void MixedSolventElectrolyte::getPartialMolarEnthalpies(doublereal* hbar) const
{
/*
* Get the nondimensional standard state enthalpies
*/
getEnthalpy_RT(hbar);
/*
* dimensionalize it.
*/
double T = temperature();
double RT = GasConstant * T;
for (size_t k = 0; k < m_kk; k++) {
hbar[k] *= RT;
}
/*
* Update the activity coefficients, This also update the
* internally stored molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
double RTT = RT * T;
for (size_t k = 0; k < m_kk; k++) {
hbar[k] -= RTT * dlnActCoeffdT_Scaled_[k];
}
}
void RedlichKisterVPSSTP::getPartialMolarEntropies(doublereal* sbar) const
{
/*
* Get the nondimensional standard state entropies
*/
getEntropy_R(sbar);
double T = temperature();
/*
* Update the activity coefficients, This also update the
* internally stored molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
double xx = std::max(moleFractions_[k], SmallNumber);
sbar[k] += - lnActCoeff_Scaled_[k] -log(xx) - T * dlnActCoeffdT_Scaled_[k];
}
/*
* dimensionalize it.
*/
for (size_t k = 0; k < m_kk; k++) {
sbar[k] *= GasConstant;
}
}
void RedlichKisterVPSSTP::getLnActivityCoefficients(doublereal* lnac) const
{
// Update the activity coefficients
s_update_lnActCoeff();
for (size_t k = 0; k < m_kk; k++) {
lnac[k] = lnActCoeff_Scaled_[k];
}
}
void MolarityIonicVPSSTP::getLnActivityCoefficients(doublereal* lnac) const
{
// Update the activity coefficients
s_update_lnActCoeff();
// take the exp of the internally stored coefficients.
for (size_t k = 0; k < m_kk; k++) {
lnac[k] = lnActCoeff_Scaled_[k];
}
}
void MolarityIonicVPSSTP::getChemPotentials(doublereal* mu) const
{
// First get the standard chemical potentials in molar form. This requires
// updates of standard state as a function of T and P
getStandardChemPotentials(mu);
// Update the activity coefficients
s_update_lnActCoeff();
for (size_t k = 0; k < m_kk; k++) {
double xx = std::max(moleFractions_[k], SmallNumber);
mu[k] += RT() * (log(xx) + lnActCoeff_Scaled_[k]);
}
}
/*
* @param ac Output vector of activity coefficients. Length: m_kk.
*/
void MargulesVPSSTP::getActivityCoefficients(doublereal* ac) const {
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
/*
* take the exp of the internally storred coefficients.
*/
for (int k = 0; k < m_kk; k++) {
ac[k] = exp(lnActCoeff_Scaled_[k]);
}
}
void RedlichKisterVPSSTP::getLnActivityCoefficients(doublereal* lnac) const
{
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
/*
* take the exp of the internally stored coefficients.
*/
for (size_t k = 0; k < m_kk; k++) {
lnac[k] = lnActCoeff_Scaled_[k];
}
}
void MixedSolventElectrolyte::getActivityCoefficients(doublereal* ac) const
{
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
/*
* take the exp of the internally stored coefficients.
*/
for (size_t k = 0; k < m_kk; k++) {
ac[k] = exp(lnActCoeff_Scaled_[k]);
}
}
void MargulesVPSSTP::getPartialMolarEnthalpies(doublereal* hbar) const
{
// Get the nondimensional standard state enthalpies
getEnthalpy_RT(hbar);
// dimensionalize it.
for (size_t k = 0; k < m_kk; k++) {
hbar[k] *= RT();
}
// Update the activity coefficients, This also update the internally stored
// molalities.
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
hbar[k] -= RT() * temperature() * dlnActCoeffdT_Scaled_[k];
}
}
void RedlichKisterVPSSTP::getPartialMolarCp(doublereal* cpbar) const
{
getCp_R(cpbar);
double T = temperature();
// Update the activity coefficients, This also update the internally stored
// molalities.
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
cpbar[k] -= 2 * T * dlnActCoeffdT_Scaled_[k] + T * T * d2lnActCoeffdT2_Scaled_[k];
}
// dimensionalize it.
for (size_t k = 0; k < m_kk; k++) {
cpbar[k] *= GasConstant;
}
}
void RedlichKisterVPSSTP::getChemPotentials(doublereal* mu) const
{
/*
* First get the standard chemical potentials in
* molar form.
* -> this requires updates of standard state as a function
* of T and P
*/
getStandardChemPotentials(mu);
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
for (size_t k = 0; k < m_kk; k++) {
double xx = std::max(moleFractions_[k], SmallNumber);
mu[k] += RT() * (log(xx) + lnActCoeff_Scaled_[k]);
}
}
void MixedSolventElectrolyte::getChemPotentials(doublereal* mu) const
{
/*
* First get the standard chemical potentials in
* molar form.
* -> this requires updates of standard state as a function
* of T and P
*/
getStandardChemPotentials(mu);
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
doublereal RT = GasConstant * temperature();
for (size_t k = 0; k < m_kk; k++) {
double xx = std::max(moleFractions_[k], SmallNumber);
mu[k] += RT * (log(xx) + lnActCoeff_Scaled_[k]);
}
}
void MargulesVPSSTP::getChemPotentials(doublereal* mu) const {
doublereal xx;
/*
* First get the standard chemical potentials in
* molar form.
* -> this requires updates of standard state as a function
* of T and P
*/
getStandardChemPotentials(mu);
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
/*
*
*/
doublereal RT = GasConstant * temperature();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(moleFractions_[k], xxSmall);
mu[k] += RT * (log(xx) + lnActCoeff_Scaled_[k]);
}
}
void RedlichKisterVPSSTP::getPartialMolarCp(doublereal* cpbar) const
{
/*
* Get the nondimensional standard state entropies
*/
getCp_R(cpbar);
double T = temperature();
/*
* Update the activity coefficients, This also update the
* internally stored molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
cpbar[k] -= 2 * T * dlnActCoeffdT_Scaled_[k] + T * T * d2lnActCoeffdT2_Scaled_[k];
}
/*
* dimensionalize it.
*/
for (size_t k = 0; k < m_kk; k++) {
cpbar[k] *= GasConstant;
}
}