||||||
double T = m_temp;
|
|
||||||
double dens = m_dens;
|
|
||||||
doublereal cp = m_sub->cp(T, dens);
|
|
||||||
return cp;
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Calculate the constant volume heat capacity
|
|
||||||
* in mks units of J kmol-1 K-1
|
|
||||||
*/
|
|
||||||
doublereal WaterPDSS::
|
|
||||||
cv_mole() const {
|
|
||||||
double T = m_temp;
|
|
||||||
double dens = m_dens;
|
|
||||||
doublereal cv = m_sub->cv(T, dens);
|
|
||||||
return cv;
|
|
||||||
}
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Calculate the pressure (Pascals), given the temperature and density
|
|
||||||
* Temperature: kelvin
|
|
||||||
* rho: density in kg m-3
|
|
||||||
*/
|
|
||||||
doublereal WaterPDSS::
|
|
||||||
pressure() const {
|
|
||||||
double T = m_temp;
|
|
||||||
double dens = m_dens;
|
|
||||||
doublereal p = m_sub->pressure(T, dens);
|
|
||||||
return p;
|
|
||||||
}
|
|
||||||
|
|
||||||
void WaterPDSS::
|
|
||||||
setTempPressure(doublereal t, doublereal p) {
|
|
||||||
m_temp = t;
|
|
||||||
setPressure(p);
|
|
||||||
}
|
|
||||||
|
|
||||||
void WaterPDSS::
|
|
||||||
setPressure(doublereal p) {
|
|
||||||
double T = m_temp;
|
|
||||||
double dens = m_dens;
|
|
||||||
int waterState = WATER_GAS;
|
|
||||||
double rc = m_sub->Rhocrit();
|
|
||||||
if (dens > rc) {
|
|
||||||
waterState = WATER_LIQUID;
|
|
||||||
}
|
|
||||||
#ifdef DEBUG_HKM
|
|
||||||
//printf("waterPDSS: set pres = %g t = %g, waterState = %d\n",
|
|
||||||
// p, T, waterState);
|
|
||||||
#endif
|
|
||||||
doublereal dd = m_sub->density(T, p, waterState, dens);
|
|
||||||
if (dd <= 0.0) {
|
|
||||||
std::string stateString = "T = " +
|
|
||||||
fp2str(T) + " K and p = " + fp2str(p) + " Pa";
|
|
||||||
throw CanteraError("WaterPDSS:setPressure()",
|
|
||||||
"Failed to set water SS state: " + stateString);
|
|
||||||
}
|
|
||||||
m_dens = dd;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
// Return the volumetric thermal expansion coefficient. Units: 1/K.
|
|
||||||
/*
|
|
||||||
* The thermal expansion coefficient is defined as
|
|
||||||
* \f[
|
|
||||||
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
|
||||||
* \f]
|
|
||||||
*/
|
|
||||||
doublereal WaterPDSS::thermalExpansionCoeff() const {
|
|
||||||
doublereal pres = pressure();
|
|
||||||
doublereal val = m_sub->coeffThermExp(m_temp, pres);
|
|
||||||
return val;
|
|
||||||
}
|
|
||||||
|
|
||||||
doublereal WaterPDSS::dthermalExpansionCoeffdT() const {
|
|
||||||
doublereal pres = pressure();
|
|
||||||
double tt = m_temp - 0.04;
|
|
||||||
doublereal vald = m_sub->coeffThermExp(tt, pres);
|
|
||||||
doublereal val2 = m_sub->coeffThermExp(m_temp, pres);
|
|
||||||
doublereal val = (val2 - vald) / 0.04;
|
|
||||||
return val;
|
|
||||||
}
|
|
||||||
|
|
||||||
/// critical temperature
|
|
||||||
doublereal WaterPDSS::critTemperature() const { return m_sub->Tcrit(); }
|
|
||||||
|
|
||||||
/// critical pressure
|
|
||||||
doublereal WaterPDSS::critPressure() const { return m_sub->Pcrit(); }
|
|
||||||
|
|
||||||
/// critical density
|
|
||||||
doublereal WaterPDSS::critDensity() const { return m_sub->Rhocrit(); }
|
|
||||||
|
|
||||||
void WaterPDSS::setDensity(double dens) {
|
|
||||||
m_dens = dens;
|
|
||||||
m_sub->setState(m_temp, m_dens);
|
|
||||||
}
|
|
||||||
|
|
||||||
double WaterPDSS::density() const {
|
|
||||||
return m_dens;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
double WaterPDSS::temperature() const {
|
|
||||||
return m_temp;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
void WaterPDSS::setTemperature(double temp) {
|
|
||||||
m_temp = temp;
|
|
||||||
doublereal dd = m_dens;
|
|
||||||
m_sub->setState(temp, dd);
|
|
||||||
}
|
|
||||||
|
|
||||||
doublereal WaterPDSS::molecularWeight() const {
|
|
||||||
return m_mw;
|
|
||||||
}
|
|
||||||
void WaterPDSS::setMolecularWeight(double mw) {
|
|
||||||
m_mw = mw;
|
|
||||||
}
|
|
||||||
|
|
||||||
void WaterPDSS::setState_TP(double temp, double pres) {
|
|
||||||
m_temp = temp;
|
|
||||||
setPressure(pres);
|
|
||||||
}
|
|
||||||
|
|
||||||
/// saturation pressure
|
|
||||||
doublereal WaterPDSS::satPressure(doublereal t){
|
|
||||||
doublereal pp = m_sub->psat(t);
|
|
||||||
double dens = m_dens;
|
|
||||||
m_temp = t;
|
|
||||||
m_dens = dens;
|
|
||||||
return pp;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
@ -1,224 +0,0 @@
|
||||||
/**
|
|
||||||
* @file WaterPDSS.h
|
|
||||||
*
|
|
||||||
* Declares class PureFluid
|
|
||||||
*/
|
|
||||||
/*
|
|
||||||
* Copywrite (2006) Sandia Corporation. Under the terms of
|
|
||||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
|
||||||
* U.S. Government retains certain rights in this software.
|
|
||||||
*/
|
|
||||||
/* $Author$
|
|
||||||
* $Date$
|
|
||||||
* $Revision$
|
|
||||||
*/
|
|
||||||
|
|
||||||
#ifndef CT_WATERPDSS_H
|
|
||||||
#define CT_WATERPDSS_H
|
|
||||||
#include "ct_defs.h"
|
|
||||||
#include "PDSS.h"
|
|
||||||
//class XML_Node;
|
|
||||||
#include "ThermoPhase.h"
|
|
||||||
|
|
||||||
class WaterPropsIAPWS;
|
|
||||||
|
|
||||||
namespace Cantera {
|
|
||||||
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Class for the liquid water pressure dependent
|
|
||||||
* standard state
|
|
||||||
*
|
|
||||||
*
|
|
||||||
* Notes:
|
|
||||||
* Base state for thermodynamic properties:
|
|
||||||
*
|
|
||||||
* The thermodynamic base state for water is set to the NIST basis here
|
|
||||||
* by specifying constants EW_Offset and SW_Offset. These offsets are
|
|
||||||
* specified so that the following properties hold:
|
|
||||||
*
|
|
||||||
* Delta_Hfo_gas(298.15) = -241.826 kJ/gmol
|
|
||||||
* So_gas(298.15, 1bar) = 188.835 J/gmolK
|
|
||||||
*
|
|
||||||
* (http://webbook.nist.gov)
|
|
||||||
*
|
|
||||||
* The "o" here refers to a hypothetical ideal gas state. The way
|
|
||||||
* we achieve this in practice is to evaluate at a very low pressure
|
|
||||||
* and then use the theoretical ideal gas results to scale up to
|
|
||||||
* higher pressures:
|
|
||||||
*
|
|
||||||
* Ho(1bar) = H(P0)
|
|
||||||
*
|
|
||||||
* So(1bar) = S(P0) + RT ln(1bar/P0)
|
|
||||||
*
|
|
||||||
* The offsets used in the steam tables are different than NIST's.
|
|
||||||
* They assume u_liq(TP) = 0.0, s_liq(TP) = 0.0, where TP is the
|
|
||||||
* triple point conditions.
|
|
||||||
*
|
|
||||||
*
|
|
||||||
*/
|
|
||||||
class WaterPDSS : public PDSS {
|
|
||||||
|
|
||||||
public:
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Basic list of constructors and duplicators
|
|
||||||
*/
|
|
||||||
WaterPDSS();
|
|
||||||
WaterPDSS(ThermoPhase *tp, int spindex);
|
|
||||||
WaterPDSS(const WaterPDSS &b);
|
|
||||||
WaterPDSS& operator=(const WaterPDSS&b);
|
|
||||||
WaterPDSS(ThermoPhase *tp, int spindex,
|
|
||||||
std::string inputFile, std::string id = "");
|
|
||||||
WaterPDSS(ThermoPhase *tp, int spindex,
|
|
||||||
XML_Node& phaseRef, std::string id = "");
|
|
||||||
virtual ~WaterPDSS();
|
|
||||||
|
|
||||||
/**
|
|
||||||
*
|
|
||||||
* @name Utilities
|
|
||||||
* @{
|
|
||||||
*/
|
|
||||||
virtual int pdssType() const { return -1; }
|
|
||||||
|
|
||||||
/**
|
|
||||||
* @}
|
|
||||||
* @name Molar Thermodynamic Properties of the Solution --------------
|
|
||||||
* @{
|
|
||||||
*/
|
|
||||||
virtual doublereal enthalpy_mole() const;
|
|
||||||
virtual doublereal intEnergy_mole() const;
|
|
||||||
virtual doublereal entropy_mole() const;
|
|
||||||
virtual doublereal gibbs_mole() const;
|
|
||||||
virtual doublereal cp_mole() const;
|
|
||||||
virtual doublereal cv_mole() const;
|
|
||||||
|
|
||||||
//@}
|
|
||||||
/// @name Mechanical Equation of State Properties ---------------------
|
|
||||||
//@{
|
|
||||||
|
|
||||||
virtual doublereal pressure() const;
|
|
||||||
virtual void setTempPressure(doublereal t, doublereal p);
|
|
||||||
virtual void setPressure(doublereal p);
|
|
||||||
|
|
||||||
//! Return the volumetric thermal expansion coefficient. Units: 1/K.
|
|
||||||
/*!
|
|
||||||
* The thermal expansion coefficient is defined as
|
|
||||||
* \f[
|
|
||||||
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
|
||||||
* \f]
|
|
||||||
*/
|
|
||||||
virtual doublereal thermalExpansionCoeff() const;
|
|
||||||
|
|
||||||
//! Return the derivative of the volumetric thermal expansion coefficient. Units: 1/K2.
|
|
||||||
/*!
|
|
||||||
* The thermal expansion coefficient is defined as
|
|
||||||
* \f[
|
|
||||||
* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
|
|
||||||
* \f]
|
|
||||||
*/
|
|
||||||
virtual doublereal dthermalExpansionCoeffdT() const;
|
|
||||||
|
|
||||||
//@}
|
|
||||||
/// @name Partial Molar Properties of the Solution -----------------
|
|
||||||
//@{
|
|
||||||
|
|
||||||
virtual void getChemPotentials(doublereal* mu) const {
|
|
||||||
mu[0] = gibbs_mole();
|
|
||||||
}
|
|
||||||
|
|
||||||
//@}
|
|
||||||
/// @name Properties of the Standard State of the Species
|
|
||||||
// in the Solution --
|
|
||||||
//@{
|
|
||||||
|
|
||||||
|
|
||||||
/// critical temperature
|
|
||||||
virtual doublereal critTemperature() const;
|
|
||||||
|
|
||||||
/// critical pressure
|
|
||||||
virtual doublereal critPressure() const;
|
|
||||||
|
|
||||||
/// critical density
|
|
||||||
virtual doublereal critDensity() const;
|
|
||||||
|
|
||||||
/// saturation temperature
|
|
||||||
//virtual doublereal satTemperature(doublereal p) const;
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
/// saturation pressure
|
|
||||||
virtual doublereal satPressure(doublereal t);
|
|
||||||
|
|
||||||
virtual void setDensity(double dens);
|
|
||||||
double density() const;
|
|
||||||
virtual void setTemperature(double temp);
|
|
||||||
double temperature() const;
|
|
||||||
virtual void setState_TP(double temp, double pres);
|
|
||||||
|
|
||||||
doublereal molecularWeight() const;
|
|
||||||
void setMolecularWeight(double mw);
|
|
||||||
|
|
||||||
virtual void constructPDSS(ThermoPhase *tp, int spindex);
|
|
||||||
virtual void constructPDSSFile(ThermoPhase *tp, int spindex,
|
|
||||||
std::string inputFile, std::string id);
|
|
||||||
virtual void constructPDSSXML(ThermoPhase *tp, int spindex,
|
|
||||||
XML_Node& phaseNode, std::string id);
|
|
||||||
virtual void initThermoXML(XML_Node& eosdata, std::string id);
|
|
||||||
virtual void initThermo();
|
|
||||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
|
||||||
WaterPropsIAPWS *getWater() const {
|
|
||||||
return m_sub;
|
|
||||||
}
|
|
||||||
protected:
|
|
||||||
|
|
||||||
|
|
||||||
private:
|
|
||||||
mutable WaterPropsIAPWS *m_sub;
|
|
||||||
|
|
||||||
|
|
||||||
/**
|
|
||||||
* state of the system (temperature and density);
|
|
||||||
*/
|
|
||||||
doublereal m_temp;
|
|
||||||
doublereal m_dens;
|
|
||||||
|
|
||||||
/*
|
|
||||||
* state of the fluid
|
|
||||||
* 0 gas
|
|
||||||
* 1 liquid
|
|
||||||
* 2 supercrit
|
|
||||||
*/
|
|
||||||
int m_iState;
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Offset constants used to obtain consistency with the NIST database.
|
|
||||||
* This is added to all internal energy and enthalpy results.
|
|
||||||
* units = J kmol-1.
|
|
||||||
*/
|
|
||||||
double EW_Offset;
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Offset constant used to obtain consistency with NIST convention.
|
|
||||||
* This is added to all internal entropy results.
|
|
||||||
* units = J kmol-1 K-1.
|
|
||||||
*/
|
|
||||||
double SW_Offset;
|
|
||||||
|
|
||||||
bool m_verbose;
|
|
||||||
|
|
||||||
/**
|
|
||||||
* Since this phase represents a liquid phase, it's an error to
|
|
||||||
* return a gas-phase answer. However, if the below is true, then
|
|
||||||
* a gas-phase answer is allowed. This is used to check the thermodynamic
|
|
||||||
* consistency with ideal-gas thermo functions for example.
|
|
||||||
*/
|
|
||||||
bool m_allowGasPhase;
|
|
||||||
};
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
||||||
#endif
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Loading…
Add table
Reference in a new issue