602 lines
16 KiB
C++
602 lines
16 KiB
C++
/**
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* @file MineralEQ3.cpp
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* Definition file for the MineralEQ3 class, which represents a fixed-composition
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* incompressible substance (see \ref thermoprops and
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* class \link Cantera::MineralEQ3 MineralEQ3\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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* Copyright 2001 California Institute of Technology
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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/MineralEQ3.h"
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#include "cantera/thermo/SpeciesThermo.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include "cantera/thermo/MineralEQ3.h"
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#include <string>
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using namespace std;
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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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* Default Constructor for the MineralEQ3 class
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*/
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MineralEQ3::MineralEQ3():
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StoichSubstanceSSTP()
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{
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}
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// Create and initialize a MineralEQ3 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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MineralEQ3::MineralEQ3(std::string infile, std::string id) :
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StoichSubstanceSSTP()
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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("MineralEQ3::MineralEQ3",
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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 != "MineralEQ3") {
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throw CanteraError("MineralEQ3::MineralEQ3",
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"thermo model attribute must be StoichSubstance");
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}
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importPhase(*xphase, this);
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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 MineralEQ3 description
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* @param id Id of the phase.
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*/
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MineralEQ3::MineralEQ3(XML_Node& xmlphase, std::string id) :
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StoichSubstanceSSTP()
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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("MineralEQ3::MineralEQ3",
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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 != "MineralEQ3") {
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throw CanteraError("MineralEQ3::MineralEQ3",
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"thermo model attribute must be StoichSubstance");
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}
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importPhase(xmlphase, this);
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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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MineralEQ3::MineralEQ3(const MineralEQ3& right) :
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StoichSubstanceSSTP()
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{
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*this = operator=(right);
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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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MineralEQ3&
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MineralEQ3::operator=(const MineralEQ3& right)
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{
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if (&right == this) {
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return *this;
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}
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StoichSubstanceSSTP::operator=(right);
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m_Mu0_pr_tr = right.m_Mu0_pr_tr;
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m_Entrop_pr_tr = right.m_Entrop_pr_tr;
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m_deltaG_formation_pr_tr = right.m_deltaG_formation_pr_tr;
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m_deltaH_formation_pr_tr = right.m_deltaH_formation_pr_tr;
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m_V0_pr_tr = right.m_V0_pr_tr;
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m_a = right.m_a;
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m_b = right.m_b;
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m_c = right.m_c;
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return *this;
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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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MineralEQ3::~MineralEQ3()
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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* MineralEQ3::duplMyselfAsThermoPhase() const
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{
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MineralEQ3* stp = new MineralEQ3(*this);
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return (ThermoPhase*) stp;
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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 MineralEQ3::eosType() const
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{
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return cStoichSubstance;
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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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* 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 MineralEQ3::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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* 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 MineralEQ3::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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* 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 MineralEQ3::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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* 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 MineralEQ3::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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* ---- Chemical Potentials and Activities ----
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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 stoichiomeetric 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 MineralEQ3::
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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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* 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 MineralEQ3::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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* 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 MineralEQ3::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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* 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 MineralEQ3::
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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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* ---- Partial Molar Properties of the Solution ----
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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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* 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 MineralEQ3::
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getStandardChemPotentials(doublereal* mu0) const
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{
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getGibbs_RT(mu0);
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mu0[0] *= GasConstant * temperature();
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}
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/*
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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 MineralEQ3::getEnthalpy_RT(doublereal* hrt) const
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{
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getEnthalpy_RT_ref(hrt);
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doublereal RT = GasConstant * temperature();
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doublereal presCorrect = (m_press - m_p0) / molarDensity();
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hrt[0] += presCorrect / RT;
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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 MineralEQ3::getEntropy_R(doublereal* sr) const
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{
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getEntropy_R_ref(sr);
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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 MineralEQ3::getGibbs_RT(doublereal* grt) const
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{
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getEnthalpy_RT(grt);
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grt[0] -= m_s0_R[0];
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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 MineralEQ3::getCp_R(doublereal* cpr) const
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{
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_updateThermo();
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cpr[0] = m_cp0_R[0];
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}
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/*
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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 MineralEQ3::getIntEnergy_RT(doublereal* urt) const
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{
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_updateThermo();
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doublereal RT = GasConstant * temperature();
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doublereal PV = m_p0 / molarDensity();
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urt[0] = m_h0_RT[0] - PV / RT;
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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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* Molar internal energy or the reference state at the current
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* temperature, T (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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* Note, this is equal to the standard state internal energy
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* evaluated at the reference pressure.
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*/
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void MineralEQ3::getIntEnergy_RT_ref(doublereal* urt) const
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{
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_updateThermo();
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doublereal RT = GasConstant * temperature();
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doublereal PV = m_p0 / molarDensity();
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urt[0] = m_h0_RT[0] - PV / RT;
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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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* ---- Initialization and Internal functions
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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 MineralEQ3::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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StoichSubstanceSSTP::initThermo();
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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 MineralEQ3::setParameters(int n, doublereal* const c)
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{
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doublereal rho = c[0];
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setDensity(rho);
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}
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/**
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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 MineralEQ3::getParameters(int& n, doublereal* const c) const
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{
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doublereal rho = density();
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n = 1;
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c[0] = rho;
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}
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// Initialize the phase parameters from an XML file.
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/*
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* initThermoXML() (virtual from ThermoPhase)
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*
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* This gets called from importPhase(). It processes the XML file
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* after the species are set up. This is the main routine for
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* reading in activity coefficient parameters.
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*
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* @param phaseNode This object must be the phase node of a
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* complete XML tree
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* description of the phase, including all of the
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* species data. In other words while "phase" must
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* point to an XML phase object, it must have
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* sibling nodes "speciesData" that describe
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* the species in the phase.
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* @param id ID of the phase. If nonnull, a check is done
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* to see if phaseNode is pointing to the phase
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* with the correct id.
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*/
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void MineralEQ3::initThermoXML(XML_Node& phaseNode, 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("HMWSoln::initThermoXML",
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"no thermo XML node");
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}
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std::vector<const XML_Node*> xspecies = speciesData();
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const XML_Node* xsp = xspecies[0];
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XML_Node* aStandardState = 0;
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if (xsp->hasChild("standardState")) {
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aStandardState = &xsp->child("standardState");
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} else {
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throw CanteraError("MineralEQ3::initThermoXML",
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"no standard state mode");
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}
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doublereal volVal = 0.0;
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string smodel = (*aStandardState)["model"];
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if (smodel != "constantVolume") {
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throw CanteraError("MineralEQ3::initThermoXML",
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"wrong standard state mode");
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}
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if (aStandardState->hasChild("V0_Pr_Tr")) {
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XML_Node& aV = aStandardState->child("V0_Pr_Tr");
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string Aunits = "";
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double Afactor = toSI("cm3/gmol");
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if (aV.hasAttrib("units")) {
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Aunits = aV.attrib("units");
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Afactor = toSI(Aunits);
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}
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volVal = ctml::getFloat(*aStandardState, "V0_Pr_Tr");
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m_V0_pr_tr= volVal;
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volVal *= Afactor;
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m_speciesSize[0] = volVal;
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} else {
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throw CanteraError("MineralEQ3::initThermoXML",
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"wrong standard state mode");
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}
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doublereal rho = molecularWeight(0) / volVal;
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setDensity(rho);
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const XML_Node& sThermo = xsp->child("thermo");
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const XML_Node& MinEQ3node = sThermo.child("MinEQ3");
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m_deltaG_formation_pr_tr =
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ctml::getFloatDefaultUnits(MinEQ3node, "DG0_f_Pr_Tr", "cal/gmol", "actEnergy");
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m_deltaH_formation_pr_tr =
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ctml::getFloatDefaultUnits(MinEQ3node, "DH0_f_Pr_Tr", "cal/gmol", "actEnergy");
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m_Entrop_pr_tr = ctml::getFloatDefaultUnits(MinEQ3node, "S0_Pr_Tr", "cal/gmol/K");
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m_a = ctml::getFloatDefaultUnits(MinEQ3node, "a", "cal/gmol/K");
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m_b = ctml::getFloatDefaultUnits(MinEQ3node, "b", "cal/gmol/K2");
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m_c = ctml::getFloatDefaultUnits(MinEQ3node, "c", "cal-K/gmol");
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convertDGFormation();
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}
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void MineralEQ3::setParametersFromXML(const XML_Node& eosdata)
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{
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std::string model = eosdata["model"];
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if (model != "MineralEQ3") {
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throw CanteraError("MineralEQ3::MineralEQ3",
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"thermo model attribute must be MineralEQ3");
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}
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}
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doublereal MineralEQ3::LookupGe(const std::string& elemName)
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{
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size_t iE = elementIndex(elemName);
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if (iE == npos) {
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throw CanteraError("PDSS_HKFT::LookupGe", "element " + elemName + " not found");
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}
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doublereal geValue = entropyElement298(iE);
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if (geValue == ENTROPY298_UNKNOWN) {
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throw CanteraError("PDSS_HKFT::LookupGe",
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|
"element " + elemName + " doesn not have a supplied entropy298");
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|
}
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|
geValue *= (-298.15);
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return geValue;
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|
}
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|
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void MineralEQ3::convertDGFormation()
|
|
{
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|
/*
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|
* Ok let's get the element compositions and conversion factors.
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|
*/
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|
doublereal na;
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|
doublereal ge;
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|
string ename;
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|
|
|
doublereal totalSum = 0.0;
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|
for (size_t m = 0; m < nElements(); m++) {
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|
na = nAtoms(0, m);
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|
if (na > 0.0) {
|
|
ename = elementName(m);
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|
ge = LookupGe(ename);
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|
totalSum += na * ge;
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|
}
|
|
}
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|
// Add in the charge
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// if (m_charge_j != 0.0) {
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|
// ename = "H";
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|
// ge = LookupGe(ename);
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|
// totalSum -= m_charge_j * ge;
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|
//}
|
|
// Ok, now do the calculation. Convert to joules kmol-1
|
|
doublereal dg = m_deltaG_formation_pr_tr * 4.184 * 1.0E3;
|
|
//! Store the result into an internal variable.
|
|
m_Mu0_pr_tr = dg + totalSum;
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|
}
|
|
|
|
}
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|
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|