void STITbyPDSS::initAllPtrs(size_t speciesIndex, VPSSMgr* vpssmgr_ptr,
PDSS* PDSS_ptr)
{
AssertThrow(speciesIndex == m_index,
"STITbyPDSS::initAllPtrs internal confusion");
m_vpssmgr_ptr = vpssmgr_ptr;
m_PDSS_ptr = PDSS_ptr;
}
void MolalityVPSSTP::getActivityCoefficients(doublereal* ac) const
{
getMolalityActivityCoefficients(ac);
AssertThrow(m_indexSolvent==0, "MolalityVPSSTP::getActivityCoefficients");
double xmolSolvent = std::max(moleFraction(m_indexSolvent), m_xmolSolventMIN);
for (size_t k = 1; k < m_kk; k++) {
ac[k] /= xmolSolvent;
}
}
void PDSS::initThermo() {
AssertThrow(m_tp != 0, "PDSS::initThermo()");
m_vpssmgr_ptr = m_tp->provideVPSSMgr();
initPtrs();
m_mw = m_tp->molecularWeight(m_spindex);
}
void PDSS::initThermoXML(const XML_Node& phaseNode, std::string& id) {
AssertThrow(m_tp != 0, "PDSS::initThermoXML()");
m_p0 = m_vpssmgr_ptr->refPressure(m_spindex);
m_minTemp = m_vpssmgr_ptr->minTemp(m_spindex);
m_maxTemp = m_vpssmgr_ptr->maxTemp(m_spindex);
}
void vcs_VolPhase::setElemGlobalIndex(const size_t eLocal, const size_t eGlobal)
{
AssertThrow(eLocal < m_numElemConstraints,
"vcs_VolPhase::setElemGlobalIndex");
m_elemGlobalIndex[eLocal] = eGlobal;
}
size_t vcs_VolPhase::elemGlobalIndex(const size_t e) const
{
AssertThrow(e < m_numElemConstraints, " vcs_VolPhase::elemGlobalIndex");
return m_elemGlobalIndex[e];
}
/*
*
* units = kg/m2/s
*
* Internally, gradients in the in mole fraction, temperature
* and electrostatic potential contribute to the diffusive flux
*
*
* The diffusive mass flux of species \e k is computed from the following
* formula
*
* \f[
* j_k = - M_k z_k u^f_k F c_k \nabla \Psi - c M_k D_k \nabla X_k - Y_k V_c
* \f]
*
* where V_c is the correction velocity
*
* \f[
* V_c = - \sum_j {M_k z_k u^f_k F c_k \nabla \Psi + c M_j D_j \nabla X_j}
* \f]
*
* @param ldf stride of the fluxes array. Must be equal to
* or greater than the number of species.
* @param fluxes Vector of calculated fluxes
*/
void SimpleTransport::getSpeciesFluxesExt(size_t ldf, doublereal* fluxes)
{
AssertThrow(ldf >= m_nsp ,"SimpleTransport::getSpeciesFluxesExt: Stride must be greater than m_nsp");
update_T();
update_C();
getMixDiffCoeffs(DATA_PTR(m_spwork));
const vector_fp& mw = m_thermo->molecularWeights();
const doublereal* y = m_thermo->massFractions();
doublereal concTotal = m_thermo->molarDensity();
// Unroll wrt ndim
if (doMigration_) {
double FRT = ElectronCharge / (Boltzmann * m_temp);
for (size_t n = 0; n < m_nDim; n++) {
rhoVc[n] = 0.0;
for (size_t k = 0; k < m_nsp; k++) {
fluxes[n*ldf + k] = - concTotal * mw[k] * m_spwork[k] *
(m_Grad_X[n*m_nsp + k] + FRT * m_molefracs[k] * m_chargeSpecies[k] * m_Grad_V[n]);
rhoVc[n] += fluxes[n*ldf + k];
}
}
} else {
for (size_t n = 0; n < m_nDim; n++) {
rhoVc[n] = 0.0;
for (size_t k = 0; k < m_nsp; k++) {
fluxes[n*ldf + k] = - concTotal * mw[k] * m_spwork[k] * m_Grad_X[n*m_nsp + k];
rhoVc[n] += fluxes[n*ldf + k];
}
}
}
if (m_velocityBasis == VB_MASSAVG) {
for (size_t n = 0; n < m_nDim; n++) {
rhoVc[n] = 0.0;
for (size_t k = 0; k < m_nsp; k++) {
rhoVc[n] += fluxes[n*ldf + k];
}
}
for (size_t n = 0; n < m_nDim; n++) {
for (size_t k = 0; k < m_nsp; k++) {
fluxes[n*ldf + k] -= y[k] * rhoVc[n];
}
}
} else if (m_velocityBasis == VB_MOLEAVG) {
for (size_t n = 0; n < m_nDim; n++) {
rhoVc[n] = 0.0;
for (size_t k = 0; k < m_nsp; k++) {
rhoVc[n] += fluxes[n*ldf + k] / mw[k];
}
}
for (size_t n = 0; n < m_nDim; n++) {
for (size_t k = 0; k < m_nsp; k++) {
fluxes[n*ldf + k] -= m_molefracs[k] * rhoVc[n] * mw[k];
}
}
} else if (m_velocityBasis >= 0) {
for (size_t n = 0; n < m_nDim; n++) {
rhoVc[n] = - fluxes[n*ldf + m_velocityBasis] / mw[m_velocityBasis];
for (size_t k = 0; k < m_nsp; k++) {
rhoVc[n] += fluxes[n*ldf + k] / mw[k];
}
}
for (size_t n = 0; n < m_nDim; n++) {
for (size_t k = 0; k < m_nsp; k++) {
fluxes[n*ldf + k] -= m_molefracs[k] * rhoVc[n] * mw[k];
}
fluxes[n*ldf + m_velocityBasis] = 0.0;
}
} else {
throw CanteraError("SimpleTransport::getSpeciesFluxesExt()",
"unknown velocity basis");
}
}