research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

In LiquidTransport, we have changed the model for transport property

Browse source 
mixing.  Previously there was a LiquidTranMixingModel specification
and one or more matrices to describe interactions. For example, we had
the following for viscosity:
LiquidTranMixingModel viscMixModel;
DenseMatrix m_visc_Eij;
DenseMatrix m_visc_Sij;

The new model puts all of this into a new class
LiquidTranInteraction.  This class is built in the TransportFactory
and loaded into LiquidTransport Params.  In
LiquidTransport::initLiquid() pointers to these objects are
transferred to the following members:
    LiquidTranInteraction *m_viscMixModel;
    LiquidTranInteraction *m_lambdaMixModel;
    LiquidTranInteraction *m_diffMixModel;
    LiquidTranInteraction *m_radiusMixModel;

With these, the structure of methods that compute the mixture
transport properties is greatly simplified.  It should be possible to
only call these interaction models (they take as arguments the vectors
of individual species models that were previously added), but I need
to check this still.

I have also removed all binary diffusion coefficient matrices except
for m_bdiff.  Mainly this means that I removed the m_DiffCoeff_StefMax
member. Also removed is m_logViscSpecies[k] which was used only in the
mixture viscosity computation now handles outside.
This commit is contained in:
John Hewson 2009-11-30 18:54:31 +00:00
parent d5dd5d7b22
commit 36c19bd3a1
2 changed files with 42 additions and 150 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

148
Cantera/src/transport/LiquidTransport.cpp
View file

@ -36,9 +36,6 @@ namespace Cantera {
m_nsp(0),
m_tmin(-1.0),
m_tmax(100000.),
m_viscMixModel(LTI_MODEL_NOTSET),
m_lambdaMixModel(LTI_MODEL_NOTSET),
m_diffMixModel(LTI_MODEL_NOTSET),
m_iStateMF(-1),
m_temp(-1.0),
m_logt(0.0),
@ -107,8 +104,6 @@ namespace Cantera {
m_lambdaTempDep_Ns = right.m_lambdaTempDep_Ns;
m_diffTempDep_Ns = right.m_diffTempDep_Ns;
m_radiusTempDep_Ns = right.m_radiusTempDep_Ns;
m_visc_Eij = right.m_visc_Eij;
m_visc_Sij = right.m_visc_Sij;
m_hydrodynamic_radius = right.m_hydrodynamic_radius;
m_Grad_X = right.m_Grad_X;
m_Grad_T = right.m_Grad_T;
@ -116,7 +111,6 @@ namespace Cantera {
m_Grad_mu = right.m_Grad_mu;
m_bdiff = right.m_bdiff;
m_viscSpecies = right.m_viscSpecies;
m_logViscSpecies = right.m_logViscSpecies;
m_hydrodynamic_radius = right.m_hydrodynamic_radius;
m_lambdaSpecies = right.m_lambdaSpecies;
m_viscMixModel = right.m_viscMixModel;
@ -130,7 +124,6 @@ namespace Cantera {
m_Grad_lnAC = right.m_Grad_lnAC;
m_chargeSpecies = right.m_chargeSpecies;
m_volume_spec = right.m_volume_spec;
m_DiffCoeff_StefMax = right.m_DiffCoeff_StefMax;
m_B = right.m_B;
m_A = right.m_A;
m_temp = right.m_temp;
@ -168,11 +161,17 @@ namespace Cantera {
//These are constructed in TransportFactory::newLTP
for ( int k = 0; k < m_nsp; k++) {
delete m_viscTempDep_Ns[k];
delete m_lambdaTempDep_Ns[k];
delete m_radiusTempDep_Ns[k];
delete m_diffTempDep_Ns[k];
if ( m_viscTempDep_Ns[k] ) delete m_viscTempDep_Ns[k];
if ( m_lambdaTempDep_Ns[k] ) delete m_lambdaTempDep_Ns[k];
if ( m_radiusTempDep_Ns[k] ) delete m_radiusTempDep_Ns[k];
if ( m_diffTempDep_Ns[k] ) delete m_diffTempDep_Ns[k];
}
//These are constructed in TransportFactory::newLTI
if ( m_viscMixModel ) delete m_viscMixModel;
if ( m_lambdaMixModel ) delete m_lambdaMixModel;
if ( m_diffMixModel ) delete m_diffMixModel;
if ( m_radiusMixModel ) delete m_radiusMixModel;
}
// Initialize the object
@ -198,7 +197,6 @@ namespace Cantera {
*/
m_viscSpecies.resize(m_nsp);
m_viscTempDep_Ns.resize(m_nsp);
//for each species, assign viscosity model and coefficients
for (k = 0; k < m_nsp; k++) {
Cantera::LiquidTransportData &ltd = tr.LTData[k];
@ -210,8 +208,7 @@ namespace Cantera {
*/
m_lambdaSpecies.resize(m_nsp);
m_lambdaTempDep_Ns.resize(m_nsp);
//for each species, assign viscosity model and coefficients
//for each species, assign thermal conductivity model
for (k = 0; k < m_nsp; k++) {
Cantera::LiquidTransportData &ltd = tr.LTData[k];
m_lambdaTempDep_Ns[k] = ltd.thermalCond;
@ -222,11 +219,10 @@ namespace Cantera {
*/
m_hydrodynamic_radius.resize(m_nsp);
m_radiusTempDep_Ns.resize(m_nsp);
//for each species, assign viscosity model and coefficients
//for each species, assign model for hydrodynamic radius
for (k = 0; k < m_nsp; k++) {
Cantera::LiquidTransportData &ltd = tr.LTData[k];
m_radiusTempDep_Ns[k] = ltd.hydroradius;
m_radiusTempDep_Ns[k] = ltd.hydroRadius;
}
/*
@ -236,9 +232,7 @@ namespace Cantera {
* needed for the current model. This section may, therefore,
* be extraneous.
*/
// m_viscSpecies.resize(m_nsp);
m_diffTempDep_Ns.resize(m_nsp);
//for each species, assign viscosity model and coefficients
for (k = 0; k < m_nsp; k++) {
Cantera::LiquidTransportData &ltd = tr.LTData[k];
@ -258,49 +252,21 @@ namespace Cantera {
/*
* Here we get interaction parameters from LiquidTransportParams
* that were filled in TransportFactory::getLiquidInteractionsTransportData
* Interaction models are provided here for viscosity, thermal conductivity,
* species diffusivity and hydrodynamics radius (perhaps not needed in the
* present class).
*/
/*
* Viscosity mixing rules
*/
m_viscMixModel = tr.model_viscosity;
m_visc_Eij.resize(m_nsp,m_nsp);
m_visc_Sij.resize(m_nsp,m_nsp);
m_visc_Eij = tr.visc_Eij;
m_visc_Sij = tr.visc_Sij;
/*
* Thermal conductivity mixing rules
*/
m_lambdaMixModel = tr.model_thermalCond;
m_lambda_Aij.resize(m_nsp,m_nsp);
m_lambda_Aij = tr.thermalCond_Aij;
/*
* Species Diffusivity binary diffusion coefficients
* for Stefan Maxwell equation or "mixing rules"
*/
m_diffMixModel = tr.model_speciesDiffusivity;
m_diff_Dij.resize(m_nsp,m_nsp);
m_diff_Dij = tr.diff_Dij;
/*
* Hydrodynamic radius mixing model rules
*/
m_radiusMixModel = tr.model_hydroradius;
m_radius_Aij.resize(m_nsp,m_nsp);
m_radius_Aij = tr.radius_Aij;
m_viscMixModel = tr.viscosity;
m_lambdaMixModel = tr.thermalCond;
m_radiusMixModel = tr.hydroRadius;
m_diffMixModel = tr.speciesDiffusivity;
m_bdiff.resize(m_nsp,m_nsp);
//Don't really need to update this here.
//It is updated in updateDiff_T()
m_bdiff = m_diffMixModel->getMatrixTransProp();
m_mode = tr.mode_;
m_viscSpecies.resize(m_nsp);
m_logViscSpecies.resize(m_nsp);
m_lambdaSpecies.resize(m_nsp);
m_bdiff.resize(m_nsp, m_nsp);
m_DiffCoeff_StefMax.resize(m_nsp, m_nsp);
m_molefracs.resize(m_nsp);
m_molefracs_tran.resize(m_nsp);
m_concentrations.resize(m_nsp);
@ -370,35 +336,9 @@ namespace Cantera {
updateViscosities_C();
}
/* We still need to implement interaction parameters */
/* This constant viscosity model has no input */
////// LiquidTranInteraction method
m_viscmix = m_viscMixModel->getMixTransProp( m_viscTempDep_Ns );
if (m_viscMixModel == LTI_MODEL_NOTSET) {
err("A viscosity mixing model must be implemented for LiquidTransport.");
//return m_viscmix;
} else if (m_viscMixModel == LTI_MODEL_MOLEFRACS) {
m_viscmix = dot_product(m_viscSpecies, m_molefracs) ;
for ( int i = 0; i < m_nsp; i++ )
for ( int j = 0; j < i; j++ )
m_viscmix += m_molefracs[i] * m_molefracs[j] * m_visc_Sij(i,j) ;
} else if (m_viscMixModel == LTI_MODEL_LOG_MOLEFRACS) {
// log_visc_mix = sum_i (X_i log_visc_i) + sum_i sum_j X_i X_j G_ij
double interaction = dot_product(m_logViscSpecies, m_molefracs);
for ( int i = 0; i < m_nsp; i++ )
for ( int j = 0; j < i; j++ )
interaction += m_molefracs[i] * m_molefracs[j]
* ( m_visc_Sij(i,j) + m_visc_Eij(i,j) / m_temp );
m_viscmix = exp( interaction );
} else {
err("Unknown viscosity model in LiquidTransport::viscosity().");
}
return m_viscmix;
}
@ -917,22 +857,7 @@ namespace Cantera {
*/
void LiquidTransport::updateDiff_T() {
double *viscSpec = new double(m_nsp);
double *radiusSpec = new double(m_nsp);
getSpeciesViscosities( viscSpec );
getSpeciesHydrodynamicRadius( radiusSpec );
int i,j;
for (i = 0; i < m_nsp; i++)
for (j = 0; j < m_nsp; j++) {
m_DiffCoeff_StefMax(i,j) = m_bdiff(i,j) = GasConstant * m_temp
/ ( 6.0 * Pi * radiusSpec[i] * viscSpec[j] ) ;
cout << "unused D_ij = " << m_bdiff(i,j) << " for "
<< m_thermo->speciesName(i) << ", "
<< m_thermo->speciesName(j) << endl;
}
delete radiusSpec;
delete viscSpec;
m_bdiff = m_diffMixModel->getMatrixTransProp();
m_diff_temp_ok = true;
m_diff_mix_ok = false;
}
@ -963,7 +888,6 @@ namespace Cantera {
for (k = 0; k < m_nsp; k++) {
m_viscSpecies[k] = m_viscTempDep_Ns[k]->getSpeciesTransProp() ;
m_logViscSpecies[k] = log( m_viscSpecies[k] );
}
m_visc_temp_ok = true;
m_visc_mix_ok = false;
@ -1084,10 +1008,10 @@ namespace Cantera {
m_A(i,i) = 0.0;
for (j = 0; j < m_nsp; j++){
if (j != i) {
if ( !( m_diff_Dij(i,j) > 0.0 ) )
if ( !( m_bdiff(i,j) > 0.0 ) )
throw CanteraError("LiquidTransport::stefan_maxwell_solve",
"m_diff_Dij has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_diff_Dij(i,j);
"m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_bdiff(i,j);
m_A(i,i) += tmp;
m_A(i,j) = - tmp;
}
@ -1110,10 +1034,10 @@ namespace Cantera {
m_A(i,i) = 0.0;
for (j = 0; j < m_nsp; j++) {
if (j != i) {
if ( !( m_diff_Dij(i,j) > 0.0 ) )
if ( !( m_bdiff(i,j) > 0.0 ) )
throw CanteraError("LiquidTransport::stefan_maxwell_solve",
"m_diff_Dij has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_diff_Dij(i,j);
"m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_bdiff(i,j);
m_A(i,i) += tmp;
m_A(i,j) = - tmp;
}
@ -1140,10 +1064,10 @@ namespace Cantera {
m_A(i,i) = 0.0;
for (j = 0; j < m_nsp; j++) {
if (j != i) {
if ( !( m_diff_Dij(i,j) > 0.0 ) )
if ( !( m_bdiff(i,j) > 0.0 ) )
throw CanteraError("LiquidTransport::stefan_maxwell_solve",
"m_diff_Dij has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_diff_Dij(i,j);
"m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_bdiff(i,j);
m_A(i,i) += tmp;
m_A(i,j) = - tmp;
}

44
Cantera/src/transport/LiquidTransport.h
View file

@ -539,21 +539,7 @@ namespace Cantera {
* 3 - Mass fraction weighting of species viscosities
* 4 - Mole fraction weighting of logarithms of species viscosities
*/
LiquidTranMixingModel m_viscMixModel;
//! Molecular interaction energies associated with viscosity
/**
* These multiply the viscosity according to
* \f[ exp( \sum_{i} \sum_{j} X_i X_j E_{i,j} / T \f].
*/
DenseMatrix m_visc_Eij;
//! Molecular interaction entropies associated with viscosity
/**
* These multiply the viscosity according to
* \f[ exp( \sum_{i} \sum{j} X_i X_j S_{i,j} \f].
*/
DenseMatrix m_visc_Sij;
LiquidTranInteraction *m_viscMixModel;
//! Thermal conductivity temperature dependence type
/*!
@ -570,16 +556,9 @@ namespace Cantera {
* 2 - Mole fraction weighting of species viscosities
* 3 - Mass fraction weighting of species viscosities
*/
LiquidTranMixingModel m_lambdaMixModel;
//! Molecular interaction associated with thermal conductivity
/**
* These multiply the viscosity according to
* \f[ exp( \sum_{i} \sum{j} X_i X_j S_{i,j} \f].
*/
DenseMatrix m_lambda_Aij;
//! Diffusion coefficient temperature dependence type
LiquidTranInteraction *m_lambdaMixModel;
//! Diffusion coefficient temperature dependence type
/*!
* Types of temperature dependencies:
* 0 - Independent of temperature (only one implemented so far)
@ -593,7 +572,7 @@ namespace Cantera {
* Types of mixing models supported:
* 5 - Pairwise interactions -- Setfan-Maxwell diffusion coefficients
*/
LiquidTranMixingModel m_diffMixModel;
LiquidTranInteraction *m_diffMixModel;
//! Setfan-Maxwell diffusion coefficients
DenseMatrix m_diff_Dij;
@ -618,10 +597,7 @@ namespace Cantera {
* Types of mixing models supported:
* 0 - No mixing model allowed
*/
LiquidTranMixingModel m_radiusMixModel;
//! Hydrodynamic radius mixing model interaction parameters
DenseMatrix m_radius_Aij;
LiquidTranInteraction *m_radiusMixModel;
//! Polynomial coefficients of the binary diffusion coefficients
@ -745,7 +721,6 @@ namespace Cantera {
* controlling update boolean -> m_visc_temp_ok
*/
vector_fp m_viscSpecies;
vector_fp m_logViscSpecies;
//! Internal value of the species individual thermal conductivities
/*!
@ -828,13 +803,6 @@ namespace Cantera {
vector_fp m_actCoeff;
//! Stefan-Maxwell Diffusion Coefficients at T, P and C
/*!
* These diffusion coefficients are considered to be
* a function of Temperature, Pressure, and Concentration.
*/
DenseMatrix m_DiffCoeff_StefMax;
//! RHS to the stefan-maxwell equation
DenseMatrix m_B;