void RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(doublereal* dlnActCoeffdlnN_diag) const
{
s_update_dlnActCoeff_dX_();
for (size_t l = 0; l < m_kk; l++) {
dlnActCoeffdlnN_diag[l] = dlnActCoeff_dX_(l, l);
for (size_t k = 0; k < m_kk; k++) {
dlnActCoeffdlnN_diag[k] -= dlnActCoeff_dX_(l, k) * moleFractions_[k];
}
}
}
void RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(doublereal* dlnActCoeffdlnN_diag) const
{
s_update_dlnActCoeff_dX_();
for (size_t j = 0; j < m_kk; j++) {
dlnActCoeffdlnN_diag[j] = dlnActCoeff_dX_(j, j);
for (size_t k = 0; k < m_kk; k++) {
dlnActCoeffdlnN_diag[k] -= dlnActCoeff_dX_(j, k) * moleFractions_[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 RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_() const
{
doublereal T = temperature();
dlnActCoeff_dX_.zero();
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];
doublereal deltaX = XA - XB;
size_t N = m_N_ij[i];
doublereal poly = 1.0;
doublereal sum = 0.0;
vector_fp& he_vec = m_HE_m_ij[i];
vector_fp& se_vec = m_SE_m_ij[i];
doublereal sumMm1 = 0.0;
doublereal polyMm1 = 1.0;
doublereal polyMm2 = 1.0;
doublereal sum2 = 0.0;
doublereal sum2Mm1 = 0.0;
doublereal sumMm2 = 0.0;
for (size_t m = 0; m < N; m++) {
doublereal A_ge = he_vec[m] - T * se_vec[m];
sum += A_ge * poly;
sum2 += A_ge * (m + 1) * poly;
poly *= deltaX;
if (m >= 1) {
sumMm1 += (A_ge * polyMm1 * m);
sum2Mm1 += (A_ge * polyMm1 * m * (1.0 + m));
polyMm1 *= deltaX;
}
if (m >= 2) {
sumMm2 += (A_ge * polyMm2 * m * (m - 1.0));
polyMm2 *= deltaX;
}
}
for (size_t k = 0; k < m_kk; k++) {
if (iA == k) {
dlnActCoeff_dX_(k, iA) += (- XB * sum + (1.0 - XA) * XB * sumMm1
+ XB * sumMm1 * (1.0 - 2.0 * XA + XB)
+ XA * XB * sumMm2 * (1.0 - XA + XB));
dlnActCoeff_dX_(k, iB) += ((1.0 - XA) * sum - (1.0 - XA) * XB * sumMm1
+ XA * sumMm1 * (1.0 + 2.0 * XB - XA)
- XA * XB * sumMm2 * (1.0 - XA + XB));
} else if (iB == k) {
dlnActCoeff_dX_(k, iA) += ((1.0 - XB) * sum + (1.0 - XA) * XB * sumMm1
+ XB * sumMm1 * (1.0 - 2.0 * XA + XB)
+ XA * XB * sumMm2 * (1.0 - XA + XB));
dlnActCoeff_dX_(k, iB) += (- XA * sum - (1.0 - XB) * XA * sumMm1
+ XA * sumMm1 * (XB - XA - (1.0 - XB))
- XA * XB * sumMm2 * (-XA - (1.0 - XB)));
} else {
dlnActCoeff_dX_(k, iA) += (- XB * sum2 - XA * XB * sum2Mm1);
dlnActCoeff_dX_(k, iB) += (- XA * sum2 + XA * XB * sum2Mm1);
}
}
}
}