void RedlichKisterVPSSTP::getd2lnActCoeffdT2(doublereal* d2lnActCoeffdT2) const
{
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
d2lnActCoeffdT2[k] = d2lnActCoeffdT2_Scaled_[k];
}
}
void MixedSolventElectrolyte::getd2lnActCoeffdT2(doublereal* d2lnActCoeffdT2) const
{
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
d2lnActCoeffdT2[k] = d2lnActCoeffdT2_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 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 MargulesVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
doublereal* dlnActCoeffds) const
{
double T = temperature();
s_update_dlnActCoeff_dT();
for (size_t iK = 0; iK < m_kk; iK++) {
dlnActCoeffds[iK] = 0.0;
}
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t iB = m_pSpecies_B_ij[i];
double XA = moleFractions_[iA];
double XB = moleFractions_[iB];
double dXA = dXds[iA];
double dXB = dXds[iB];
double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT();
double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT();
const doublereal g02g1XB = g0 + 2*g1*XB;
const doublereal g2XAdXB = 2*g1*XA*dXB;
const doublereal all = (-XB * dXA - XA *dXB) * g02g1XB - XB *g2XAdXB;
for (size_t iK = 0; iK < m_kk; iK++) {
dlnActCoeffds[iK] += all + dlnActCoeffdT_Scaled_[iK]*dTds;
}
dlnActCoeffds[iA] += dXB * g02g1XB;
dlnActCoeffds[iB] += dXA * g02g1XB + g2XAdXB;
}
}
void MargulesVPSSTP::getdlnActCoeffdT(doublereal* dlnActCoeffdT) const
{
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
dlnActCoeffdT[k] = dlnActCoeffdT_Scaled_[k];
}
}
void RedlichKisterVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
doublereal* dlnActCoeffds) const
{
s_update_dlnActCoeff_dT();
s_update_dlnActCoeff_dX_();
for (size_t k = 0; k < m_kk; k++) {
dlnActCoeffds[k] = dlnActCoeffdT_Scaled_[k] * dTds;
for (size_t l = 0; l < m_kk; l++) {
dlnActCoeffds[k] += dlnActCoeff_dX_(k, l) * dXds[l];
}
}
}
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 MixedSolventElectrolyte::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
doublereal* dlnActCoeffds) const
{
int delAK, delBK;
double XA, XB, g0, g1, dXA, dXB;
double T = temperature();
double RT = GasConstant*T;
//fvo_zero_dbl_1(dlnActCoeff, m_kk);
s_update_dlnActCoeff_dT();
for (size_t iK = 0; iK < m_kk; iK++) {
dlnActCoeffds[iK] = 0.0;
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t iB = m_pSpecies_B_ij[i];
delAK = 0;
delBK = 0;
if (iA==iK) {
delAK = 1;
} else if (iB==iK) {
delBK = 1;
}
XA = moleFractions_[iA];
XB = moleFractions_[iB];
dXA = dXds[iA];
dXB = dXds[iB];
g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT;
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
dlnActCoeffds[iK] += ((delBK-XB)*dXA + (delAK-XA)*dXB)*(g0+2*g1*XB) + (delBK-XB)*2*g1*XA*dXB
+ dlnActCoeffdT_Scaled_[iK]*dTds;
}
}
}
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;
}
}