572 lines
20 KiB
C++
572 lines
20 KiB
C++
/**
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* @file FixedChemPotSSTP.cpp
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* Definition file for the FixedChemPotSSTP class, which represents a fixed-composition
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* incompressible substance with a constant chemical potential (see \ref thermoprops and
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* class \link Cantera::FixedChemPotSSTP FixedChemPotSSTP\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/mix_defs.h"
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#include "cantera/thermo/FixedChemPotSSTP.h"
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#include "cantera/thermo/SpeciesThermo.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include <string>
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#include "cantera/thermo/SimpleThermo.h"
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namespace Cantera
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{
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//====================================================================================================================
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/*
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* ---- Constructors -------
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*/
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//====================================================================================================================
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/*
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* Default Constructor for the FixedChemPotSSTP class
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*/
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FixedChemPotSSTP::FixedChemPotSSTP() :
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SingleSpeciesTP(),
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chemPot_(0.0)
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{
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}
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//====================================================================================================================
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// Create and initialize a FixedChemPotSSTP ThermoPhase object
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// from an ASCII input file
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/*
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* @param infile name of the input file
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* @param id name of the phase id in the file.
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* If this is blank, the first phase in the file is used.
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*/
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FixedChemPotSSTP::FixedChemPotSSTP(const std::string& infile, std::string id) :
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SingleSpeciesTP(),
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chemPot_(0.0)
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{
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XML_Node* root = get_XML_File(infile);
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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("FixedChemPotSSTP::FixedChemPotSSTP",
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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 != "StoichSubstance" && model != "StoichSubstanceSSTP" && model != "FixedChemPot") {
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throw CanteraError("FixedChemPotSSTP::FixedChemPotSSTP",
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"thermo model attribute must be FixedChemPot or StoichSubstance");
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}
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importPhase(*xphase, this);
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}
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//====================================================================================================================
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// Full Constructor.
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/*
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* @param phaseRef XML node pointing to a FixedChemPotSSTP description
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* @param id Id of the phase.
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*/
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FixedChemPotSSTP::FixedChemPotSSTP(XML_Node& xmlphase, const std::string& id) :
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SingleSpeciesTP(),
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chemPot_(0.0)
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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("FixedChemPotSSTP::FixedChemPotSSTP",
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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 != "StoichSubstance" && model != "StoichSubstanceSSTP" && model != "FixedChemPotSSTP") {
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throw CanteraError("FixedChemPotSSTP::FixedChemPotSSTP",
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"thermo model attribute must be StoichSubstance or FixedChemPot");
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}
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importPhase(xmlphase, this);
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if (model == "StoichSubstance" || model == "StoichSubstanceSSTP") {
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_updateThermo();
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chemPot_ = (m_h0_RT[0] - m_s0_R[0]) * GasConstant * temperature();
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}
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}
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//====================================================================================================================
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FixedChemPotSSTP::FixedChemPotSSTP(const std::string& Ename, doublereal val) :
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SingleSpeciesTP(),
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chemPot_(0.0)
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{
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std::string pname = Ename + "Fixed";
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setID(pname);
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setName(pname);
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setNDim(3);
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addUniqueElement(Ename, -12345.);
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freezeElements();
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vector_fp ecomp(nElements(), 0.0);
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ecomp[0] = 1.0;
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double chrg = 0.0;
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SpeciesThermo* spth = new SimpleThermo();
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setSpeciesThermo(spth);
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addUniqueSpecies(pname, &ecomp[0], chrg, 0.0);
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double c[4];
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c[0] = 298.15;
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c[1] = val;
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c[2] = 0.0;
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c[3] = 0.0;
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m_spthermo->install(pname, 0, SIMPLE, c, 0.0, 1.0E30, OneAtm);
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freezeSpecies();
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initThermo();
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m_p0 = OneAtm;
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m_tlast = 298.15;
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setChemicalPotential(val);
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// Create an XML_Node entry for this species
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XML_Node* s = new XML_Node("species", 0);
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s->addAttribute("name", pname);
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std::string aaS = Ename + ":1";
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s->addChild("atomArray", aaS);
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XML_Node& tt = s->addChild("thermo");
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XML_Node& ss = tt.addChild("Simple");
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ss.addAttribute("Pref", "1 bar");
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ss.addAttribute("Tmax", "5000.");
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ss.addAttribute("Tmin", "100.");
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ss.addChild("t0", "298.15");
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ss.addChild("cp0", "0.0");
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std::string sval = fp2str(val);
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ss.addChild("h", sval);
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ss.addChild("s", "0.0");
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saveSpeciesData(0, s);
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delete s;
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s = 0;
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}
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//====================================================================================================================
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// Copy constructor
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/*
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* @param right Object to be copied
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*/
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FixedChemPotSSTP::FixedChemPotSSTP(const FixedChemPotSSTP& right) :
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SingleSpeciesTP()
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{
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*this = operator=(right);
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}
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//====================================================================================================================
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// Assignment operator
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/*
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* @param right Object to be copied
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*/
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FixedChemPotSSTP&
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FixedChemPotSSTP::operator=(const FixedChemPotSSTP& right)
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{
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if (&right != this) {
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SingleSpeciesTP::operator=(right);
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chemPot_ = right.chemPot_;
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}
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return *this;
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}
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//====================================================================================================================
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/*
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* Destructor for the routine (virtual)
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*
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*/
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FixedChemPotSSTP::~FixedChemPotSSTP()
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{
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}
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//====================================================================================================================
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// Duplication function
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/*
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* This virtual function is used to create a duplicate of the
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* current phase. It's used to duplicate the phase when given
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* a ThermoPhase pointer to the phase.
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*
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* @return It returns a ThermoPhase pointer.
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*/
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ThermoPhase* FixedChemPotSSTP::duplMyselfAsThermoPhase() const
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{
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return new FixedChemPotSSTP(*this);
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}
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//====================================================================================================================
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/*
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* ---- Utilities -----
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*/
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/*
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* Equation of state flag. Returns the value cStoichSubstance,
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* defined in mix_defs.h.
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*/
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int FixedChemPotSSTP::eosType() const
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{
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return cFixedChemPot;
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}
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/*
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* ---- Molar Thermodynamic properties of the solution ----
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*/
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/*
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* ----- Mechanical Equation of State ------
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*/
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//====================================================================================================================
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/*
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* Pressure. Units: Pa.
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* For an incompressible substance, the density is independent
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* of pressure. This method simply returns the stored
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* pressure value.
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*/
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doublereal FixedChemPotSSTP::pressure() const
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{
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return m_press;
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}
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//====================================================================================================================
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/*
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* Set the pressure at constant temperature. Units: Pa.
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* For an incompressible substance, the density is
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* independent of pressure. Therefore, this method only
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* stores the specified pressure value. It does not
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* modify the density.
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*/
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void FixedChemPotSSTP::setPressure(doublereal p)
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{
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m_press = p;
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}
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//====================================================================================================================
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/*
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* The isothermal compressibility. Units: 1/Pa.
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* The isothermal compressibility is defined as
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* \f[
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* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
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* \f]
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*
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* It's equal to zero for this model, since the molar volume
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* doesn't change with pressure or temperature.
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*/
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doublereal FixedChemPotSSTP::isothermalCompressibility() const
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{
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return 0.0;
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}
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//====================================================================================================================
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/*
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* The thermal expansion coefficient. Units: 1/K.
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* The thermal expansion coefficient is defined as
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*
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* \f[
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* \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
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* \f]
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*
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* It's equal to zero for this model, since the molar volume
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* doesn't change with pressure or temperature.
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*/
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doublereal FixedChemPotSSTP::thermalExpansionCoeff() const
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{
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return 0.0;
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}
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//====================================================================================================================
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/*
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* ---- Chemical Potentials and Activities ----
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*/
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//====================================================================================================================
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/*
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* This method returns the array of generalized
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* concentrations. For a stoichiometric substance, there is
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* only one species, and the generalized concentration is 1.0.
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*/
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void FixedChemPotSSTP::
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getActivityConcentrations(doublereal* c) const
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{
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c[0] = 1.0;
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}
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//====================================================================================================================
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/*
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* The standard concentration. This is defined as the concentration
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* by which the generalized concentration is normalized to produce
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* the activity.
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*/
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doublereal FixedChemPotSSTP::standardConcentration(size_t k) const
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{
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return 1.0;
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}
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//====================================================================================================================
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/*
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* Returns the natural logarithm of the standard
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* concentration of the kth species
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*/
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doublereal FixedChemPotSSTP::logStandardConc(size_t k) const
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{
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return 0.0;
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}
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//====================================================================================================================
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/*
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* Returns the units of the standard and generalized
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* concentrations Note they have the same units, as their
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* ratio is defined to be equal to the activity of the kth
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* species in the solution, which is unitless.
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*
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* This routine is used in print out applications where the
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* units are needed. Usually, MKS units are assumed throughout
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* the program and in the XML input files.
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*
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* uA[0] = kmol units - default = 1
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* uA[1] = m units - default = -nDim(), the number of spatial
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* dimensions in the Phase class.
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* uA[2] = kg units - default = 0;
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* uA[3] = Pa(pressure) units - default = 0;
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* uA[4] = Temperature units - default = 0;
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* uA[5] = time units - default = 0
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*/
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void FixedChemPotSSTP::
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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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/*
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* ---- Partial Molar Properties of the Solution ----
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*/
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void FixedChemPotSSTP::getPartialMolarVolumes(doublereal* vbar) const
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{
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vbar[0] = 0.0;
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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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*/
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//====================================================================================================================
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/*
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* Get the array of chemical potentials at unit activity
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* \f$ \mu^0_k \f$.
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*
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* For a stoichiometric substance, there is no activity term in
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* the chemical potential expression, and therefore the
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* standard chemical potential and the chemical potential
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* are both equal to the molar Gibbs function.
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*/
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void FixedChemPotSSTP::
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getStandardChemPotentials(doublereal* mu0) const
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{
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mu0[0] = chemPot_;
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}
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//====================================================================================================================
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/*
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* Get the nondimensional Enthalpy functions for the species
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* at their standard states at the current
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* <I>T</I> and <I>P</I> of the solution.
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* Molar enthalpy. Units: J/kmol. For an incompressible,
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* stoichiometric substance, the internal energy is
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* independent of pressure, and therefore the molar enthalpy
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* is \f[ \hat h(T, P) = \hat u(T) + P \hat v \f], where the
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* molar specific volume is constant.
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*/
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void FixedChemPotSSTP::getEnthalpy_RT(doublereal* hrt) const
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{
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double rt = _RT();
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hrt[0] = chemPot_ / rt;
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}
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//====================================================================================================================
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/*
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* Get the array of nondimensional Entropy functions for the
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* standard state species
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* at the current <I>T</I> and <I>P</I> of the solution.
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*/
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void FixedChemPotSSTP::getEntropy_R(doublereal* sr) const
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{
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sr[0] = 0.0;
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}
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//====================================================================================================================
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/*
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* Get the nondimensional Gibbs functions for the species
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* at their standard states of solution at the current T and P
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* of the solution
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*/
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void FixedChemPotSSTP::getGibbs_RT(doublereal* grt) const
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{
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double rt = _RT();
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grt[0] = chemPot_ / rt;
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}
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//====================================================================================================================
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/*
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* Get the nondimensional Gibbs functions for the standard
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* state of the species at the current T and P.
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*/
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void FixedChemPotSSTP::getCp_R(doublereal* cpr) const
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{
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cpr[0] = 0.0;
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}
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//====================================================================================================================
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/*
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* Molar internal energy (J/kmol).
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* For an incompressible,
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* stoichiometric substance, the molar internal energy is
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* independent of pressure. Since the thermodynamic properties
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* are specified by giving the standard-state enthalpy, the
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* term \f$ P_0 \hat v\f$ is subtracted from the specified molar
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* enthalpy to compute the molar internal energy.
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*/
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void FixedChemPotSSTP::getIntEnergy_RT(doublereal* urt) const
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{
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urt[0] = chemPot_;
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}
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//====================================================================================================================
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// Get the molar volumes of each species in their standard
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// states at the current <I>T</I> and <I>P</I> of the solution.
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/*
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* units = m^3 / kmol
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*
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* We set this to zero
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*
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* @param vbar On output this contains the standard volume of the species
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* and phase (m^3/kmol). Vector of length 1
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*/
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void FixedChemPotSSTP::getStandardVolumes(doublereal* vbar) const
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{
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vbar[0] = 0.0;
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}
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//====================================================================================================================
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/*
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* ---- Thermodynamic Values for the Species Reference States ----
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*/
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//====================================================================================================================
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void FixedChemPotSSTP::getIntEnergy_RT_ref(doublereal* urt) const
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{
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urt[0] = chemPot_;
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}
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//====================================================================================================================
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void FixedChemPotSSTP::getEnthalpy_RT_ref(doublereal* hrt) const
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{
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double rt = _RT();
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hrt[0] = chemPot_ / rt;
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}
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//====================================================================================================================
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void FixedChemPotSSTP::getEntropy_R_ref(doublereal* sr) const
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{
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sr[0] = 0.0;
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}
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//====================================================================================================================
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void FixedChemPotSSTP::getGibbs_RT_ref(doublereal* grt) const
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{
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double rt = _RT();
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grt[0] = chemPot_ / rt;
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}
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//====================================================================================================================
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void FixedChemPotSSTP::getGibbs_ref(doublereal* g) const
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{
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g[0] = chemPot_;
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}
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//====================================================================================================================
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void FixedChemPotSSTP::getCp_R_ref(doublereal* cpr) const
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{
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cpr[0] = 0.0;
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}
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//====================================================================================================================
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/*
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* ---- Saturation Properties
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*/
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//====================================================================================================================
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/*
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* ---- Initialization and Internal functions
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*/
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//====================================================================================================================
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/*
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* @internal Initialize. This method is provided to allow
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* subclasses to perform any initialization required after all
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* species have been added. For example, it might be used to
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* resize internal work arrays that must have an entry for
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* each species. The base class implementation does nothing,
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* and subclasses that do not require initialization do not
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* need to overload this method. When importing a CTML phase
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* description, this method is called just prior to returning
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* from function importPhase.
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*
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* @see importCTML.cpp
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*/
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void FixedChemPotSSTP::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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//====================================================================================================================
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void FixedChemPotSSTP::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("FixedChemPotSSTP::initThermoXML", "no thermo XML node");
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}
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XML_Node& tnode = phaseNode.child("thermo");
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std::string model = tnode["model"];
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if (model != "StoichSubstance" && model != "FixedChemPot" && model != "StoichSubstanceSSTP") {
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throw CanteraError("FixedChemPotSSTP::initThermoXML()",
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"thermo model attribute must be FixedChemPot or StoichSubstance or StoichSubstanceSSTP");
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}
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if (model == "FixedChemPot") {
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double val = ctml::getFloatDefaultUnits(tnode, "chemicalPotential", "J/kmol");
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chemPot_ = val;
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}
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SingleSpeciesTP::initThermoXML(phaseNode, id);
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}
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//====================================================================================================================
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/*
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* setParameters:
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*
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* Generic routine that is used to set the parameters used
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* by this model.
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* C[0] = density of phase [ kg/m3 ]
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*/
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void FixedChemPotSSTP::setParameters(int n, doublereal* const c)
|
|
{
|
|
chemPot_ = c[0];
|
|
}
|
|
//====================================================================================================================
|
|
/*
|
|
* getParameters:
|
|
*
|
|
* Generic routine that is used to get the parameters used
|
|
* by this model.
|
|
* n = 1
|
|
* C[0] = density of phase [ kg/m3 ]
|
|
*/
|
|
void FixedChemPotSSTP::getParameters(int& n, doublereal* const c) const
|
|
{
|
|
n = 1;
|
|
c[0] = chemPot_;
|
|
}
|
|
//====================================================================================================================
|
|
void FixedChemPotSSTP::setParametersFromXML(const XML_Node& eosdata)
|
|
{
|
|
std::string model = eosdata["model"];
|
|
if (model != "StoichSubstance" && model != "FixedChemPot" && model != "StoichSubstanceSSTP") {
|
|
throw CanteraError("FixedChemPotSSTP::setParametersFromXML",
|
|
"thermo model attribute must be FixedChemPot or StoichSubstance or StoichSubstanceSSTP");
|
|
}
|
|
if (model == "FixedChemPotSSTP") {
|
|
doublereal val = ctml::getFloatDefaultUnits(eosdata, "chemicalPotential", "J/kmol");
|
|
chemPot_ = val;
|
|
}
|
|
}
|
|
//====================================================================================================================
|
|
// Function to set the chemical potential directly
|
|
/*
|
|
* @param chemPot Value of the chemical potential (units J/kmol)
|
|
*/
|
|
void FixedChemPotSSTP::setChemicalPotential(doublereal chemPot)
|
|
{
|
|
chemPot_ = chemPot;
|
|
}
|
|
//====================================================================================================================
|
|
}
|