void IdealGasPhase::setToEquilState(const doublereal* mu_RT)
{
const vector_fp& grt = gibbs_RT_ref();
/*
* Within the method, we protect against inf results if the
* exponent is too high.
*
* If it is too low, we set
* the partial pressure to zero. This capability is needed
* by the elemental potential method.
*/
doublereal pres = 0.0;
for (size_t k = 0; k < m_kk; k++) {
double tmp = -grt[k] + mu_RT[k];
if (tmp < -600.) {
m_pp[k] = 0.0;
} else if (tmp > 300.0) {
double tmp2 = tmp / 300.;
tmp2 *= tmp2;
m_pp[k] = m_p0 * exp(300.) * tmp2;
} else {
m_pp[k] = m_p0 * exp(tmp);
}
pres += m_pp[k];
}
// set state
setState_PX(pres, &m_pp[0]);
}
void LatticePhase::getGibbs_RT(doublereal* grt) const
{
const vector_fp& gibbsrt = gibbs_RT_ref();
doublereal delta_prt = (m_Pcurrent - m_Pref) / RT();
for (size_t k = 0; k < m_kk; k++) {
grt[k] = gibbsrt[k] + delta_prt * m_speciesMolarVolume[k];
}
}
void LatticePhase::getPureGibbs(doublereal* gpure) const
{
const vector_fp& gibbsrt = gibbs_RT_ref();
doublereal delta_p = (m_Pcurrent - m_Pref);
for (size_t k = 0; k < m_kk; k++) {
gpure[k] = RT() * gibbsrt[k] + delta_p * m_speciesMolarVolume[k];
}
}
/*
* Get the nondimensional gibbs function for the species
* standard states at the current T and P of the solution.
*/
void PecosGasPhase::getGibbs_RT(doublereal* grt) const {
const array_fp& gibbsrt = gibbs_RT_ref();
copy(gibbsrt.begin(), gibbsrt.end(), grt);
double tmp = log (pressure() /m_spthermo->refPressure());
for (int k = 0; k < m_kk; k++) {
grt[k] += tmp;
}
}
/*
* get the pure Gibbs free energies of each species assuming
* it is in its standard state. This is the same as
* getStandardChemPotentials().
*/
void PecosGasPhase::getPureGibbs(doublereal* gpure) const {
const array_fp& gibbsrt = gibbs_RT_ref();
scale(gibbsrt.begin(), gibbsrt.end(), gpure, _RT());
double tmp = log (pressure() /m_spthermo->refPressure());
tmp *= _RT();
for (int k = 0; k < m_kk; k++) {
gpure[k] += tmp;
}
}
void IdealGasPhase::getPureGibbs(doublereal* gpure) const
{
const vector_fp& gibbsrt = gibbs_RT_ref();
scale(gibbsrt.begin(), gibbsrt.end(), gpure, RT());
double tmp = log(pressure() / m_spthermo->refPressure()) * RT();
for (size_t k = 0; k < m_kk; k++) {
gpure[k] += tmp;
}
}
/*
* Get the array of chemical potentials at unit activity \f$
* \mu^0_k(T,P) \f$.
*/
void PecosGasPhase::getStandardChemPotentials(doublereal* muStar) const {
const array_fp& gibbsrt = gibbs_RT_ref();
scale(gibbsrt.begin(), gibbsrt.end(), muStar, _RT());
double tmp = log (pressure() /m_spthermo->refPressure());
tmp *= GasConstant * temperature();
for (int k = 0; k < m_kk; k++) {
muStar[k] += tmp; // add RT*ln(P/P_0)
}
}
void LatticePhase::getChemPotentials(doublereal* mu) const
{
doublereal delta_p = m_Pcurrent - m_Pref;
const vector_fp& g_RT = gibbs_RT_ref();
for (size_t k = 0; k < m_kk; k++) {
double xx = std::max(SmallNumber, moleFraction(k));
mu[k] = RT() * (g_RT[k] + log(xx))
+ delta_p * m_speciesMolarVolume[k];
}
}
void IdealSolidSolnPhase::getChemPotentials_RT(doublereal* mu) const
{
doublereal delta_pdRT = (m_Pcurrent - m_Pref) / (temperature() * GasConstant);
const vector_fp& g_RT = gibbs_RT_ref();
for (size_t k = 0; k < m_kk; k++) {
double xx = std::max(SmallNumber, moleFraction(k));
mu[k] = (g_RT[k] + log(xx))
+ delta_pdRT * m_speciesMolarVolume[k];
}
}
void LatticePhase::getChemPotentials(doublereal* mu) const {
doublereal vdp = ((pressure() - m_spthermo->refPressure())/
molarDensity());
doublereal xx;
doublereal rt = temperature() * GasConstant;
const array_fp& g_RT = gibbs_RT_ref();
for (size_t k = 0; k < m_kk; k++) {
xx = fmaxx(SmallNumber, moleFraction(k));
mu[k] = rt*(g_RT[k] + log(xx)) + vdp;
}
}
void IdealSolidSolnPhase::setToEquilState(const doublereal* lambda_RT)
{
const vector_fp& grt = gibbs_RT_ref();
// set the pressure and composition to be consistent with
// the temperature,
doublereal pres = 0.0;
for (size_t k = 0; k < m_kk; k++) {
m_pp[k] = -grt[k];
for (size_t m = 0; m < nElements(); m++) {
m_pp[k] += nAtoms(k,m)*lambda_RT[m];
}
m_pp[k] = m_Pref * exp(m_pp[k]);
pres += m_pp[k];
}
setState_PX(pres, &m_pp[0]);
}
doublereal IdealSolidSolnPhase::gibbs_mole() const
{
return GasConstant * temperature() * (mean_X(gibbs_RT_ref()) + sum_xlogx());
}
void IdealGasPhase::getGibbs_RT_ref(doublereal* grt) const
{
const vector_fp& gibbsrt = gibbs_RT_ref();
copy(gibbsrt.begin(), gibbsrt.end(), grt);
}
void IdealGasPhase::getGibbs_ref(doublereal* g) const
{
const vector_fp& gibbsrt = gibbs_RT_ref();
scale(gibbsrt.begin(), gibbsrt.end(), g, _RT());
}
void LatticePhase::getPureGibbs(doublereal* gpure) const {
const array_fp& gibbsrt = gibbs_RT_ref();
scale(gibbsrt.begin(), gibbsrt.end(), gpure, _RT());
}
/**
* Calculate the difference in Gibbs free energy between current p and
* the ref p0, in mks units of
* J kmol-1 K-1.
*/
doublereal PDSS::gibbsDelp_mole() const {
doublereal RT = m_temp * GasConstant;
doublereal tmp = gibbs_RT_ref();
return(gibbs_mole() - RT * tmp);
}
/*
* Returns the vector of the
* gibbs function of the reference state at the current temperature
* and reference pressure.
* units = J/kmol
*/
void PecosGasPhase::getGibbs_ref(doublereal *g) const {
const array_fp& gibbsrt = gibbs_RT_ref();
scale(gibbsrt.begin(), gibbsrt.end(), g, _RT());
}
/*
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* and reference pressure.
*/
void PecosGasPhase::getGibbs_RT_ref(doublereal *grt) const {
const array_fp& gibbsrt = gibbs_RT_ref();
copy(gibbsrt.begin(), gibbsrt.end(), grt);
}
void LatticePhase::getGibbs_RT(doublereal* grt) const {
const array_fp& gibbsrt = gibbs_RT_ref();
std::copy(gibbsrt.begin(), gibbsrt.end(), grt);
}
void LatticePhase::getStandardChemPotentials(doublereal* mu0) const
{
const vector_fp& gibbsrt = gibbs_RT_ref();
scale(gibbsrt.begin(), gibbsrt.end(), mu0, RT());
}
void MixtureFugacityTP::getGibbs_ref(doublereal* g) const
{
const vector_fp& gibbsrt = gibbs_RT_ref();
scale(gibbsrt.begin(), gibbsrt.end(), g, _RT());
}