69 lines
2 KiB
C++
69 lines
2 KiB
C++
/**
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* @file vcs_Gibbs.cpp
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* Functions which calculate the extrinsic Gibbs Free energies
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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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#include "cantera/equil/vcs_solve.h"
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#include "cantera/equil/vcs_internal.h"
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#include "cantera/equil/vcs_VolPhase.h"
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#include "math.h"
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namespace VCSnonideal
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{
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double VCS_SOLVE::vcs_Total_Gibbs(double* molesSp, double* chemPot,
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double* tPhMoles)
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{
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double g = 0.0;
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for (size_t iph = 0; iph < m_numPhases; iph++) {
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vcs_VolPhase* Vphase = m_VolPhaseList[iph];
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if ((TPhInertMoles[iph] > 0.0) && (tPhMoles[iph] > 0.0)) {
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g += TPhInertMoles[iph] *
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log(TPhInertMoles[iph] / tPhMoles[iph]);
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if (Vphase->m_gasPhase) {
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g += TPhInertMoles[iph] * log(m_pressurePA/(1.01325E5));
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}
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}
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}
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for (size_t kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
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if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
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g += molesSp[kspec] * chemPot[kspec];
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}
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}
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return g;
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}
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double VCS_SOLVE::vcs_GibbsPhase(size_t iphase, const double* const w,
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const double* const fe)
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{
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double g = 0.0;
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double phaseMols = 0.0;
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for (size_t kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
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if (m_phaseID[kspec] == iphase) {
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if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
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g += w[kspec] * fe[kspec];
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phaseMols += w[kspec];
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}
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}
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}
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if (TPhInertMoles[iphase] > 0.0) {
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phaseMols += TPhInertMoles[iphase];
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g += TPhInertMoles[iphase] * log(TPhInertMoles[iphase] / phaseMols);
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vcs_VolPhase* Vphase = m_VolPhaseList[iphase];
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if (Vphase->m_gasPhase) {
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g += TPhInertMoles[iphase] * log(m_pressurePA/1.01325E5);
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}
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}
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return g;
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}
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}
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