1140 lines
33 KiB
C++
1140 lines
33 KiB
C++
/**
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* @file vcs_VolPhase.cpp
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*/
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/* $Id$ */
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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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#include "vcs_VolPhase.h"
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#include "vcs_internal.h"
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#include "vcs_SpeciesProperties.h"
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#include "vcs_species_thermo.h"
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#include "vcs_solve.h"
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#include "ThermoPhase.h"
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#include "mix_defs.h"
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#include <cstdio>
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#include <cstdlib>
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namespace VCSnonideal {
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/*
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*
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* vcs_VolPhase():
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*
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* Constructor for the VolPhase object.
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*/
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vcs_VolPhase::vcs_VolPhase(VCS_SOLVE * owningSolverObject) :
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m_owningSolverObject(0),
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VP_ID(-1),
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Domain_ID(-1),
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SingleSpecies(true),
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m_gasPhase(false),
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EqnState(VCS_EOS_CONSTANT),
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nElemConstraints(0),
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ChargeNeutralityElement(-1),
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ElGlobalIndex(0),
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NVolSpecies(0),
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TMolesInert(0.0),
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m_molarVolInert(1000.),
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ActivityConvention(0),
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m_isIdealSoln(false),
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Existence(0),
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IndexSpecialSpecies(-1),
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Activity_Coeff_Model(VCS_AC_CONSTANT),
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Activity_Coeff_Params(0),
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IndSpecies(0),
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IndSpeciesContig(true),
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m_VCS_UnitsFormat(VCS_UNITS_MKS),
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m_useCanteraCalls(false),
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TP_ptr(0),
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v_totalMoles(0.0),
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m_totalVol(0.0),
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m_vcsStateStatus(VCS_STATECALC_OLD),
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m_phi(0.0),
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m_UpToDate(false),
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m_UpToDate_AC(false),
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m_UpToDate_VolStar(false),
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m_UpToDate_VolPM(false),
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m_UpToDate_GStar(false),
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Temp(273.15),
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Pres(1.01325E5),
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RefPres(1.01325E5)
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{
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m_owningSolverObject = owningSolverObject;
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}
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/************************************************************************************/
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/*
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*
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* ~vcs_VolPhase():
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*
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* Destructor for the VolPhase object.
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*/
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vcs_VolPhase::~vcs_VolPhase() {
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for (int k = 0; k < NVolSpecies; k++) {
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vcs_SpeciesProperties *sp = ListSpeciesPtr[k];
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delete sp;
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sp = 0;
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}
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}
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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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* Objects that are owned by this object are deep copied here, except
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* for the ThermoPhase object.
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* The assignment operator does most of the work.
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*/
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vcs_VolPhase::vcs_VolPhase(const vcs_VolPhase& b) :
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m_owningSolverObject(b.m_owningSolverObject),
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VP_ID(b.VP_ID),
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Domain_ID(b.Domain_ID),
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SingleSpecies(b.SingleSpecies),
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m_gasPhase(b.m_gasPhase),
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EqnState(b.EqnState),
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nElemConstraints(b.nElemConstraints),
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ChargeNeutralityElement(b.ChargeNeutralityElement),
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NVolSpecies(b.NVolSpecies),
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TMolesInert(b.TMolesInert),
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ActivityConvention(b.ActivityConvention),
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m_isIdealSoln(b.m_isIdealSoln),
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Existence(b.Existence),
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IndexSpecialSpecies(b.IndexSpecialSpecies),
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Activity_Coeff_Model(b.Activity_Coeff_Model),
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Activity_Coeff_Params(b.Activity_Coeff_Params),
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IndSpeciesContig(b.IndSpeciesContig),
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m_VCS_UnitsFormat(b.m_VCS_UnitsFormat),
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m_useCanteraCalls(b.m_useCanteraCalls),
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TP_ptr(b.TP_ptr),
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v_totalMoles(b.v_totalMoles),
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m_phiVarIndex(-1),
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m_totalVol(b.m_totalVol),
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m_vcsStateStatus(VCS_STATECALC_OLD),
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m_phi(b.m_phi),
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m_UpToDate(false),
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m_UpToDate_AC(false),
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m_UpToDate_VolStar(false),
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m_UpToDate_VolPM(false),
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m_UpToDate_GStar(false),
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Temp(b.Temp),
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Pres(b.Pres)
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{
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/*
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* Call the Assignment operator to do the heavy
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* lifting.
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*/
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*this = b;
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}
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/*****************************************************************************/
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/*
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* Assignment operator()
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*
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* (note, this is used, so keep it current!)
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*/
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vcs_VolPhase& vcs_VolPhase::operator=(const vcs_VolPhase& b)
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{
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int k;
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if (&b != this) {
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int old_num = NVolSpecies;
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// Note: we comment this out for the assignment operator
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// specifically, because it isn't true for the assignment
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// operator but is true for a copy constructor
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// m_owningSolverObject = b.m_owningSolverObject;
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VP_ID = b.VP_ID;
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Domain_ID = b.Domain_ID;
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SingleSpecies = b.SingleSpecies;
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m_gasPhase = b.m_gasPhase;
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EqnState = b.EqnState;
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NVolSpecies = b.NVolSpecies;
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nElemConstraints = b.nElemConstraints;
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ChargeNeutralityElement = b.ChargeNeutralityElement;
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ElName.resize(b.nElemConstraints);
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for (int e = 0; e < b.nElemConstraints; e++) {
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ElName[e] = b.ElName[e];
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}
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ElActive = b.ElActive;
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m_elType = b.m_elType;
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FormulaMatrix.resize(nElemConstraints, NVolSpecies, 0.0);
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for (int e = 0; e < nElemConstraints; e++) {
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for (int k = 0; k < NVolSpecies; k++) {
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FormulaMatrix[e][k] = b.FormulaMatrix[e][k];
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}
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}
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SpeciesUnknownType = b.SpeciesUnknownType;
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ElGlobalIndex = b.ElGlobalIndex;
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NVolSpecies = b.NVolSpecies;
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PhaseName = b.PhaseName;
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TMolesInert = b.TMolesInert;
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ActivityConvention = b.ActivityConvention;
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m_isIdealSoln = b.m_isIdealSoln;
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Existence = b.Existence;
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IndexSpecialSpecies = b.IndexSpecialSpecies;
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Activity_Coeff_Model = b.Activity_Coeff_Model;
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/*
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* Do a shallow copy because we haven' figured this out.
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*/
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Activity_Coeff_Params = b.Activity_Coeff_Params;
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IndSpecies = b.IndSpecies;
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IndSpeciesContig = b.IndSpeciesContig;
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for (k = 0; k < old_num; k++) {
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if ( ListSpeciesPtr[k]) {
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delete ListSpeciesPtr[k];
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ListSpeciesPtr[k] = 0;
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}
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}
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ListSpeciesPtr.resize(NVolSpecies, 0);
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for (k = 0; k < NVolSpecies; k++) {
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ListSpeciesPtr[k] =
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new vcs_SpeciesProperties(*(b.ListSpeciesPtr[k]));
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}
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m_VCS_UnitsFormat = b.m_VCS_UnitsFormat;
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m_useCanteraCalls = b.m_useCanteraCalls;
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/*
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* Do a shallow copy of the ThermoPhase object pointer.
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* We don't duplicate the object.
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* Um, there is no reason we couldn't do a
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* duplicateMyselfAsThermoPhase() call here. This will
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* have to be looked into.
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*/
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TP_ptr = b.TP_ptr;
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v_totalMoles = b.v_totalMoles;
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Xmol = b.Xmol;
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m_phi = b.m_phi;
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m_phiVarIndex = b.m_phiVarIndex;
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SS0ChemicalPotential = b.SS0ChemicalPotential;
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StarChemicalPotential = b.StarChemicalPotential;
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StarMolarVol = b.StarMolarVol;
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PartialMolarVol = b.PartialMolarVol;
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ActCoeff = b.ActCoeff;
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dLnActCoeffdMolNumber = b.dLnActCoeffdMolNumber;
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m_UpToDate = false;
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m_vcsStateStatus = b.m_vcsStateStatus;
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m_UpToDate_AC = false;
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m_UpToDate_VolStar = false;
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m_UpToDate_VolPM = false;
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m_UpToDate_GStar = false;
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Temp = b.Temp;
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Pres = b.Pres;
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setState_TP(Temp, Pres);
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_updateMoleFractionDependencies();
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}
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return *this;
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}
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/************************************************************************************/
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void vcs_VolPhase::resize(int phaseNum, int nspecies, const char *phaseName,
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double molesInert) {
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if (nspecies <= 0) {
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plogf("nspecies Error\n");
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std::exit(-1);
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}
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if (phaseNum < 0) {
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plogf("phaseNum should be greater than 0\n");
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std::exit(-1);
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}
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TMolesInert = molesInert;
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if (TMolesInert > 0.0) {
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Existence = 2;
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}
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m_phi = 0.0;
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m_phiVarIndex = -1;
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if (phaseNum == VP_ID) {
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if (strcmp(PhaseName.c_str(), phaseName)) {
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plogf("Strings are different: %s %s :unknown situation\n",
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PhaseName.c_str(), phaseName);
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std::exit(-1);
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}
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} else {
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VP_ID = phaseNum;
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if (!phaseName) {
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char itmp[40];
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sprintf(itmp, "Phase_%d", VP_ID);
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PhaseName = itmp;
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} else {
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PhaseName = phaseName;
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}
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}
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if (nspecies > 1) {
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SingleSpecies = false;
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} else {
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SingleSpecies = true;
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}
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if (NVolSpecies == nspecies) {
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return;
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}
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NVolSpecies = nspecies;
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if (nspecies > 1) {
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SingleSpecies = false;
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}
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IndSpecies.resize(nspecies,-1);
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if ((int) ListSpeciesPtr.size() >= NVolSpecies) {
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for (int i = 0; i < NVolSpecies; i++) {
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if (ListSpeciesPtr[i]) {
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delete ListSpeciesPtr[i];
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ListSpeciesPtr[i] = 0;
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}
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}
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}
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ListSpeciesPtr.resize(nspecies, 0);
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for (int i = 0; i < nspecies; i++) {
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ListSpeciesPtr[i] = new vcs_SpeciesProperties(phaseNum, i, this);
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}
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Xmol.resize(nspecies, 0.0);
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for (int i = 0; i < nspecies; i++) {
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Xmol[i] = 1.0/nspecies;
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}
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SS0ChemicalPotential.resize(nspecies, -1.0);
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StarChemicalPotential.resize(nspecies, -1.0);
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StarMolarVol.resize(nspecies, -1.0);
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PartialMolarVol.resize(nspecies, -1.0);
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ActCoeff.resize(nspecies, 1.0);
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dLnActCoeffdMolNumber.resize(nspecies, nspecies, 0.0);
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SpeciesUnknownType.resize(nspecies, VCS_SPECIES_TYPE_MOLNUM);
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m_UpToDate = false;
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m_vcsStateStatus = VCS_STATECALC_OLD;
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m_UpToDate_AC = false;
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m_UpToDate_VolStar = false;
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m_UpToDate_VolPM = false;
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m_UpToDate_GStar = false;
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}
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/*******************************************************************************/
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//! Evaluate activity coefficients
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/*!
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* We carry out a calculation whenever UpTODate_AC is false. Specifically
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* whenever a phase goes zero, we do not carry out calculations on it.
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*/
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void vcs_VolPhase::evaluateActCoeff() const {
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if (m_UpToDate_AC == true) return;
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if (m_isIdealSoln) {
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m_UpToDate_AC = true;
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return;
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}
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if (m_useCanteraCalls) {
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TP_ptr->getActivityCoefficients(VCS_DATA_PTR(ActCoeff));
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} else {
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switch (Activity_Coeff_Model) {
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case VCS_AC_CONSTANT:
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/*
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* Don't need to do anything since ActCoeff[] is initialized to
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* the value of one, and never changed for this model.
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*/
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break;
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default:
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plogf("%sERROR: unknown model\n");
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std::exit(-1);
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}
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}
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m_UpToDate_AC = true;
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}
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/********************************************************************************/
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/*
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*
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* Evaluate one activity coefficients.
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*
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* return one activity coefficient. Have to recalculate them all to get
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* one.
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*/
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double vcs_VolPhase::AC_calc_one(int kspec) const {
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evaluateActCoeff();
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return(ActCoeff[kspec]);
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}
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/************************************************************************************/
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// Gibbs free energy calculation at a temperature for the reference state
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// of each species
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/*
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* @param TKelvin temperature
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*/
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void vcs_VolPhase::G0_calc(double tkelvin) {
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bool lsame = false;
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if (Temp == tkelvin) {
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lsame = true;
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}
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bool doit = !lsame;
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setState_TP(tkelvin, Pres);
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if (SS0ChemicalPotential[0] == -1) doit = true;
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if (doit) {
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if (m_useCanteraCalls) {
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TP_ptr->getGibbs_ref(VCS_DATA_PTR(SS0ChemicalPotential));
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} else {
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double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
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for (int k = 0; k < NVolSpecies; k++) {
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int kglob = IndSpecies[k];
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vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
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VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
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SS0ChemicalPotential[k] =
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R * (sTherm->G0_R_calc(kglob, tkelvin));
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}
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}
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}
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}
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/***********************************************************************/
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// Gibbs free energy calculation at a temperature for the reference state
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// of a species, return a value for one species
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/*
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* @param kspec species index
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* @param TKelvin temperature
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*
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* @return return value of the gibbs free energy
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*/
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double vcs_VolPhase::G0_calc_one(int kspec, double tkelvin) {
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G0_calc(tkelvin);
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return SS0ChemicalPotential[kspec];
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}
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/***********************************************************************/
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// Gibbs free energy calculation for standard states
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/*
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* Calculate the Gibbs free energies for the standard states
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* The results are held internally within the object.
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*
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* @param TKelvin Current temperature
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* @param pres Current pressure (pascal)
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*/
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void vcs_VolPhase::GStar_calc() const {
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if (!m_UpToDate_GStar) {
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if (m_useCanteraCalls) {
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TP_ptr->getStandardChemPotentials(VCS_DATA_PTR(StarChemicalPotential));
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} else {
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double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
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for (int k = 0; k < NVolSpecies; k++) {
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int kglob = IndSpecies[k];
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vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
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VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
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StarChemicalPotential[k] =
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R * (sTherm->GStar_R_calc(kglob, Temp, Pres));
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}
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}
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m_UpToDate_GStar = true;
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}
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}
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/***********************************************************************/
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// Gibbs free energy calculation for standard state of one species
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/*
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* Calculate the Gibbs free energies for the standard state
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* of the kth species.
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* The results are held internally within the object.
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* The kth species standard state G is returned
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*
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* @param kspec Species number (within the phase)
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*
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* @return Gstar[kspec] returns the gibbs free energy for the
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* standard state of the kspec species.
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*/
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double vcs_VolPhase::GStar_calc_one(int kspec) {
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if (!m_UpToDate_GStar) {
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GStar_calc();
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}
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return StarChemicalPotential[kspec];
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}
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/***********************************************************************/
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// Set the mole fractions from a conventional mole fraction vector
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/*
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*
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* @param xmol Value of the mole fractions for the species
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* in the phase. These are contiguous.
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*/
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void vcs_VolPhase::setMoleFractions(const double * const xmol) {
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double sum = -1.0;
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for (int k = 0; k < NVolSpecies; k++) {
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Xmol[k] = xmol[k];
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sum+= xmol[k];
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}
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if (std::fabs(sum) > 1.0E-13) {
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for (int k = 0; k < NVolSpecies; k++) {
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Xmol[k] /= sum;
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}
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}
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_updateMoleFractionDependencies();
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m_UpToDate = false;
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m_vcsStateStatus = VCS_STATECALC_TMP;
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}
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/***********************************************************************/
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// Updates the mole fractions in subobjects
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/*
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* Whenever the mole fractions change, this routine
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* should be called.
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*/
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void vcs_VolPhase::_updateMoleFractionDependencies() {
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if (m_useCanteraCalls) {
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if (TP_ptr) {
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TP_ptr->setState_PX(Pres, VCS_DATA_PTR(Xmol));
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}
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}
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if (!m_isIdealSoln) {
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m_UpToDate_AC = false;
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m_UpToDate_VolPM = false;
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}
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}
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/************************************************************************/
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// Return a const reference to the mole fraction vector in the phase
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|
const std::vector<double> & vcs_VolPhase::moleFractions() const {
|
|
return Xmol;
|
|
}
|
|
/***********************************************************************/
|
|
|
|
// Set the moles within the phase
|
|
/*
|
|
* This function takes as input the mole numbers in vcs format, and
|
|
* then updates this object with their values. This is essentially
|
|
* a gather routine.
|
|
*
|
|
*
|
|
* @param molesSpeciesVCS array of mole numbers. Note, the indecises
|
|
* for species in
|
|
* this array may not be contiguous. IndSpecies[] is needed
|
|
* to gather the species into the local contiguous vector
|
|
* format.
|
|
*/
|
|
void vcs_VolPhase::setMolesFromVCS(const int stateCalc,
|
|
const double * molesSpeciesVCS) {
|
|
int kglob;
|
|
double tmp;
|
|
v_totalMoles = TMolesInert;
|
|
|
|
if (molesSpeciesVCS == 0) {
|
|
#ifdef DEBUG_MODE
|
|
if (m_owningSolverObject == 0) {
|
|
printf("shouldn't be here\n");
|
|
std::exit(-1);
|
|
}
|
|
#endif
|
|
if (stateCalc == VCS_STATECALC_OLD) {
|
|
molesSpeciesVCS = VCS_DATA_PTR(m_owningSolverObject->m_molNumSpecies_old);
|
|
} else if (stateCalc == VCS_STATECALC_NEW) {
|
|
molesSpeciesVCS = VCS_DATA_PTR(m_owningSolverObject->m_molNumSpecies_new);
|
|
}
|
|
#ifdef DEBUG_MODE
|
|
else {
|
|
printf("shouldn't be here\n");
|
|
std::exit(-1);
|
|
}
|
|
#endif
|
|
}
|
|
#ifdef DEBUG_MODE
|
|
else {
|
|
if (m_owningSolverObject) {
|
|
if (stateCalc == VCS_STATECALC_OLD) {
|
|
if (molesSpeciesVCS != VCS_DATA_PTR(m_owningSolverObject->m_molNumSpecies_old)) {
|
|
printf("shouldn't be here\n");
|
|
std::exit(-1);
|
|
}
|
|
} else if (stateCalc == VCS_STATECALC_NEW) {
|
|
if (molesSpeciesVCS != VCS_DATA_PTR(m_owningSolverObject->m_molNumSpecies_new)) {
|
|
printf("shouldn't be here\n");
|
|
std::exit(-1);
|
|
}
|
|
}
|
|
}
|
|
}
|
|
#endif
|
|
|
|
for (int k = 0; k < NVolSpecies; k++) {
|
|
if (SpeciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
|
|
kglob = IndSpecies[k];
|
|
tmp = MAX(0.0, molesSpeciesVCS[kglob]);
|
|
Xmol[k] = tmp;
|
|
v_totalMoles += tmp;
|
|
}
|
|
}
|
|
if (v_totalMoles > 0.0) {
|
|
for (int k = 0; k < NVolSpecies; k++) {
|
|
Xmol[k] /= v_totalMoles;
|
|
}
|
|
Existence = 1;
|
|
} else {
|
|
// This is where we will start to store a better approximation
|
|
// for the mole fractions, when the phase doesn't exist.
|
|
// This is currently unimplemented.
|
|
for (int k = 0; k < NVolSpecies; k++) {
|
|
Xmol[k] = 1.0 / NVolSpecies;
|
|
}
|
|
Existence = 0;
|
|
}
|
|
/*
|
|
* Update the electric potential if it is a solution variable
|
|
* in the equation system
|
|
*/
|
|
if (m_phiVarIndex >= 0) {
|
|
kglob = IndSpecies[m_phiVarIndex];
|
|
if (NVolSpecies == 1) {
|
|
Xmol[m_phiVarIndex] = 1.0;
|
|
} else {
|
|
Xmol[m_phiVarIndex] = 0.0;
|
|
}
|
|
double phi = molesSpeciesVCS[kglob];
|
|
setElectricPotential(phi);
|
|
if (NVolSpecies == 1) {
|
|
Existence = 1;
|
|
}
|
|
}
|
|
_updateMoleFractionDependencies();
|
|
if (TMolesInert > 0.0) {
|
|
Existence = 2;
|
|
}
|
|
/*
|
|
* Set flags indicating we are up to date with the VCS state vector.
|
|
*/
|
|
m_UpToDate = true;
|
|
m_vcsStateStatus = stateCalc;
|
|
|
|
}
|
|
/***********************************************************************/
|
|
|
|
// Set the moles within the phase
|
|
/*
|
|
* This function takes as input the mole numbers in vcs format, and
|
|
* then updates this object with their values. This is essentially
|
|
* a gather routine.
|
|
*
|
|
*
|
|
* @param molesSpeciesVCS array of mole numbers. Note, the indecises for species in
|
|
* this array may not be contiguous. IndSpecies[] is needed
|
|
* to gather the species into the local contiguous vector
|
|
* format.
|
|
*/
|
|
void vcs_VolPhase::setMolesFromVCSCheck(const int stateCalc,
|
|
const double * molesSpeciesVCS,
|
|
const double * const TPhMoles) {
|
|
setMolesFromVCS(stateCalc, molesSpeciesVCS);
|
|
/*
|
|
* Check for consistency with TPhMoles[]
|
|
*/
|
|
double Tcheck = TPhMoles[VP_ID];
|
|
if (Tcheck != v_totalMoles) {
|
|
if (vcs_doubleEqual(Tcheck, v_totalMoles)) {
|
|
Tcheck = v_totalMoles;
|
|
} else {
|
|
plogf("vcs_VolPhase::setMolesFromVCSCheck: "
|
|
"We have a consistency problem: %21.16g %21.16g\n",
|
|
Tcheck, v_totalMoles);
|
|
std::exit(-1);
|
|
}
|
|
}
|
|
}
|
|
/***********************************************************************/
|
|
|
|
// Update the moles within the phase, if necessary
|
|
/*
|
|
* This function takes as input the stateCalc value, which
|
|
* determines where within VCS_SOLVE to fetch the mole numbers.
|
|
* It then updates this object with their values. This is essentially
|
|
* a gather routine.
|
|
*
|
|
* @param stateCalc State calc value either VCS_STATECALC_OLD
|
|
* or VCS_STATECALC_NEW. With any other value
|
|
* nothing is done.
|
|
*
|
|
*/
|
|
void vcs_VolPhase::updateFromVCS_MoleNumbers(const int stateCalc) {
|
|
if (!m_UpToDate || (stateCalc != m_vcsStateStatus)) {
|
|
if (stateCalc == VCS_STATECALC_OLD || stateCalc == VCS_STATECALC_NEW) {
|
|
if (m_owningSolverObject) {
|
|
setMolesFromVCS(stateCalc);
|
|
}
|
|
}
|
|
}
|
|
}
|
|
/***********************************************************************/
|
|
|
|
// Fill in an activity coefficients vector within a VCS_SOLVE object
|
|
/*
|
|
* This routine will calculate the activity coefficients for the
|
|
* current phase, and fill in the corresponding entries in the
|
|
* VCS activity coefficients vector.
|
|
*
|
|
* @param AC vector of activity coefficients for all of the species
|
|
* in all of the phases in a VCS problem. Only the
|
|
* entries for the current phase are filled in.
|
|
*/
|
|
void vcs_VolPhase::sendToVCS_ActCoeff(const int stateCalc,
|
|
double * const AC) {
|
|
updateFromVCS_MoleNumbers(stateCalc);
|
|
if (!m_UpToDate_AC) {
|
|
evaluateActCoeff();
|
|
}
|
|
int kglob;
|
|
for (int k = 0; k < NVolSpecies; k++) {
|
|
kglob = IndSpecies[k];
|
|
AC[kglob] = ActCoeff[k];
|
|
}
|
|
}
|
|
/***********************************************************************/
|
|
|
|
// Fill in the partial molar volume vector for VCS
|
|
/*
|
|
* This routine will calculate the partial molar volumes for the
|
|
* current phase (if needed), and fill in the corresponding entries in the
|
|
* VCS partial molar volumes vector.
|
|
*
|
|
* @param VolPM vector of partial molar volumes for all of the species
|
|
* in all of the phases in a VCS problem. Only the
|
|
* entries for the current phase are filled in.
|
|
*/
|
|
double vcs_VolPhase::sendToVCS_VolPM(double * const VolPM) const {
|
|
if (!m_UpToDate_VolPM) {
|
|
(void) VolPM_calc();
|
|
}
|
|
int kglob;
|
|
for (int k = 0; k < NVolSpecies; k++) {
|
|
kglob = IndSpecies[k];
|
|
VolPM[kglob] = PartialMolarVol[k];
|
|
}
|
|
return m_totalVol;
|
|
}
|
|
/***********************************************************************/
|
|
|
|
// Fill in the partial molar volume vector for VCS
|
|
/*
|
|
* This routine will calculate the partial molar volumes for the
|
|
* current phase (if needed), and fill in the corresponding entries in the
|
|
* VCS partial molar volumes vector.
|
|
*
|
|
* @param VolPM vector of partial molar volumes for all of the species
|
|
* in all of the phases in a VCS problem. Only the
|
|
* entries for the current phase are filled in.
|
|
*/
|
|
void vcs_VolPhase::sendToVCS_GStar(double * const gstar){
|
|
if (!m_UpToDate_GStar) {
|
|
GStar_calc();
|
|
}
|
|
int kglob;
|
|
for (int k = 0; k < NVolSpecies; k++) {
|
|
kglob = IndSpecies[k];
|
|
gstar[kglob] = StarChemicalPotential[k];
|
|
}
|
|
}
|
|
/***********************************************************************/
|
|
|
|
|
|
void vcs_VolPhase::setElectricPotential(double phi) {
|
|
m_phi = phi;
|
|
if (m_useCanteraCalls) {
|
|
TP_ptr->setElectricPotential(m_phi);
|
|
}
|
|
// We have changed the state variable. Set uptodate flags to false
|
|
m_UpToDate_AC = false;
|
|
m_UpToDate_VolStar = false;
|
|
m_UpToDate_VolPM = false;
|
|
m_UpToDate_GStar = false;
|
|
}
|
|
/***********************************************************************/
|
|
|
|
double vcs_VolPhase::electricPotential() const {
|
|
return m_phi;
|
|
}
|
|
/***********************************************************************/
|
|
|
|
// Sets the temperature and pressure in this object and
|
|
// underlying objects
|
|
/*
|
|
* Sets the temperature and pressure in this object and
|
|
* underlying objects. The underlying objects refers to the
|
|
* Cantera's ThermoPhase object for this phase.
|
|
*
|
|
* @param temperature_Kelvin (Kelvin)
|
|
* @param pressure_PA Pressure (MKS units - Pascal)
|
|
*/
|
|
void vcs_VolPhase::setState_TP(double temp, double pres)
|
|
{
|
|
if (Temp == temp) {
|
|
if (Pres == pres) {
|
|
return;
|
|
}
|
|
}
|
|
if (m_useCanteraCalls) {
|
|
TP_ptr->setElectricPotential(m_phi);
|
|
TP_ptr->setState_TP(temp, pres);
|
|
}
|
|
Temp = temp;
|
|
Pres = pres;
|
|
m_UpToDate_AC = false;
|
|
m_UpToDate_VolStar = false;
|
|
m_UpToDate_VolPM = false;
|
|
m_UpToDate_GStar = false;
|
|
}
|
|
/***********************************************************************/
|
|
|
|
// Molar volume calculation for standard states
|
|
/*
|
|
* Calculate the molar volume for the standard states
|
|
* The results are held internally within the object.
|
|
*
|
|
* @param TKelvin Current temperature
|
|
* @param pres Current pressure (pascal)
|
|
*
|
|
* Calculations are in m**3/kmol
|
|
*/
|
|
void vcs_VolPhase::VolStar_calc() const {
|
|
if (!m_UpToDate_VolStar) {
|
|
if (m_useCanteraCalls) {
|
|
TP_ptr->getStandardVolumes(VCS_DATA_PTR(StarMolarVol));
|
|
} else {
|
|
for (int k = 0; k < NVolSpecies; k++) {
|
|
int kglob = IndSpecies[k];
|
|
vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
|
|
VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
|
|
StarMolarVol[k] =
|
|
(sTherm->VolStar_calc(kglob, Temp, Pres));
|
|
}
|
|
}
|
|
m_UpToDate_VolStar = true;
|
|
}
|
|
}
|
|
/***********************************************************************/
|
|
|
|
|
|
// Molar volume calculation for standard state of one species
|
|
/*
|
|
* Calculate the molar volume for the standard states
|
|
* The results are held internally within the object.
|
|
* Return the molar volume for one species
|
|
*
|
|
* @param kspec Species number (within the phase)
|
|
* @param TKelvin Current temperature
|
|
* @param pres Current pressure (pascal)
|
|
*
|
|
* @return molar volume of the kspec species's standard
|
|
* state
|
|
*/
|
|
double vcs_VolPhase::VolStar_calc_one(int kspec, double tkelvin,
|
|
double pres) {
|
|
setState_TP(tkelvin, pres);
|
|
if (!m_UpToDate_VolStar) {
|
|
VolStar_calc();
|
|
}
|
|
return StarMolarVol[kspec];
|
|
}
|
|
/****************************************************************************/
|
|
|
|
/*
|
|
*
|
|
* VolPM_calc
|
|
*/
|
|
double vcs_VolPhase::VolPM_calc() const {
|
|
int k, kglob;
|
|
if (!m_UpToDate_VolPM) {
|
|
if (m_useCanteraCalls) {
|
|
TP_ptr->getPartialMolarVolumes(VCS_DATA_PTR(PartialMolarVol));
|
|
} else {
|
|
for (k = 0; k < NVolSpecies; k++) {
|
|
kglob = IndSpecies[k];
|
|
vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
|
|
VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
|
|
StarMolarVol[k] = (sTherm->VolStar_calc(kglob, Temp, Pres));
|
|
}
|
|
for (k = 0; k < NVolSpecies; k++) {
|
|
PartialMolarVol[k] = StarMolarVol[k];
|
|
}
|
|
}
|
|
|
|
m_totalVol = 0.0;
|
|
for (k = 0; k < NVolSpecies; k++) {
|
|
m_totalVol += PartialMolarVol[k] * Xmol[k];
|
|
}
|
|
m_totalVol *= v_totalMoles;
|
|
|
|
if (TMolesInert > 0.0) {
|
|
if (m_gasPhase) {
|
|
double volI = TMolesInert * 8314.47215 * Temp / Pres;
|
|
m_totalVol += volI;
|
|
} else {
|
|
printf("unknown situation\n");
|
|
std::exit(-1);
|
|
}
|
|
}
|
|
}
|
|
m_UpToDate_VolPM = true;
|
|
return m_totalVol;
|
|
}
|
|
/************************************************************************************/
|
|
|
|
/*
|
|
* updateLnActCoeffJac():
|
|
*
|
|
*/
|
|
void vcs_VolPhase::updateLnActCoeffJac() {
|
|
int k, j;
|
|
double deltaMoles_j = 0.0;
|
|
|
|
|
|
/*
|
|
* Evaluate the current base activity coefficients.
|
|
*/
|
|
evaluateActCoeff();
|
|
|
|
// Make copies of ActCoeff and Xmol for use in taking differences
|
|
std::vector<double> ActCoeff_Base(ActCoeff);
|
|
std::vector<double> Xmol_Base(Xmol);
|
|
double TMoles_base = v_totalMoles;
|
|
|
|
/*
|
|
* Loop over the columns species to be deltad
|
|
*/
|
|
for (j = 0; j < NVolSpecies; j++) {
|
|
/*
|
|
* Calculate a value for the delta moles of species j
|
|
* -> NOte Xmol[] and Tmoles are always positive or zero
|
|
* quantities.
|
|
*/
|
|
double moles_j_base = v_totalMoles * Xmol_Base[j];
|
|
deltaMoles_j = 1.0E-7 * moles_j_base + 1.0E-20 * v_totalMoles + 1.0E-150;
|
|
/*
|
|
* Now, update the total moles in the phase and all of the
|
|
* mole fractions based on this.
|
|
*/
|
|
v_totalMoles = TMoles_base + deltaMoles_j;
|
|
for (k = 0; k < NVolSpecies; k++) {
|
|
Xmol[k] = Xmol_Base[k] * TMoles_base / v_totalMoles;
|
|
}
|
|
Xmol[j] = (moles_j_base + deltaMoles_j) / v_totalMoles;
|
|
|
|
/*
|
|
* Go get new values for the activity coefficients.
|
|
* -> Note this calls setState_PX();
|
|
*/
|
|
_updateMoleFractionDependencies();
|
|
evaluateActCoeff();
|
|
/*
|
|
* Calculate the column of the matrix
|
|
*/
|
|
double * const lnActCoeffCol = dLnActCoeffdMolNumber[j];
|
|
for (k = 0; k < NVolSpecies; k++) {
|
|
lnActCoeffCol[k] = (ActCoeff[k] - ActCoeff_Base[k]) /
|
|
((ActCoeff[k] + ActCoeff_Base[k]) * 0.5 * deltaMoles_j);
|
|
}
|
|
/*
|
|
* Revert to the base case Xmol, v_totalMoles
|
|
*/
|
|
v_totalMoles = TMoles_base;
|
|
vcs_vdcopy(Xmol, Xmol_Base, NVolSpecies);
|
|
}
|
|
/*
|
|
* Go get base values for the activity coefficients.
|
|
* -> Note this calls setState_TPX() again;
|
|
* -> Just wanted to make sure that cantera is in sync
|
|
* with VolPhase after this call.
|
|
*/
|
|
setMoleFractions(VCS_DATA_PTR(Xmol_Base));
|
|
_updateMoleFractionDependencies();
|
|
evaluateActCoeff();
|
|
}
|
|
/************************************************************************************/
|
|
|
|
// Downloads the ln ActCoeff jacobian into the VCS version of the
|
|
// ln ActCoeff jacobian.
|
|
/*
|
|
*
|
|
* This is essentially a scatter operation.
|
|
*
|
|
* The Jacobians are actually d( lnActCoeff) / d (MolNumber);
|
|
* dLnActCoeffdMolNumber[j][k]
|
|
*
|
|
* j = id of the species mole number
|
|
* k = id of the species activity coefficient
|
|
*/
|
|
void vcs_VolPhase::sendToVCS_LnActCoeffJac(double * const * const LnACJac_VCS) {
|
|
/*
|
|
* update the Ln Act Coeff jacobian entries with respect to the
|
|
* mole number of species in the phase -> we always assume that
|
|
* they are out of date.
|
|
*/
|
|
updateLnActCoeffJac();
|
|
/*
|
|
* Now copy over the values
|
|
*/
|
|
int j, k, jglob, kglob;
|
|
for (j = 0; j < NVolSpecies; j++) {
|
|
jglob = IndSpecies[j];
|
|
double * const lnACJacVCS_col = LnACJac_VCS[jglob];
|
|
const double * const lnACJac_col = dLnActCoeffdMolNumber[j];
|
|
for (k = 0; k < NVolSpecies; k++) {
|
|
kglob = IndSpecies[k];
|
|
lnACJacVCS_col[kglob] = lnACJac_col[k];
|
|
}
|
|
}
|
|
}
|
|
/************************************************************************************/
|
|
|
|
// Set the pointer for Cantera's ThermoPhase parameter
|
|
/*
|
|
* When we first initialize the ThermoPhase object, we read the
|
|
* state of the ThermoPhase into vcs_VolPhase object.
|
|
*
|
|
* @param tp_ptr Pointer to the ThermoPhase object corresponding
|
|
* to this phase.
|
|
*/
|
|
void vcs_VolPhase::setPtrThermoPhase(Cantera::ThermoPhase *tp_ptr) {
|
|
TP_ptr = tp_ptr;
|
|
if (TP_ptr) {
|
|
m_useCanteraCalls = true;
|
|
Temp = TP_ptr->temperature();
|
|
Pres = TP_ptr->pressure();
|
|
setState_TP(Temp, Pres);
|
|
m_VCS_UnitsFormat = VCS_UNITS_MKS;
|
|
m_phi = TP_ptr->electricPotential();
|
|
int nsp = TP_ptr->nSpecies();
|
|
if (nsp != NVolSpecies) {
|
|
if (NVolSpecies != 0) {
|
|
plogf("Warning Nsp != NVolSpeces: %d %d \n", nsp, NVolSpecies);
|
|
}
|
|
resize(VP_ID, nsp, PhaseName.c_str());
|
|
}
|
|
TP_ptr->getMoleFractions(VCS_DATA_PTR(Xmol));
|
|
_updateMoleFractionDependencies();
|
|
|
|
/*
|
|
* figure out ideal solution tag
|
|
*/
|
|
if (nsp == 1) {
|
|
m_isIdealSoln = true;
|
|
} else {
|
|
int eos = TP_ptr->eosType();
|
|
switch (eos) {
|
|
case Cantera::cIdealGas:
|
|
case Cantera::cIncompressible:
|
|
case Cantera::cSurf:
|
|
case Cantera::cMetal:
|
|
case Cantera::cStoichSubstance:
|
|
case Cantera::cSemiconductor:
|
|
case Cantera::cLatticeSolid:
|
|
case Cantera::cLattice:
|
|
case Cantera::cEdge:
|
|
case Cantera::cIdealSolidSolnPhase:
|
|
m_isIdealSoln = true;
|
|
break;
|
|
default:
|
|
m_isIdealSoln = false;
|
|
};
|
|
}
|
|
} else {
|
|
m_useCanteraCalls = false;
|
|
}
|
|
}
|
|
/************************************************************************************/
|
|
|
|
// Return a const ThermoPhase pointer corresponding to this phase
|
|
/*
|
|
* @return pointer to the ThermoPhase.
|
|
*/
|
|
const Cantera::ThermoPhase *vcs_VolPhase::ptrThermoPhase() const {
|
|
return TP_ptr;
|
|
}
|
|
/************************************************************************************/
|
|
|
|
double vcs_VolPhase::TotalMoles() const {
|
|
return v_totalMoles;
|
|
}
|
|
/************************************************************************************/
|
|
|
|
double vcs_VolPhase::molefraction(int k) const {
|
|
return Xmol[k];
|
|
}
|
|
/************************************************************************************/
|
|
|
|
void vcs_VolPhase::setTotalMoles(double tmols) {
|
|
v_totalMoles = tmols;
|
|
}
|
|
/************************************************************************************/
|
|
|
|
// Return a string representing the equation of state
|
|
/*
|
|
* The string is no more than 16 characters.
|
|
* @param EOSType : integer value of the equation of state
|
|
*
|
|
* @return returns a string representing the EOS
|
|
*/
|
|
std::string string16_EOSType(int EOSType) {
|
|
char st[32];
|
|
st[16] = '\0';
|
|
switch (EOSType) {
|
|
case VCS_EOS_CONSTANT:
|
|
sprintf(st,"Constant ");
|
|
break;
|
|
case VCS_EOS_IDEAL_GAS:
|
|
sprintf(st,"Ideal Gas ");
|
|
break;
|
|
case VCS_EOS_STOICH_SUB:
|
|
sprintf(st,"Stoich Sub ");
|
|
break;
|
|
case VCS_EOS_IDEAL_SOLN:
|
|
sprintf(st,"Ideal Soln ");
|
|
break;
|
|
case VCS_EOS_DEBEYE_HUCKEL:
|
|
sprintf(st,"Debeye Huckel ");
|
|
break;
|
|
case VCS_EOS_REDLICK_KWONG:
|
|
sprintf(st,"Redlick_Kwong ");
|
|
break;
|
|
case VCS_EOS_REGULAR_SOLN:
|
|
sprintf(st,"Regular Soln ");
|
|
break;
|
|
default:
|
|
sprintf(st,"UnkType: %-7d", EOSType);
|
|
break;
|
|
}
|
|
st[16] = '\0';
|
|
std::string sss=st;
|
|
return sss;
|
|
}
|
|
/**********************************************************************/
|
|
|
|
// Returns whether the phase is an ideal solution phase
|
|
bool vcs_VolPhase::isIdealSoln() const {
|
|
return m_isIdealSoln;
|
|
}
|
|
/**********************************************************************/
|
|
|
|
// Returns whether the phase uses Cantera calls
|
|
bool vcs_VolPhase::usingCanteraCalls() const {
|
|
return m_useCanteraCalls;
|
|
}
|
|
/**********************************************************************/
|
|
|
|
}
|
|
|