5720d7cf90
Eliminated some deprecations which were not sanctioned. Worked on Cantera.mak. There is a problem with scons eliminating $ from strings.
331 lines
8.4 KiB
C++
331 lines
8.4 KiB
C++
/**
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* @file MetalSHEelectrons.cpp
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* Definition file for the %MetalSHEElectrons class, which represents the
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* electrons in a metal that are consistent with the
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* SHE electrode (see \ref thermoprops and
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* class \link Cantera::MetalSHEelectrons MetalSHEelectrons\endlink)
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*/
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/*
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* Copyright (2005) Sandia Corporation. Under the terms of
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* Contract DE-AC04-94AL85000 with Sandia Corporation, the
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* U.S. Government retains certain rights in this software.
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*
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*/
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#include "cantera/base/ct_defs.h"
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#include "cantera/thermo/MetalSHEelectrons.h"
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#include "cantera/thermo/SingleSpeciesTP.h"
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#include "cantera/thermo/ThermoFactory.h"
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namespace Cantera
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{
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/*
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* ---- Constructors -------
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*/
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MetalSHEelectrons::MetalSHEelectrons():
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SingleSpeciesTP(),
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xdef_(0)
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{
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}
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MetalSHEelectrons::MetalSHEelectrons(const std::string& infile, std::string id_) :
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SingleSpeciesTP(),
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xdef_(0)
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{
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XML_Node* root;
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if (infile == "MetalSHEelectrons_default.xml") {
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xdef_ = MetalSHEelectrons::makeDefaultXMLTree();
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root = xdef_;
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} else {
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root = get_XML_File(infile);
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}
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if (id_ == "-") {
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id_ = "";
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}
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XML_Node* xphase = get_XML_NameID("phase", std::string("#")+id_, root);
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if (!xphase) {
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throw CanteraError("MetalSHEelectrons::MetalSHEelectrons",
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"Couldn't find phase name in file:" + id_);
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}
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// Check the model name to ensure we have compatibility
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const XML_Node& th = xphase->child("thermo");
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std::string model = th["model"];
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if (model != "MetalSHEelectrons") {
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throw CanteraError("MetalSHEelectrons::MetalSHEelectrons",
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"thermo model attribute must be MetalSHEelectrons");
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}
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importPhase(*xphase, this);
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}
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MetalSHEelectrons::MetalSHEelectrons(XML_Node& xmlphase, const std::string& id_) :
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SingleSpeciesTP(),
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xdef_(0)
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{
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if (id_ != "") {
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std::string idxml = xmlphase["id"];
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if (id_ != idxml) {
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throw CanteraError("MetalSHEelectrons::MetalSHEelectrons",
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"id's don't match");
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}
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}
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const XML_Node& th = xmlphase.child("thermo");
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std::string model = th["model"];
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if (model != "MetalSHEelectrons") {
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throw CanteraError("MetalSHEelectrons::MetalSHEelectrons",
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"thermo model attribute must be MetalSHEelectrons");
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}
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importPhase(xmlphase, this);
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}
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MetalSHEelectrons::MetalSHEelectrons(const MetalSHEelectrons& right) :
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SingleSpeciesTP()
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{
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operator=(right);
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}
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MetalSHEelectrons::~MetalSHEelectrons()
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{
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delete xdef_;
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}
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MetalSHEelectrons&
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MetalSHEelectrons::operator=(const MetalSHEelectrons& right)
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{
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if (&right != this) {
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SingleSpeciesTP::operator=(right);
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}
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delete xdef_;
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xdef_ = new XML_Node(*right.xdef_);
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return *this;
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}
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ThermoPhase* MetalSHEelectrons::duplMyselfAsThermoPhase() const
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{
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return new MetalSHEelectrons(*this);
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}
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/*
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* ---- Utilities -----
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*/
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int MetalSHEelectrons::eosType() const
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{
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return cMetalSHEelectrons;
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}
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/*
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* ----- Mechanical Equation of State ------
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*/
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doublereal MetalSHEelectrons::pressure() const
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{
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return m_press;
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}
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void MetalSHEelectrons::setPressure(doublereal p)
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{
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m_press = p;
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}
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doublereal MetalSHEelectrons::isothermalCompressibility() const
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{
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return 1.0/pressure();
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}
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doublereal MetalSHEelectrons::thermalExpansionCoeff() const
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{
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return 1.0/temperature();
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}
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/*
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* ---- Chemical Potentials and Activities ----
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*/
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void MetalSHEelectrons::getActivityConcentrations(doublereal* c) const
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{
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c[0] = 1.0;
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}
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doublereal MetalSHEelectrons::standardConcentration(size_t k) const
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{
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return 1.0;
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}
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doublereal MetalSHEelectrons::logStandardConc(size_t k) const
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{
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return 0.0;
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}
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void MetalSHEelectrons::
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getUnitsStandardConc(doublereal* uA, int k, int sizeUA) const
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{
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for (int i = 0; i < 6; i++) {
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uA[i] = 0;
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}
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}
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/*
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* Properties of the Standard State of the Species in the Solution
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*/
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void MetalSHEelectrons::
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getStandardChemPotentials(doublereal* mu0) const
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{
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getGibbs_RT(mu0);
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mu0[0] *= GasConstant * temperature();
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}
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void MetalSHEelectrons::getEnthalpy_RT(doublereal* hrt) const
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{
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getEnthalpy_RT_ref(hrt);
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}
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void MetalSHEelectrons::getEntropy_R(doublereal* sr) const
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{
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getEntropy_R_ref(sr);
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doublereal tmp = log(pressure() / m_p0);
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sr[0] -= tmp;
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}
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void MetalSHEelectrons::getGibbs_RT(doublereal* grt) const
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{
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getGibbs_RT_ref(grt);
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doublereal tmp = log(pressure() / m_p0);
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grt[0] += tmp;
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}
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void MetalSHEelectrons::getCp_R(doublereal* cpr) const
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{
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_updateThermo();
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cpr[0] = m_cp0_R[0];
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}
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void MetalSHEelectrons::getIntEnergy_RT(doublereal* urt) const
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{
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getEnthalpy_RT(urt);
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urt[0] -= 1.0;
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}
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void MetalSHEelectrons::getIntEnergy_RT_ref(doublereal* urt) const
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{
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_updateThermo();
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doublereal RT = GasConstant * temperature();
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urt[0] = m_h0_RT[0] - m_p0 / molarDensity() / RT;
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}
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/*
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* ---- Initialization and Internal functions
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*/
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void MetalSHEelectrons::initThermo()
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{
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/*
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* Call the base class thermo initializer
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*/
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SingleSpeciesTP::initThermo();
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}
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void MetalSHEelectrons::initThermoXML(XML_Node& phaseNode, const std::string& id_)
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{
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/*
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* Find the Thermo XML node
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*/
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if (!phaseNode.hasChild("thermo")) {
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throw CanteraError("MetalSHEelectrons::initThermoXML",
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"no thermo XML node");
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}
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XML_Node& tnode = phaseNode.child("thermo");
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doublereal dens = 2.65E3;
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if (tnode.hasChild("density")) {
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dens = ctml::getFloatDefaultUnits(tnode, "density", "kg/m3");
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}
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setDensity(dens);
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SingleSpeciesTP::initThermoXML(phaseNode, id_);
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}
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XML_Node* MetalSHEelectrons::makeDefaultXMLTree()
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{
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XML_Node* xtop = new XML_Node("ctml", 0);
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XML_Node& xv = xtop->addChild("validate");
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xv.addAttribute("reactions", "yes");
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xv.addAttribute("species", "yes");
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XML_Node& xp = xtop->addChild("phase");
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xp.addAttribute("dim", "3");
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xp.addAttribute("id", "MetalSHEelectrons");
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XML_Node& xe = xp.addChild("elementArray", "E");
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xe.addAttribute("datasrc", "elements.xml");
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XML_Node& xs = xp.addChild("speciesArray", "she_electron");
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xs.addAttribute("datasrc", "#species_Metal_SHEelectrons");
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XML_Node& xt = xp.addChild("thermo");
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xt.addAttribute("model", "metalSHEelectrons");
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XML_Node& xtr = xp.addChild("transport");
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xtr.addAttribute("model", "none");
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XML_Node& xk = xp.addChild("kinetics");
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xk.addAttribute("model", "none");
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XML_Node& xsd = xtop->addChild("speciesData");
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xsd.addAttribute("id", "species_Metal_SHEelectrons");
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XML_Node& xsp = xsd.addChild("species");
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xsp.addAttribute("name", "she_electron");
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xsp.addChild("atomArray", "E:1");
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xsp.addChild("charge", "-1");
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XML_Node& xspt = xsp.addChild("thermo");
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XML_Node& xN1 = xspt.addChild("NASA");
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xN1.addAttribute("Tmax", "1000.");
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xN1.addAttribute("Tmin", "200.");
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xN1.addAttribute("P0", "100000.0");
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XML_Node& xF1 = xsd.addChild("floatArray",
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"1.172165560E+00, 3.990260375E-03, -9.739075500E-06, "
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"1.007860470E-08, -3.688058805E-12, -4.589675865E+02, 3.415051190E-01");
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xF1.addAttribute("name", "coeffs");
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xF1.addAttribute("size", "7");
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XML_Node& xN2 = xspt.addChild("NASA");
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xN2.addAttribute("Tmax", "6000.");
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xN2.addAttribute("Tmin", "1000.");
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xN2.addAttribute("P0", "100000.0");
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XML_Node& xF2 = xsd.addChild("floatArray",
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"1.466432895E+00, 4.133039835E-04, -7.320116750E-08, 7.705017950E-12,"
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"-3.444022160E-16, -4.065327985E+02, -5.121644350E-01");
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xF2.addAttribute("name", "coeffs");
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xF2.addAttribute("size", "7");
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return xtop;
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}
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void MetalSHEelectrons::setParameters(int n, doublereal* const c)
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{
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doublereal rho = c[0];
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setDensity(rho);
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}
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void MetalSHEelectrons::getParameters(int& n, doublereal* const c) const
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{
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doublereal rho = density();
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n = 1;
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c[0] = rho;
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}
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void MetalSHEelectrons::setParametersFromXML(const XML_Node& eosdata)
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{
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std::string model = eosdata["model"];
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if (model != "MetalSHEelectrons") {
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throw CanteraError("MetalSHEelectrons::setParametersFromXML",
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"thermo model attribute must be MetalSHEelectrons");
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}
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doublereal rho = 2.65E3;
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if (eosdata.hasChild("density")) {
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rho = ctml::getFloat(eosdata, "density", "toSI");
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}
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setDensity(rho);
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}
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}
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