Added FixedChemPotSSTP object.
This is a utility object that will provide a bath species at a certain chemical potential to the equilibrium solver.
This commit is contained in:
Harry Moffat
parent
13f151a358
commit
a96f865403
6 changed files with 1148 additions and 9 deletions
492
Cantera/src/thermo/FixedChemPotSSTP.cpp
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492
Cantera/src/thermo/FixedChemPotSSTP.cpp
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/**
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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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* Copywrite (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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/*
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* $Id: FixedChemPotSSTP.cpp 255 2009-11-09 23:36:49Z hkmoffa $
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*/
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#include "ct_defs.h"
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#include "mix_defs.h"
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#include "FixedChemPotSSTP.h"
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#include "SpeciesThermo.h"
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#include "ThermoFactory.h"
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#include <string>
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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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//====================================================================================================================
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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 asci 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(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 == "-") id = "";
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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, 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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// 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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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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FixedChemPotSSTP *stp = new FixedChemPotSSTP(*this);
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return (ThermoPhase *) stp;
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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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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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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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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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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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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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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(int k) const {
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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(int k) const {
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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* 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, std::string id) {
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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 = 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) {
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chemPot_ = c[0];
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}
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//====================================================================================================================
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/*
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* getParameters:
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*
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* Generic routine that is used to get the parameters used
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* by this model.
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* n = 1
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* C[0] = density of phase [ kg/m3 ]
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*/
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void FixedChemPotSSTP::getParameters(int &n, doublereal * const c) const {
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n = 1;
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c[0] = chemPot_;
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}
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//====================================================================================================================
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void FixedChemPotSSTP::setParametersFromXML(const XML_Node& eosdata) {
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std::string model = eosdata["model"];
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if (model != "StoichSubstance" && model != "FixedChemPot" && model != "StoichSubstanceSSTP") {
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throw CanteraError("FixedChemPotSSTP::setParametersFromXML",
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"thermo model attribute must be FixedChemPot or StoichSubstance or StoichSubstanceSSTP");
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}
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if (model == "FixedChemPotSSTP") {
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doublereal val = getFloatDefaultUnits(eosdata, "chemicalPotential", "J/kmol");
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||||
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;
|
||||
}
|
||||
//====================================================================================================================
|
||||
}
|
||||
630
Cantera/src/thermo/FixedChemPotSSTP.h
Normal file
630
Cantera/src/thermo/FixedChemPotSSTP.h
Normal file
|
|
@ -0,0 +1,630 @@
|
|||
/**
|
||||
* @file FixedChemPotSSTP.h
|
||||
* Header file for the FixedChemPotSSTP class, which represents a fixed-composition
|
||||
* incompressible substance with a constant chemical potential (see \ref thermoprops and
|
||||
* class \link Cantera::FixedChemPotSSTP FixedChemPotSSTP\endlink)
|
||||
*/
|
||||
|
||||
/*
|
||||
* Copywrite (2005) Sandia Corporation. Under the terms of
|
||||
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
|
||||
* U.S. Government retains certain rights in this software.
|
||||
*/
|
||||
|
||||
/*
|
||||
* $Date: 2009-11-09 16:36:49 -0700 (Mon, 09 Nov 2009) $
|
||||
* $Revision: 255 $
|
||||
*/
|
||||
|
||||
#ifndef CT_FIXEDCHEMPOTSSTP_H
|
||||
#define CT_FIXEDCHEMPOTSSTP_H
|
||||
|
||||
#include "mix_defs.h"
|
||||
#include "SingleSpeciesTP.h"
|
||||
#include "SpeciesThermo.h"
|
||||
|
||||
namespace Cantera {
|
||||
|
||||
//! Class %FixedChemPotSSTP represents a stoichiometric (fixed
|
||||
//! composition) incompressible substance.
|
||||
/*!
|
||||
* This class internally changes the independent degree of freedom from
|
||||
* density to pressure. This is necessary because the phase is
|
||||
* incompressible. It uses a zero volume approximation.
|
||||
*
|
||||
*
|
||||
* <b> Specification of Species Standard %State Properties </b>
|
||||
*
|
||||
* This class inherits from SingleSpeciesTP.
|
||||
* It uses a single value for the chemical potential which is assumed to be constant
|
||||
* with respect to temperature and pressure.
|
||||
*
|
||||
* The reference state thermodynamics is inherited from SingleSpeciesTP. However,
|
||||
* it's only used to set the initial chemical potential to the value
|
||||
* of the chemical potential at the starting conditions. Thereafter,
|
||||
* it is ignored.
|
||||
*
|
||||
* For a zero volume material, the internal energy and the enthalpy are
|
||||
* equal to the chemical potential. The entropy, the heat capacity, and the molar volume
|
||||
* are equal to zero.
|
||||
*
|
||||
*
|
||||
* <b> Specification of Solution Thermodynamic Properties </b>
|
||||
*
|
||||
* All solution properties are obtained from the standard state
|
||||
* species functions, since there is only one species in the phase.
|
||||
*
|
||||
* <b> Application within %Kinetics Managers </b>
|
||||
*
|
||||
* The standard concentration is equal to 1.0. This means that the
|
||||
* kinetics operator works on an (activities basis). Since this
|
||||
* is a stoichiometric substance, this means that the concentration
|
||||
* of this phase drops out of kinetics expressions.
|
||||
*
|
||||
* An example of a reaction using this is a sticking coefficient
|
||||
* reaction of a substance in an ideal gas phase on a surface with a bulk phase
|
||||
* species in this phase. In this case, the rate of progress for this
|
||||
* reaction, \f$ R_s \f$, may be expressed via the following equation:
|
||||
* \f[
|
||||
* R_s = k_s C_{gas}
|
||||
* \f]
|
||||
* where the units for \f$ R_s \f$ are kmol m-2 s-1. \f$ C_{gas} \f$ has units
|
||||
* of kmol m-3. Therefore, the kinetic rate constant, \f$ k_s \f$, has
|
||||
* units of m s-1. Nowhere does the concentration of the bulk phase
|
||||
* appear in the rate constant expression, since it's a stoichiometric
|
||||
* phase, and the activity is always equal to 1.0.
|
||||
*
|
||||
* <b> Instanteation of the Class </b>
|
||||
*
|
||||
* The constructor for this phase is located in the default ThermoFactory
|
||||
* for %Cantera. A new %FixedChemPotSSTP may be created by a standalone xml file
|
||||
* which is given below.
|
||||
*
|
||||
* It may also be created by the following code snippets. The code
|
||||
* includes the special member function setChemicalPotential( chempot), which
|
||||
* sets the chemical potential to a specific value in J / kmol.
|
||||
*
|
||||
* @code
|
||||
* sprintf(file_ID,"%s#Li(Fixed)", iFile);
|
||||
* XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
|
||||
* FixedChemPotSSTP *LiFixed = new FixedChemPotSSTP(*xm);
|
||||
// Set the chemical potential to -2.3E7 J/kmol
|
||||
* LiFixed->setChemicalPotential(-2.3E7.)
|
||||
* @endcode
|
||||
*
|
||||
* or by the following call to importPhase():
|
||||
*
|
||||
* @code
|
||||
* sprintf(file_ID,"%s#NaCl(S)", iFile);
|
||||
* XML_Node *xm = get_XML_NameID("phase", file_ID, 0);
|
||||
* FixedChemPotSSTP solid;
|
||||
* importPhase(*xm, &solid);
|
||||
* @endcode
|
||||
*
|
||||
* <b> XML Example </b>
|
||||
*
|
||||
* The phase model name for this is called StoichSubstance. It must be supplied
|
||||
* as the model attribute of the thermo XML element entry.
|
||||
* Within the phase XML block,
|
||||
* the density of the phase must be specified. An example of an XML file
|
||||
* this phase is given below.
|
||||
*
|
||||
* @verbatim
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase NaCl(S) -->
|
||||
<phase dim="3" id="LiFixed">
|
||||
<elementArray datasrc="elements.xml">
|
||||
Li
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_Li(Fixed)">
|
||||
LiFixed
|
||||
</speciesArray>
|
||||
<thermo model="FixedChemPot">
|
||||
<chemicalPotential units="J/kmol"> -2.3E7 </chemicalPotential>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_Li(Fixed)">
|
||||
|
||||
<species name="LiFixed">
|
||||
<atomArray> Li:1 </atomArray>
|
||||
<thermo>
|
||||
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
|
||||
<floatArray size="7">
|
||||
50.72389, 6.672267, -2.517167,
|
||||
10.15934, -0.200675, -427.2115,
|
||||
130.3973
|
||||
</floatArray>
|
||||
</Shomate>
|
||||
</thermo>
|
||||
</species>
|
||||
</speciesData>
|
||||
</ctml>
|
||||
@endverbatim
|
||||
*
|
||||
* The model attribute, "FixedChemPot", on the thermo element
|
||||
* identifies the phase as being a FixedChemPotSSTP object.
|
||||
*
|
||||
* @ingroup thermoprops
|
||||
*/
|
||||
class FixedChemPotSSTP : public SingleSpeciesTP {
|
||||
|
||||
public:
|
||||
|
||||
//! Default constructor for the FixedChemPotSSTP class
|
||||
FixedChemPotSSTP();
|
||||
|
||||
//! Construct and initialize a FixedChemPotSSTP ThermoPhase object
|
||||
//! directly from an asci input file
|
||||
/*!
|
||||
* @param infile name of the input file
|
||||
* @param id name of the phase id in the file.
|
||||
* If this is blank, the first phase in the file is used.
|
||||
*/
|
||||
FixedChemPotSSTP(std::string infile, std::string id = "");
|
||||
|
||||
//! Construct and initialize a FixedChemPotSSTP ThermoPhase object
|
||||
//! directly from an XML database
|
||||
/*!
|
||||
* @param phaseRef XML node pointing to a FixedChemPotSSTP description
|
||||
* @param id Id of the phase.
|
||||
*/
|
||||
FixedChemPotSSTP(XML_Node& phaseRef, std::string id = "");
|
||||
|
||||
//! Copy constructor
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
FixedChemPotSSTP(const FixedChemPotSSTP &right);
|
||||
|
||||
//! Assignment operator
|
||||
/*!
|
||||
* @param right Object to be copied
|
||||
*/
|
||||
FixedChemPotSSTP & operator=(const FixedChemPotSSTP & right);
|
||||
|
||||
//! Destructor for the routine (virtual)
|
||||
virtual ~FixedChemPotSSTP();
|
||||
|
||||
//! Duplication function
|
||||
/*!
|
||||
* This virtual function is used to create a duplicate of the
|
||||
* current phase. It's used to duplicate the phase when given
|
||||
* a ThermoPhase pointer to the phase.
|
||||
*
|
||||
* @return It returns a ThermoPhase pointer.
|
||||
*/
|
||||
ThermoPhase *duplMyselfAsThermoPhase() const;
|
||||
|
||||
/**
|
||||
*
|
||||
* @name Utilities
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* Equation of state flag.
|
||||
*
|
||||
* Returns the value cStoichSubstance, defined in mix_defs.h.
|
||||
*/
|
||||
virtual int eosType() const;
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Molar Thermodynamic Properties of the Solution
|
||||
* @{
|
||||
*/
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Mechanical Equation of State
|
||||
* @{
|
||||
*/
|
||||
|
||||
|
||||
//! Report the Pressure. Units: Pa.
|
||||
/*!
|
||||
* For an incompressible substance, the density is independent
|
||||
* of pressure. This method simply returns the storred
|
||||
* pressure value.
|
||||
*/
|
||||
virtual doublereal pressure() const;
|
||||
|
||||
//! Set the pressure at constant temperature. Units: Pa.
|
||||
/*!
|
||||
* For an incompressible substance, the density is
|
||||
* independent of pressure. Therefore, this method only
|
||||
* stores the specified pressure value. It does not
|
||||
* modify the density.
|
||||
*
|
||||
* @param p Pressure (units - Pa)
|
||||
*/
|
||||
virtual void setPressure(doublereal p);
|
||||
|
||||
//! Returns the isothermal compressibility. Units: 1/Pa.
|
||||
/*!
|
||||
* The isothermal compressibility is defined as
|
||||
* \f[
|
||||
* \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
|
||||
* \f]
|
||||
*/
|
||||
virtual doublereal isothermalCompressibility() 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 ;
|
||||
|
||||
/**
|
||||
* @}
|
||||
* @name Activities, Standard States, and Activity Concentrations
|
||||
*
|
||||
* This section is largely handled by parent classes, since there
|
||||
* is only one species. Therefore, the activity is equal to one.
|
||||
* @{
|
||||
*/
|
||||
|
||||
//! This method returns an array of generalized concentrations
|
||||
/*!
|
||||
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
|
||||
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
|
||||
* defined below and \f$ a_k \f$ are activities used in the
|
||||
* thermodynamic functions. These activity (or generalized)
|
||||
* concentrations are used
|
||||
* by kinetics manager classes to compute the forward and
|
||||
* reverse rates of elementary reactions.
|
||||
*
|
||||
* For a stoichiomeetric substance, there is
|
||||
* only one species, and the generalized concentration is 1.0.
|
||||
*
|
||||
* @param c Output array of generalized concentrations. The
|
||||
* units depend upon the implementation of the
|
||||
* reaction rate expressions within the phase.
|
||||
*/
|
||||
virtual void getActivityConcentrations(doublereal* c) const;
|
||||
|
||||
//! Return the standard concentration for the kth species
|
||||
/*!
|
||||
* The standard concentration \f$ C^0_k \f$ used to normalize
|
||||
* the activity (i.e., generalized) concentration.
|
||||
* This phase assumes that the kinetics operator works on an
|
||||
* dimensionless basis. Thus, the standard concentration is
|
||||
* equal to 1.0.
|
||||
*
|
||||
* @param k Optional parameter indicating the species. The default
|
||||
* is to assume this refers to species 0.
|
||||
* @return
|
||||
* Returns The standard Concentration as 1.0
|
||||
*/
|
||||
virtual doublereal standardConcentration(int k=0) const;
|
||||
|
||||
//! Natural logarithm of the standard concentration of the kth species.
|
||||
/*!
|
||||
* @param k index of the species (defaults to zero)
|
||||
*/
|
||||
virtual doublereal logStandardConc(int k=0) const;
|
||||
|
||||
//! Get the array of chemical potentials at unit activity for the species
|
||||
//! at their standard states at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*!
|
||||
* For a stoichiometric substance, there is no activity term in
|
||||
* the chemical potential expression, and therefore the
|
||||
* standard chemical potential and the chemical potential
|
||||
* are both equal to the molar Gibbs function.
|
||||
*
|
||||
* These are the standard state chemical potentials \f$ \mu^0_k(T,P)
|
||||
* \f$. The values are evaluated at the current
|
||||
* temperature and pressure of the solution
|
||||
*
|
||||
* @param mu0 Output vector of chemical potentials.
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getStandardChemPotentials(doublereal* mu0) const;
|
||||
|
||||
//! Returns the units of the standard and generalized concentrations.
|
||||
/*!
|
||||
* Note they have the same units, as their
|
||||
* ratio is defined to be equal to the activity of the kth
|
||||
* species in the solution, which is unitless.
|
||||
*
|
||||
* This routine is used in print out applications where the
|
||||
* units are needed. Usually, MKS units are assumed throughout
|
||||
* the program and in the XML input files.
|
||||
*
|
||||
* The base %ThermoPhase class assigns thedefault quantities
|
||||
* of (kmol/m3) for all species.
|
||||
* Inherited classes are responsible for overriding the default
|
||||
* values if necessary.
|
||||
*
|
||||
* @param uA Output vector containing the units
|
||||
* uA[0] = kmol units - default = 1
|
||||
* uA[1] = m units - default = -nDim(), the number of spatial
|
||||
* dimensions in the Phase class.
|
||||
* uA[2] = kg units - default = 0;
|
||||
* uA[3] = Pa(pressure) units - default = 0;
|
||||
* uA[4] = Temperature units - default = 0;
|
||||
* uA[5] = time units - default = 0
|
||||
* @param k species index. Defaults to 0.
|
||||
* @param sizeUA output int containing the size of the vector.
|
||||
* Currently, this is equal to 6.
|
||||
*/
|
||||
virtual void getUnitsStandardConc(doublereal *uA, int k = 0,
|
||||
int sizeUA = 6) const;
|
||||
|
||||
//@}
|
||||
/// @name Partial Molar Properties of the Solution
|
||||
///
|
||||
/// These properties are handled by the parent class,
|
||||
/// SingleSpeciesTP
|
||||
//@{
|
||||
|
||||
//! Get the species partial molar volumes. Units: m^3/kmol.
|
||||
/*!
|
||||
* This is the phase molar volume. \f$ V(T,P) = V_o(T,P) \f$.
|
||||
*
|
||||
* set to zero.
|
||||
*
|
||||
* @param vbar On return, contains the molar volume of the single species
|
||||
* and the phase. Units are m^3 / kmol. Length = 1
|
||||
*/
|
||||
void getPartialMolarVolumes(doublereal* vbar) const;
|
||||
|
||||
//@}
|
||||
/// @name Properties of the Standard State of the Species in the Solution
|
||||
//@{
|
||||
|
||||
//! Get the nondimensional Enthalpy functions for the species
|
||||
//! at their standard states at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*!
|
||||
* @param hrt Output vector of nondimensional standard state enthalpies.
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getEnthalpy_RT(doublereal* hrt) const;
|
||||
|
||||
//! Get the array of nondimensional Entropy functions for the
|
||||
//! standard state species at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*!
|
||||
* @param sr Output vector of nondimensional standard state entropies.
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getEntropy_R(doublereal* sr) const;
|
||||
|
||||
//! Get the nondimensional Gibbs functions for the species
|
||||
//! in their standard states at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*!
|
||||
* @param grt Output vector of nondimensional standard state gibbs free energies
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getGibbs_RT(doublereal* grt) const;
|
||||
|
||||
//! Get the nondimensional Heat Capacities at constant
|
||||
//! pressure for the species standard states
|
||||
//! at the current <I>T</I> and <I>P</I> of the solution
|
||||
/*!
|
||||
* @param cpr Output vector of nondimensional standard state heat capacities
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getCp_R(doublereal* cpr) const;
|
||||
|
||||
//! Returns the vector of nondimensional Internal Energies of the standard
|
||||
//! state species at the current <I>T</I> and <I>P</I> of the solution
|
||||
/*!
|
||||
* For an incompressible,
|
||||
* stoichiometric substance, the molar internal energy is
|
||||
* independent of pressure. Since the thermodynamic properties
|
||||
* are specified by giving the standard-state enthalpy, the
|
||||
* term \f$ P_{ref} \hat v\f$ is subtracted from the specified reference molar
|
||||
* enthalpy to compute the standard state molar internal energy.
|
||||
*
|
||||
* @param urt output vector of nondimensional standard state
|
||||
* internal energies of the species. Length: m_kk.
|
||||
*/
|
||||
virtual void getIntEnergy_RT(doublereal* urt) const;
|
||||
|
||||
//! Get the molar volumes of each species in their standard
|
||||
//! states at the current <I>T</I> and <I>P</I> of the solution.
|
||||
/*
|
||||
* units = m^3 / kmol
|
||||
*
|
||||
* We set this to zero
|
||||
*
|
||||
* @param vbar On output this contains the standard volume of the species
|
||||
* and phase (m^3/kmol). Vector of length 1
|
||||
*/
|
||||
virtual void getStandardVolumes(doublereal* vbar) const;
|
||||
|
||||
//@}
|
||||
/// @name Thermodynamic Values for the Species Reference States
|
||||
//@{
|
||||
|
||||
//! Returns the vector of nondimensional
|
||||
//! internal Energies of the reference state at the current temperature
|
||||
//! of the solution and the reference pressure for each species.
|
||||
/*!
|
||||
* @param urt Output vector of nondimensional reference state
|
||||
* internal energies of the species.
|
||||
* Length: m_kk
|
||||
*/
|
||||
virtual void getIntEnergy_RT_ref(doublereal *urt) const;
|
||||
|
||||
//@}
|
||||
/// @name Thermodynamic Values for the Species Reference State
|
||||
///
|
||||
|
||||
/*!
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
* This function is resolved in this class. It is assumed that the m_spthermo species thermo
|
||||
* pointer is populated and yields the reference state.
|
||||
*
|
||||
* @param hrt Output vector containing the nondimensional reference state enthalpies
|
||||
* Length: m_kk.
|
||||
*/
|
||||
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
|
||||
|
||||
/*!
|
||||
* Returns the vector of nondimensional
|
||||
* enthalpies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
*
|
||||
* This function is resolved in this class. It is assumed that the m_spthermo species thermo
|
||||
* pointer is populated and yields the reference state.
|
||||
*
|
||||
* @param grt Output vector containing the nondimensional reference state
|
||||
* Gibbs Free energies. Length: m_kk.
|
||||
*/
|
||||
virtual void getGibbs_RT_ref(doublereal *grt) const;
|
||||
|
||||
|
||||
/*!
|
||||
* Returns the vector of the
|
||||
* gibbs function of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for the species.
|
||||
* units = J/kmol
|
||||
*
|
||||
* This function is resolved in this class. It is assumed that the m_spthermo species thermo
|
||||
* pointer is populated and yields the reference state.
|
||||
*
|
||||
* @param g Output vector containing the reference state
|
||||
* Gibbs Free energies. Length: m_kk. Units: J/kmol.
|
||||
*/
|
||||
virtual void getGibbs_ref(doublereal *g) const;
|
||||
|
||||
/*!
|
||||
* Returns the vector of nondimensional
|
||||
* entropies of the reference state at the current temperature
|
||||
* of the solution and the reference pressure for each species.
|
||||
*
|
||||
* This function is resolved in this class. It is assumed that the m_spthermo species thermo
|
||||
* pointer is populated and yields the reference state.
|
||||
*
|
||||
* @param er Output vector containing the nondimensional reference state
|
||||
* entropies. Length: m_kk.
|
||||
*/
|
||||
virtual void getEntropy_R_ref(doublereal *er) const;
|
||||
|
||||
/*!
|
||||
* Returns the vector of nondimensional
|
||||
* constant pressure heat capacities of the reference state
|
||||
* at the current temperature of the solution
|
||||
* and reference pressure for each species.
|
||||
*
|
||||
* This function is resolved in this class. It is assumed that the m_spthermo species thermo
|
||||
* pointer is populated and yields the reference state.
|
||||
*
|
||||
* @param cprt Output vector of nondimensional reference state
|
||||
* heat capacities at constant pressure for the species.
|
||||
* Length: m_kk
|
||||
*/
|
||||
virtual void getCp_R_ref(doublereal *cprt) const;
|
||||
|
||||
|
||||
|
||||
|
||||
/*
|
||||
* ---- Critical State Properties
|
||||
*/
|
||||
|
||||
|
||||
/*
|
||||
* ---- Saturation Properties
|
||||
*/
|
||||
|
||||
/*
|
||||
* @internal Initialize. This method is provided to allow
|
||||
* subclasses to perform any initialization required after all
|
||||
* species have been added. For example, it might be used to
|
||||
* resize internal work arrays that must have an entry for
|
||||
* each species. The base class implementation does nothing,
|
||||
* and subclasses that do not require initialization do not
|
||||
* need to overload this method. When importing a CTML phase
|
||||
* description, this method is called just prior to returning
|
||||
* from function importPhase.
|
||||
*
|
||||
* @see importCTML.cpp
|
||||
*/
|
||||
virtual void initThermo();
|
||||
|
||||
|
||||
virtual void initThermoXML(XML_Node& phaseNode, std::string id);
|
||||
|
||||
//! Set the equation of state parameters
|
||||
/*!
|
||||
* @internal
|
||||
* The number and meaning of these depends on the subclass.
|
||||
*
|
||||
* @param n number of parameters
|
||||
* @param c array of \a n coefficients
|
||||
* c[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
virtual void setParameters(int n, doublereal * const c);
|
||||
|
||||
//! Get the equation of state parameters in a vector
|
||||
/*!
|
||||
* @internal
|
||||
*
|
||||
* @param n number of parameters
|
||||
* @param c array of \a n coefficients
|
||||
*
|
||||
* For this phase:
|
||||
* - n = 1
|
||||
* - c[0] = density of phase [ kg/m3 ]
|
||||
*/
|
||||
virtual void getParameters(int &n, doublereal * const c) const;
|
||||
|
||||
//! Set equation of state parameter values from XML entries.
|
||||
/*!
|
||||
* This method is called by function importPhase() in
|
||||
* file importCTML.cpp when processing a phase definition in
|
||||
* an input file. It should be overloaded in subclasses to set
|
||||
* any parameters that are specific to that particular phase
|
||||
* model. Note, this method is called before the phase is
|
||||
* initialzed with elements and/or species.
|
||||
*
|
||||
* For this phase, the chemical potential is set
|
||||
*
|
||||
* @param eosdata An XML_Node object corresponding to
|
||||
* the "thermo" entry for this phase in the input file.
|
||||
*
|
||||
* eosdata points to the thermo block, and looks like this:
|
||||
*
|
||||
* @verbatim
|
||||
<phase id="stoichsolid" >
|
||||
<thermo model="FixedChemPot">
|
||||
<chemicalPotential units="J/kmol"> -2.7E7 </chemicalPotential>
|
||||
</thermo>
|
||||
</phase> @endverbatim
|
||||
*
|
||||
*/
|
||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
||||
|
||||
|
||||
//! Function to set the chemical potential directly
|
||||
/*!
|
||||
* @param chemPot Value of the chemical potential (units J/kmol)
|
||||
*/
|
||||
void setChemicalPotential(doublereal chemPot);
|
||||
|
||||
protected:
|
||||
|
||||
|
||||
double chemPot_;
|
||||
|
||||
};
|
||||
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
@ -80,10 +80,10 @@ endif
|
|||
ifeq ($(do_issp),1)
|
||||
ISSP_OBJ = IdealSolidSolnPhase.o StoichSubstanceSSTP.o SingleSpeciesTP.o MineralEQ3.o \
|
||||
GibbsExcessVPSSTP.o PseudoBinaryVPSSTP.o MargulesVPSSTP.o \
|
||||
IonsFromNeutralVPSSTP.o PDSS_IonsFromNeutral.o
|
||||
IonsFromNeutralVPSSTP.o PDSS_IonsFromNeutral.o FixedChemPotSSTP.o
|
||||
ISSP_H = IdealSolidSolnPhase.h StoichSubstanceSSTP.h SingleSpeciesTP.h MineralEQ3.h \
|
||||
GibbsExcessVPSSTP.h PseudoBinaryVPSSTP.h MargulesVPSSTP.h \
|
||||
IonsFromNeutralVPSSTP.h PDSS_IonsFromNeutral.h
|
||||
IonsFromNeutralVPSSTP.h PDSS_IonsFromNeutral.h FixedChemPotSSTP.h
|
||||
endif
|
||||
|
||||
CATHERMO_OBJ = $(THERMO_OBJ) $(ELECTRO_OBJ) $(ISSP_OBJ)
|
||||
|
|
|
|||
|
|
@ -346,7 +346,7 @@ namespace Cantera {
|
|||
* This member function is resolved here. A single species phase obtains its
|
||||
* thermo from the standard state function.
|
||||
*
|
||||
* @param cpbar On return, Contains the molar volume of the single species
|
||||
* @param vbar On return, Contains the molar volume of the single species
|
||||
* and the phase. Units are m^3 / kmol. Length = 1
|
||||
*/
|
||||
void SingleSpeciesTP::getPartialMolarVolumes(doublereal* vbar) const {
|
||||
|
|
@ -514,7 +514,11 @@ namespace Cantera {
|
|||
void SingleSpeciesTP::setState_UV(doublereal u, doublereal v,
|
||||
doublereal tol) {
|
||||
doublereal dt;
|
||||
setDensity(1.0/v);
|
||||
if (v == 0.0) {
|
||||
setDensity(1.0E100);
|
||||
} else {
|
||||
setDensity(1.0/v);
|
||||
}
|
||||
for (int n = 0; n < 50; n++) {
|
||||
dt = (u - intEnergy_mass())/cv_mass();
|
||||
if (dt > 100.0) dt = 100.0;
|
||||
|
|
@ -548,7 +552,11 @@ namespace Cantera {
|
|||
void SingleSpeciesTP::setState_SV(doublereal s, doublereal v,
|
||||
doublereal tol) {
|
||||
doublereal dt;
|
||||
setDensity(1.0/v);
|
||||
if (v == 0.0) {
|
||||
setDensity(1.0E100);
|
||||
} else {
|
||||
setDensity(1.0/v);
|
||||
}
|
||||
for (int n = 0; n < 50; n++) {
|
||||
dt = (s - entropy_mass())*temperature()/cv_mass();
|
||||
if (dt > 100.0) dt = 100.0;
|
||||
|
|
|
|||
|
|
@ -51,7 +51,6 @@
|
|||
#ifdef WITH_STOICH_SUBSTANCE
|
||||
#ifdef USE_SSTP
|
||||
#include "StoichSubstanceSSTP.h"
|
||||
|
||||
#else
|
||||
#include "StoichSubstance.h"
|
||||
#endif
|
||||
|
|
@ -60,6 +59,7 @@
|
|||
#ifdef WITH_STOICH_SUBSTANCE
|
||||
#include "MineralEQ3.h"
|
||||
#include "MetalSHEelectrons.h"
|
||||
#include "FixedChemPotSSTP.h"
|
||||
#endif
|
||||
|
||||
//#include "importCTML.h"
|
||||
|
|
@ -91,7 +91,7 @@ namespace Cantera {
|
|||
/*!
|
||||
* @deprecated This entire structure could be replaced with a std::map
|
||||
*/
|
||||
static int ntypes = 18;
|
||||
static int ntypes = 19;
|
||||
|
||||
//! Define the string name of the %ThermoPhase types that are handled by this factory routine
|
||||
static string _types[] = {"IdealGas", "Incompressible",
|
||||
|
|
@ -100,7 +100,7 @@ namespace Cantera {
|
|||
"HMW", "IdealSolidSolution", "DebyeHuckel",
|
||||
"IdealMolalSolution", "IdealGasVPSS",
|
||||
"MineralEQ3", "MetalSHEelectrons", "Margules",
|
||||
"IonsFromNeutralMolecule"
|
||||
"IonsFromNeutralMolecule", "FixedChemPot"
|
||||
};
|
||||
|
||||
//! Define the integer id of the %ThermoPhase types that are handled by this factory routine
|
||||
|
|
@ -110,7 +110,7 @@ namespace Cantera {
|
|||
cHMW, cIdealSolidSolnPhase, cDebyeHuckel,
|
||||
cIdealMolalSoln, cVPSS_IdealGas,
|
||||
cMineralEQ3, cMetalSHEelectrons,
|
||||
cMargulesVPSSTP, cIonsFromNeutral
|
||||
cMargulesVPSSTP, cIonsFromNeutral, cFixedChemPot
|
||||
};
|
||||
|
||||
/*
|
||||
|
|
@ -173,6 +173,12 @@ namespace Cantera {
|
|||
break;
|
||||
#endif
|
||||
|
||||
#ifdef WITH_STOICH_SUBSTANCE
|
||||
case cFixedChemPot:
|
||||
th = new FixedChemPotSSTP;
|
||||
break;
|
||||
#endif
|
||||
|
||||
#ifdef WITH_STOICH_SUBSTANCE
|
||||
case cMineralEQ3:
|
||||
th = new MineralEQ3();
|
||||
|
|
|
|||
|
|
@ -55,6 +55,9 @@ namespace Cantera {
|
|||
/// An edge between two 2D surfaces
|
||||
const int cEdge = 6;
|
||||
|
||||
//! Stoichiometric compound with a constant chemical potential
|
||||
const int cFixedChemPot = 70;
|
||||
|
||||
/// Constant partial molar volume solution IdealSolidSolnPhase.h
|
||||
const int cIdealSolidSolnPhase = 5009;
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue