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Dave Goodwin
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176
Cantera/src/LatticePhase.cpp~
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176
Cantera/src/LatticePhase.cpp~
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/**
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*
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* @file LatticeSolidPhase.cpp
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*
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* $Id$
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*/
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#ifdef WIN32
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#pragma warning(disable:4786)
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#pragma warning(disable:4503)
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#endif
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#include "ct_defs.h"
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#include "mix_defs.h"
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#include "LatticeSolidPhase.h"
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#include "SpeciesThermo.h"
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namespace Cantera {
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doublereal LatticeSolidPhase::
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enthalpy_mole() const {
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doublereal p0 = m_spthermo->refPressure();
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return GasConstant * temperature() *
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mean_X(&enthalpy_RT()[0])
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+ (pressure() - p0)/molarDensity();
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}
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doublereal LatticeSolidPhase::intEnergy_mole() const {
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doublereal p0 = m_spthermo->refPressure();
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return GasConstant * temperature() *
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mean_X(&enthalpy_RT()[0])
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- p0/molarDensity();
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}
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doublereal LatticeSolidPhase::entropy_mole() const {
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return GasConstant * (mean_X(&entropy_R()[0]) -
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sum_xlogx());
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}
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doublereal LatticeSolidPhase::gibbs_mole() const {
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return enthalpy_mole() - temperature() * entropy_mole();
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}
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doublereal LatticeSolidPhase::cp_mole() const {
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return GasConstant * mean_X(&cp_R()[0]);
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}
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void LatticeSolidPhase::getActivityConcentrations(doublereal* c) const {
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getMoleFractions(c);
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}
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void LatticeSolidPhase::getActivityCoefficients(doublereal* ac) const {
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for (int k = 0; k < m_kk; k++) {
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ac[k] = 1.0;
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}
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}
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doublereal LatticeSolidPhase::standardConcentration(int k) const {
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return 1.0;
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}
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doublereal LatticeSolidPhase::logStandardConc(int k) const {
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return 0.0;
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}
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void LatticeSolidPhase::getChemPotentials(doublereal* mu) const {
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doublereal vdp = (pressure() - m_spthermo->refPressure())/
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molarDensity();
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doublereal xx;
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doublereal rt = temperature() * GasConstant;
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const array_fp& g_RT = gibbs_RT();
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for (int k = 0; k < m_kk; k++) {
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xx = fmaxx(SmallNumber, moleFraction(k));
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mu[k] = rt*(g_RT[k] + log(xx)) + vdp;
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}
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}
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void LatticeSolidPhase::getStandardChemPotentials(doublereal* mu0) const {
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getPureGibbs(mu0);
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}
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void LatticeSolidPhase::initThermo() {
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m_kk = nSpecies();
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m_mm = nElements();
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doublereal tmin = m_spthermo->minTemp();
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doublereal tmax = m_spthermo->maxTemp();
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if (tmin > 0.0) m_tmin = tmin;
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if (tmax > 0.0) m_tmax = tmax;
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m_p0 = refPressure();
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int leng = m_kk;
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m_h0_RT.resize(leng);
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m_g0_RT.resize(leng);
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m_cp0_R.resize(leng);
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m_s0_R.resize(leng);
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setMolarDensity(m_molar_density);
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const vector<string>& spnames = speciesNames();
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int n, k, kl, namesize;
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int nl = m_sitedens.size();
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string s;
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m_lattice.resize(m_kk,-1);
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vector_fp conc(m_kk, 0.0);
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compositionMap xx;
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for (n = 0; n < nl; n++) {
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for (k = 0; k < m_kk; k++) {
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xx[speciesName(k)] = -1.0;
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}
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parseCompString(m_sp[n], xx);
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for (k = 0; k < m_kk; k++) {
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if (xx[speciesName(k)] != -1.0) {
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conc[k] = m_sitedens[n]*xx[speciesName(k)];
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m_lattice[k] = n;
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}
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}
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}
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for (k = 0; k < m_kk; k++) {
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if (m_lattice[k] == -1) {
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throw CanteraError("LatticeSolidPhase::"
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"setParametersFromXML","Species "+speciesName(k)
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+" not a member of any lattice.");
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}
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}
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setMoleFractions(DATA_PTR(conc));
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}
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void LatticeSolidPhase::_updateThermo() const {
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doublereal tnow = temperature();
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if (fabs(molarDensity() - m_molar_density)/m_molar_density > 0.0001) {
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throw CanteraError("_updateThermo","molar density changed from "
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+fp2str(m_molar_density)+" to "+fp2str(molarDensity()));
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}
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if (m_tlast != tnow) {
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m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0],
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&m_s0_R[0]);
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m_tlast = tnow;
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int k;
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for (k = 0; k < m_kk; k++) {
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m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
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}
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m_tlast = tnow;
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}
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}
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void LatticeSolidPhase::setParametersFromXML(const XML_Node& eosdata) {
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eosdata._require("model","LatticeSolid");
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XML_Node& la = eosdata.child("LatticeArray");
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vector<XML_Node*> lattices;
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la.getChildren("Lattice",lattices);
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int n;
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int nl = lattices.size();
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doublereal site_density;
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string vacancy;
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doublereal sum = 0.0;
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string s;
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for (n = 0; n < nl; n++) {
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XML_Node& i = *lattices[n];
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site_density = getFloat(i, "site_density", "-");
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vacancy = getString(i, "vacancy_species");
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s = getString(i, "species");
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m_sp.push_back(s);
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m_vac.push_back(vacancy);
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m_sitedens.push_back(site_density);
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sum += site_density;
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}
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m_molar_density = sum;
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}
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}
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159
Cantera/src/LatticePhase.h~
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159
Cantera/src/LatticePhase.h~
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@ -0,0 +1,159 @@
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/**
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*
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* @file LatticeSolidPhase.h
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*/
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/* $Author$
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* $Date$
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* $Revision$
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*
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* Copyright 2005 California Institute of Technology
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*
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*/
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#ifndef CT_LATTICESOLID_H
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#define CT_LATTICESOLID_H
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#include "ct_defs.h"
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#include "mix_defs.h"
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#include "ThermoPhase.h"
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#include "SpeciesThermo.h"
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#include "utilities.h"
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namespace Cantera {
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/**
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* Overloads the virtual methods of class Thermo to implement the
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* incompressible equation of state.
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*/
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class LatticeSolidPhase : public ThermoPhase {
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public:
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LatticeSolidPhase() : m_tlast(0.0) {}
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virtual ~LatticeSolidPhase() {}
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virtual int eosType() const { return cLatticeSolid; }
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virtual doublereal enthalpy_mole() const;
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virtual doublereal intEnergy_mole() const;
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virtual doublereal entropy_mole() const;
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virtual doublereal gibbs_mole() const;
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virtual doublereal cp_mole() const;
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virtual doublereal cv_mole() const {
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return cp_mole();
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}
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virtual doublereal pressure() const {
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return m_press;
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}
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virtual void setPressure(doublereal p) {
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m_press = p;
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setMolarDensity(m_molar_density);
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}
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virtual void getActivityConcentrations(doublereal* c) const;
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virtual void getActivityCoefficients(doublereal* ac) const;
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virtual void getChemPotentials(doublereal* mu) const;
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virtual void getStandardChemPotentials(doublereal* mu0) const;
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virtual doublereal standardConcentration(int k=0) const;
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virtual doublereal logStandardConc(int k=0) const;
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virtual void getPureGibbs(doublereal* gpure) const {
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const array_fp& gibbsrt = gibbs_RT();
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scale(gibbsrt.begin(), gibbsrt.end(), gpure, _RT());
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}
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void getEnthalpy_RT(doublereal* hrt) const {
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const array_fp& _h = enthalpy_RT();
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copy(_h.begin(), _h.end(), hrt);
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}
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void getEntropy_R(doublereal* sr) const {
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const array_fp& _s = entropy_R();
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copy(_s.begin(), _s.end(), sr);
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}
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virtual void getGibbs_RT(doublereal* grt) const {
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const array_fp& gibbsrt = gibbs_RT();
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copy(gibbsrt.begin(), gibbsrt.end(), grt);
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}
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void getCp_R(doublereal* cpr) const {
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const array_fp& _cpr = cp_R();
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copy(_cpr.begin(), _cpr.end(), cpr);
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}
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// new methods defined here
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double latticeMoleFraction(int k) {
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return moleFraction(k)*molarDensity()/m_sitedens[m_lattice[k]];
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}
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const array_fp& enthalpy_RT() const {
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_updateThermo();
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return m_h0_RT;
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}
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const array_fp& gibbs_RT() const {
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_updateThermo();
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return m_g0_RT;
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}
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const array_fp& entropy_R() const {
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_updateThermo();
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return m_s0_R;
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}
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const array_fp& cp_R() const {
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_updateThermo();
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return m_cp0_R;
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}
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virtual void initThermo();
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// set the site density of sublattice n
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virtual void setParameters(int n, doublereal* c) {}
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virtual void getParameters(int &n, doublereal * const c) {
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double d = molarDensity();
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c[0] = d;
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n = 1;
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}
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virtual void setParametersFromXML(const XML_Node& eosdata);
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protected:
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int m_mm;
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doublereal m_tmin, m_tmax, m_p0;
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mutable doublereal m_tlast;
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mutable array_fp m_h0_RT;
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mutable array_fp m_cp0_R;
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mutable array_fp m_g0_RT;
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mutable array_fp m_s0_R;
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doublereal m_press;
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vector<string> m_vac;
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vector_fp m_sitedens;
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doublereal m_molar_density;
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vector<int> m_lattice;
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vector<string> m_sp;
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private:
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void _updateThermo() const;
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};
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}
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#endif
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