291 lines
7.1 KiB
C++
291 lines
7.1 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/ctml.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/ThermoFactory.h"
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#include "cantera/base/stringUtils.h"
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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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MineralEQ3::MineralEQ3(const std::string& infile, const std::string& id_)
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{
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initThermoFile(infile, id_);
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}
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MineralEQ3::MineralEQ3(XML_Node& xmlphase, const std::string& id_)
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{
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importPhase(xmlphase, this);
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}
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MineralEQ3::MineralEQ3(const MineralEQ3& right)
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{
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*this = right;
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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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ThermoPhase* MineralEQ3::duplMyselfAsThermoPhase() const
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{
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return new MineralEQ3(*this);
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}
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/*
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* ---- Utilities -----
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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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* ----- Mechanical Equation of State ------
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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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void MineralEQ3::setPressure(doublereal p)
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{
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m_press = p;
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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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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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void MineralEQ3::getActivityConcentrations(doublereal* c) const
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{
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c[0] = 1.0;
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}
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doublereal 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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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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* Properties of the Standard State of the Species in the Solution
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*/
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void MineralEQ3::getStandardChemPotentials(doublereal* mu0) const
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{
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getGibbs_RT(mu0);
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mu0[0] *= GasConstant * temperature();
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}
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void MineralEQ3::getEnthalpy_RT(doublereal* hrt) const
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{
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getEnthalpy_RT_ref(hrt);
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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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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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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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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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void MineralEQ3::getIntEnergy_RT(doublereal* urt) const
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{
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_updateThermo();
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urt[0] = m_h0_RT[0] - m_p0 / molarDensity() / RT();
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}
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/*
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* ---- Thermodynamic Values for the Species Reference States ----
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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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urt[0] = m_h0_RT[0] - m_p0 / molarDensity() / RT();
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}
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/*
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* ---- Initialization and Internal functions
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*/
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void MineralEQ3::setParameters(int n, doublereal* const c)
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{
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setDensity(c[0]);
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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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n = 1;
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c[0] = density();
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}
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void MineralEQ3::initThermoXML(XML_Node& phaseNode, const std::string& id_)
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{
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/*
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* Find the Thermo XML node
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*/
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if (!phaseNode.hasChild("thermo")) {
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throw CanteraError("HMWSoln::initThermoXML",
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"no thermo XML node");
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}
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const XML_Node* xsp = speciesData()[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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if (aStandardState->attrib("model") != "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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double Afactor = toSI("cm3/gmol");
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if (aV.hasAttrib("units")) {
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Afactor = toSI(aV.attrib("units"));
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}
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volVal = 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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setDensity(molecularWeight(0) / volVal);
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const XML_Node& MinEQ3node = xsp->child("thermo").child("MinEQ3");
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m_deltaG_formation_pr_tr =
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getFloatDefaultUnits(MinEQ3node, "DG0_f_Pr_Tr", "cal/gmol", "actEnergy");
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m_deltaH_formation_pr_tr =
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getFloatDefaultUnits(MinEQ3node, "DH0_f_Pr_Tr", "cal/gmol", "actEnergy");
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m_Entrop_pr_tr = getFloatDefaultUnits(MinEQ3node, "S0_Pr_Tr", "cal/gmol/K");
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m_a = getFloatDefaultUnits(MinEQ3node, "a", "cal/gmol/K");
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m_b = getFloatDefaultUnits(MinEQ3node, "b", "cal/gmol/K2");
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m_c = 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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if (eosdata["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 + " does 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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void MineralEQ3::convertDGFormation()
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{
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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 totalSum = 0.0;
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for (size_t m = 0; m < nElements(); m++) {
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double na = nAtoms(0, m);
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if (na > 0.0) {
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totalSum += na * LookupGe(elementName(m));
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}
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}
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// Ok, now do the calculation. Convert to joules kmol-1
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doublereal dg = m_deltaG_formation_pr_tr * 4.184 * 1.0E3;
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//! Store the result into an internal variable.
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m_Mu0_pr_tr = dg + totalSum;
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double Hcalc = m_Mu0_pr_tr + 298.15 * m_Entrop_pr_tr * 4184.0;
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double DHjmol = m_deltaH_formation_pr_tr * 4184.0;
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// If the discrepancy is greater than 100 cal gmol-1, print an error
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if (fabs(Hcalc -DHjmol) > 10.* 1.0E6 * 4.184) {
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throw CanteraError("installMinEQ3asShomateThermoFromXML()",
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"DHjmol is not consistent with G and S: {} vs {}",
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Hcalc, DHjmol);
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}
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}
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}
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