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Added more functionality to the stefan-maxwel solve.

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This commit is contained in:
Harry Moffat 2009-02-18 22:31:09 +00:00
parent cc77c29b4e
commit 48526118f2
2 changed files with 64 additions and 0 deletions
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58
Cantera/src/transport/LiquidTransport.cpp
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@ -336,6 +336,7 @@ namespace Cantera {
for (int i = 0; i < itop; i++) {
m_Grad_X[i] = grad_X[i];
}
update_Grad_lnAC();
}
@ -595,6 +596,63 @@ namespace Cantera {
}
// We formulate the directional derivative
void LiquidTransport::update_Grad_lnAC() {
int k;
for (int a = 0; a < m_nDim; a++) {
// We form the directional derivative
double * ma_Grad_X = &m_Grad_X[a*m_nsp];
double sum = 0.0;
for (k = 0; k < m_nsp; k++) {
sum += ma_Grad_X[k] * ma_Grad_X[k];
}
if (sum == 0.0) {
for (k = 0; k < m_nsp; k++) {
m_Grad_lnAC[m_nsp * a + k] = 0.0;
}
continue;
}
double mag = 1.0E-7 / sum;
for (k = 0; k < m_nsp; k++) {
Xdelta_[k] = m_molefracs[k] + mag * ma_Grad_X[k];
if (Xdelta_[k] > 1.0) {
Xdelta_[k] = 1.0;
}
if (Xdelta_[k] < 0.0) {
Xdelta_[k] = 0.0;
}
}
m_thermo->setMoleFractions(DATA_PTR(Xdelta_));
m_thermo->getActivityCoefficients(DATA_PTR(lnActCoeffMolarDelta_));
for (k = 0; k < m_nsp; k++) {
lnActCoeffMolarDelta_[k] = log(lnActCoeffMolarDelta_[k]);
}
for (k = 0; k < m_nsp; k++) {
m_Grad_lnAC[m_nsp * a + k] = sum * (lnActCoeffMolarDelta_[k] - log(actCoeffMolar_[k])) / mag;
}
}
m_thermo->setMoleFractions(DATA_PTR(m_molefracs));
double Tbase = m_thermo->temperature();
double T_new = Tbase - 1.0E-6;
m_thermo->setTemperature(T_new);
m_thermo->getActivityCoefficients(DATA_PTR(lnActCoeffMolarDelta_));
double *dlnActCoeffdT = &Xdelta_[0];
for (k = 0; k < m_nsp; k++) {
dlnActCoeffdT[k] == (lnActCoeffMolarDelta_[k] - log(actCoeffMolar_[k]))/(-1.0E-6);
}
for (int a = 0; a < m_nDim; a++) {
for (k = 0; k < m_nsp; k++) {
m_Grad_lnAC[m_nsp * a + k] += dlnActCoeffdT[k] * m_Grad_T[a];
}
}
m_thermo->setTemperature(Tbase);
}
/*************************************************************************
*
* methods to update temperature-dependent properties

6
Cantera/src/transport/LiquidTransport.h
View file

@ -254,6 +254,8 @@ namespace Cantera {
*/
virtual void set_Grad_X(const doublereal* const grad_X);
virtual void update_Grad_lnAC();
protected:
//! Handles the effects of changes in the Temperature, internally
//! within the object.
@ -499,6 +501,8 @@ namespace Cantera {
*/
vector_fp m_molefracs;
vector_fp Xdelta_;
//! Local copy of the concentrations of the species in the phase
/*!
* Update info?
@ -521,6 +525,8 @@ namespace Cantera {
vector_fp actCoeffMolar_;
vector_fp lnActCoeffMolarDelta_;
//! Stefan-Maxwell Diffusion Coefficients at T, P and C
/*!
* These diffusion coefficients are considered to be