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Worked on the interface, and took out some chaff

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This commit is contained in:
Harry Moffat 2010-03-20 03:09:22 +00:00
parent 357c7ff4d9
commit ae2bd115d0
3 changed files with 85 additions and 37 deletions
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64
Cantera/src/transport/LiquidTransport.cpp
View file

@ -193,7 +193,6 @@ namespace Cantera {
m_mobRatMix = right.m_mobRatMix;
m_mobRatMixIndex = right.m_mobRatMixIndex;
m_selfDiffMix = right.m_selfDiffMix;
m_selfDiffMixIndex = right.m_selfDiffMixIndex;
m_spwork = right.m_spwork;
m_visc_mix_ok = false;
m_visc_temp_ok = false;
@ -233,8 +232,10 @@ namespace Cantera {
for ( int k = 0; k < m_nsp; k++) {
if ( m_viscTempDep_Ns[k] ) delete m_viscTempDep_Ns[k];
if ( m_ionCondTempDep_Ns[k] ) delete m_ionCondTempDep_Ns[k];
for ( int l=0;l < m_nsp; l++ ){
if ( m_selfDiffTempDep_Ns[l][k] ) delete m_selfDiffTempDep_Ns[l][k];
for (int l = 0; l < m_nsp; l++ ) {
if (m_selfDiffTempDep_Ns[l][k]) {
delete m_selfDiffTempDep_Ns[l][k];
}
}
for ( int l=0;l < m_nBinInt; l++ ){
if ( m_mobRatTempDep_Ns[l][k] ) delete m_mobRatTempDep_Ns[l][k];
@ -309,7 +310,6 @@ namespace Cantera {
m_selfDiffSpeciesIndex.resize(m_nsp);
m_selfDiffSpecies.resize(m_nsp, m_nsp, 0.0);
m_selfDiffMix.resize(m_nsp,0.0);
m_selfDiffMixIndex.resize(m_nsp);
for (k=0; k < m_nsp; k++){
m_selfDiffTempDep_Ns[k].resize(m_nsp, 0);
}
@ -350,19 +350,19 @@ namespace Cantera {
}
}
}
for (int j = 0; j < (int) m_selfDiffMixModelIndex.size(); j++){
for (int l=0; l < (int) m_selfDiffMixModelIndex.size(); l++){
for (int j = 0; j < (int) m_selfDiffMixModelIndex.size(); j++) {
for (int l = 0; l < (int) m_selfDiffMixModelIndex.size(); l++) {
if (m_selfDiffMixModelIndex[j] == ltd.selfDiffIndex[l]) {
m_selfDiffTempDep_Ns[j][k] = ltd.selfDiffusion[l];
m_selfDiffTempDep_Ns[j][k] = ltd.selfDiffusion[l];
ltd.selfDiffusion[l] = 0;
m_selfDiffTempDepIndex[j] = ltd.selfDiffIndex[l];
break;
}
}
}
m_lambdaTempDep_Ns[k] = ltd.thermalCond;
m_lambdaTempDep_Ns[k] = ltd.thermalCond;
ltd.thermalCond = 0;
m_radiusTempDep_Ns[k] = ltd.hydroRadius;
m_radiusTempDep_Ns[k] = ltd.hydroRadius;
ltd.hydroRadius = 0;
}
@ -641,38 +641,50 @@ namespace Cantera {
mobRatIndex[k] = m_mobRatSpeciesIndex[k];
}
}
/****************** SelfDiffusion ******************************/
// Returns the mobility ratios of the solution
//====================================================================================================================
// Returns the self diffusion coefficients of the species in the phase
/*
* The mobility ratio calculation is handled by subclasses of
* LiquidTranInteraction as specified in the input file.
* The self diffusion coefficient is the diffusion coefficient of a tracer species
* at the current temperature and composition of the species. Therefore,
* the dilute limit of transport is assumed for the tracer species.
* The effective formula may be calculated from the stefan-maxwell formulation by
* adding another row for the tracer species, assigning all D's to be equal
* to the respective species D's, and then taking the limit as the
* tracer species mole fraction goes to zero. The corresponding flux equation
* for the tracer species k in units of kmol m-2 s-1 is.
*
* \f[
* J_k = - D^{sd}_k \frac{C_k}{R T} \nabla \mu_k
* \f]
*
* The derivative is taken at constant T and P.
*
* The self diffusion calculation is handled by subclasses of
* LiquidTranInteraction as specified in the input file.
* These in turn employ subclasses of LTPspecies to
* determine the individual species mobility ratios.
*/
void LiquidTransport:: selfDiffusion(vector_fp& selfDiff, std::vector<std::string>& selfDiffIndex) {
* determine the individual species self diffusion coeffs.
*
* @param selfDiff Vector of self-diffusion coefficients
* Length = number of species in phase
* units = m**2 s-1
*/
void LiquidTransport::selfDiffusion(doublereal * const selfDiff) {
update_T();
update_C();
////// LiquidTranInteraction method
if (!m_selfDiff_mix_ok) {
for (int k = 0; k < m_nsp; k++) {
if (m_selfDiffMixModelIndex[k] != m_selfDiffTempDepIndex[k]) {
throw CanteraError("LiquidTransport::selfDiffusion","Self Diffusion Indices Don't Match: Mixture vs. Species");
throw CanteraError("LiquidTransport::selfDiffusion",
"Self Diffusion Indices Don't Match: Mixture vs. Species");
}
m_selfDiffMix[k] = m_selfDiffMixModel[k]->getMixTransProp(m_selfDiffTempDep_Ns[k]);
m_selfDiffMixIndex[k] = m_selfDiffMixModelIndex[k];
}
}
for (int k = 0; k < m_nsp; k++) {
selfDiff[k] = m_selfDiffMix[k];
selfDiffIndex[k]= m_selfDiffMixIndex[k];
}
}
//====================================================================================================================
// Returns the pure species self diffusion for all species
/*
* The pure species self diffusion coeffs are evaluated using the

31
Cantera/src/transport/LiquidTransport.h
View file

@ -217,17 +217,36 @@ namespace Cantera {
* @param mobRat array of length "number of species"
* to hold returned mobility ratios.
*/
virtual void getSpeciesMobilityRatio(DenseMatrix& mobRat, std::vector<std::string>& mobRatIndex);
virtual void getSpeciesMobilityRatio(DenseMatrix& mobRat, std::vector<std::string>& mobRatIndex);
virtual void getSpeciesMobilityRatio(double** mobRat, std::vector<std::string>& mobRatIndex);
//! Returns the self diffusion coefficients in the solution
//! Returns the self diffusion coefficients of the species in the phase
/*!
* The self diffusion coefficient is the diffusion coefficient of a tracer species
* at the current temperature and composition of the species. Therefore,
* the dilute limit of transport is assumed for the tracer species.
* The effective formula may be calculated from the stefan-maxwell formulation by
* adding another row for the tracer species, assigning all D's to be equal
* to the respective species D's, and then taking the limit as the
* tracer species mole fraction goes to zero. The corresponding flux equation
* for the tracer species k in units of kmol m-2 s-1 is.
*
* \f[
* J_k = - D^{sd}_k \frac{C_k}{R T} \nabla \mu_k
* \f]
*
* The derivative is taken at constant T and P.
*
* The self diffusion calculation is handled by subclasses of
* LiquidTranInteraction as specified in the input file.
* LiquidTranInteraction as specified in the input file.
* These in turn employ subclasses of LTPspecies to
* determine the individual species self diffusion coeffs.
*/
virtual void selfDiffusion(vector_fp& selfDiff, std::vector<std::string>& selfDiffIndex);
*
* @param selfDiff Vector of self-diffusion coefficients
* Length = number of species in phase
* units = m**2 s-1
*/
virtual void selfDiffusion(doublereal * const selfDiff);
//! Returns the pure species self diffusion in solution of each species
/*!
@ -1318,8 +1337,6 @@ namespace Cantera {
//! Saved values of the mixture self diffusion coefficients
vector_fp m_selfDiffMix;
//! Saved species index of the mixture correlated to self diffusion coefficients
std::vector<std::string> m_selfDiffMixIndex;
//! work space
/*!

27
Cantera/src/transport/TransportBase.h
View file

@ -326,7 +326,7 @@ namespace Cantera {
*
* @param ionCond Vector of ionic conductivities
*/
virtual void getSpecoesIonConductivity(doublereal* const ionCond)
virtual void getSpeciesIonConductivity(doublereal* const ionCond)
{ err("getSpeciesIonConductivity"); }
@ -350,14 +350,33 @@ namespace Cantera {
virtual void getSpeciesMobilityRatio(double** mobRat, std::vector<std::string>& mobRatIndex)
{ err("getSpeciesMobilityRatio"); }
//! Returns the self diffusion coefficients in the solution
//! Returns the self diffusion coefficients of the species in the phase
/*!
* The self diffusion coefficient is the diffusion coefficient of a tracer species
* at the current temperature and composition of the species. Therefore,
* the dilute limit of transport is assumed for the tracer species.
* The effective formula may be calculated from the stefan-maxwell formulation by
* adding another row for the tracer species, assigning all D's to be equal
* to the respective species D's, and then taking the limit as the
* tracer species mole fraction goes to zero. The corresponding flux equation
* for the tracer species k in units of kmol m-2 s-1 is.
*
* \f[
* J_k = - D^{sd}_k \frac{C_k}{R T} \nabla \mu_k
* \f]
*
* The derivative is taken at constant T and P.
*
* The self diffusion calculation is handled by subclasses of
* LiquidTranInteraction as specified in the input file.
* LiquidTranInteraction as specified in the input file.
* These in turn employ subclasses of LTPspecies to
* determine the individual species self diffusion coeffs.
*
* @param selfDiff Vector of self-diffusion coefficients
* Length = number of species in phase
* units = m**2 s-1
*/
virtual void selfDiffusion(vector_fp& selfDiff, std::vector<std::string>& selfDiffIndex)
virtual void selfDiffusion(doublereal * const selfDiff)
{ err("selfDiffusion"); }