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Changed storage of stefan maxwell coefficients from Dij to 1/Dij...to allow for negative and zero values of the friction between species.

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Corrected some memory issues (LTP.cpp was creating null pointers for ionConductivity that were being used in LT.cpp)
This commit is contained in:
Christopher Lueth 2010-03-04 18:02:58 +00:00
parent 1bcec0aac7
commit 01f915d01a
2 changed files with 37 additions and 33 deletions
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48
Cantera/src/transport/LiquidTransport.cpp
View file

@ -802,11 +802,15 @@ namespace Cantera {
// from the polynomial fits
if (!m_diff_temp_ok) updateDiff_T();
for (i = 0; i < m_nsp; i++)
for (j = 0; j < m_nsp; j++) {
d[ld*j + i] = m_bdiff(i,j);
for (i = 0; i < m_nsp; i++) {
for (j = 0; j < m_nsp; j++){
//if (!( ( m_bdiff(i,j) > 0.0 ) | ( m_bdiff(i,j) < 0.0 ))){
// throw CanteraError("LiquidTransport::getBinaryDiffCoeffs ",
// "m_bdiff has zero entry in non-diagonal.");}
d[ld*j + i] = 1.0 / m_bdiff(i,j);
}
}
}
@ -1759,10 +1763,10 @@ namespace Cantera {
m_A(i,i) = 0.0;
for (j = 0; j < m_nsp; j++){
if (j != i) {
if ( !( m_bdiff(i,j) > 0.0 ) )
throw CanteraError("LiquidTransport::stefan_maxwell_solve",
"m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_bdiff(i,j);
//if ( !( m_bdiff(i,j) > 0.0 ) )
//throw CanteraError("LiquidTransport::stefan_maxwell_solve",
// "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;
}
@ -1773,12 +1777,12 @@ namespace Cantera {
solve(m_A, m_B);
/*
condSum2 = m_chargeSpecies[1]*m_chargeSpecies[1]*m_molefracs_tran[1]/m_bdiff(2,3) +
m_chargeSpecies[2]*m_chargeSpecies[2]*m_molefracs_tran[2]/m_bdiff(1,3) +
m_chargeSpecies[3]*m_chargeSpecies[3]*m_molefracs_tran[3]/m_bdiff(1,2);
condSum1 = m_molefracs_tran[1]/m_bdiff(1,2)/m_bdiff(1,3) +
m_molefracs_tran[2]/m_bdiff(2,3)/m_bdiff(1,2) +
m_molefracs_tran[3]/m_bdiff(1,3)/m_bdiff(2,3);
condSum2 = m_chargeSpecies[1]*m_chargeSpecies[1]*m_molefracs_tran[1]*m_bdiff(2,3) +
m_chargeSpecies[2]*m_chargeSpecies[2]*m_molefracs_tran[2]*m_bdiff(1,3) +
m_chargeSpecies[3]*m_chargeSpecies[3]*m_molefracs_tran[3]*m_bdiff(1,2);
condSum1 = m_molefracs_tran[1]*m_bdiff(1,2)*m_bdiff(1,3) +
m_molefracs_tran[2]*m_bdiff(2,3)*m_bdiff(1,2) +
m_molefracs_tran[3]*m_bdiff(1,3)*m_bdiff(2,3);
condSum2 = condSum2/condSum1*Faraday*Faraday/GasConstant/T/vol;
*/
@ -1820,10 +1824,10 @@ namespace Cantera {
m_A(i,i) = 0.0;
for (j = 0; j < m_nsp; j++) {
if (j != i) {
if ( !( m_bdiff(i,j) > 0.0 ) )
throw CanteraError("LiquidTransport::stefan_maxwell_solve",
"m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_bdiff(i,j);
//if ( !( m_bdiff(i,j) > 0.0 ) )
//throw CanteraError("LiquidTransport::stefan_maxwell_solve",
// "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;
}
@ -1862,10 +1866,10 @@ namespace Cantera {
m_A(i,i) = 0.0;
for (j = 0; j < m_nsp; j++) {
if (j != i) {
if ( !( m_bdiff(i,j) > 0.0 ) )
throw CanteraError("LiquidTransport::stefan_maxwell_solve",
"m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] / m_bdiff(i,j);
//if ( !( m_bdiff(i,j) > 0.0 ) )
//throw CanteraError("LiquidTransport::stefan_maxwell_solve",
// "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;
}

22
Cantera/src/transport/LiquidTransportParams.cpp
View file

@ -602,11 +602,11 @@ namespace Cantera {
mat.resize( nsp, nsp, 0.0 );
for ( int i = 0; i < nsp; i++ )
for ( int j = 0; j < i; j++ )
mat(i,j) = mat(j,i) = m_Dij(i,j) * exp( - m_Eij(i,j) / temp );
mat(i,j) = mat(j,i) = exp( m_Eij(i,j) / temp ) / m_Dij(i,j);
for ( int i = 0; i < nsp; i++ )
if ( mat(i,i) == 0.0 && m_diagonals[i] )
mat(i,i) = m_diagonals[i]->getSpeciesTransProp() ;
mat(i,i) = 1.0 / m_diagonals[i]->getSpeciesTransProp() ;
}
@ -617,7 +617,7 @@ namespace Cantera {
m_ionCondMix = 0;
m_ionCondMixModel = trParam.ionConductivity;
trParam.ionConductivity = 0;
//trParam.ionConductivity = 0;
m_ionCondSpecies.resize(nsp,0);
m_mobRatMix.resize(nsp,nsp,0.0);
m_mobRatMixModel.resize(nBinInt);
@ -630,13 +630,13 @@ namespace Cantera {
for ( int k = 0; k < nBinInt; k++ ) {
m_mobRatMixModel[k] = trParam.mobilityRatio[k];
trParam.mobilityRatio[k] = 0;
//trParam.mobilityRatio[k] = 0;
m_mobRatSpecies[k].resize(nsp,0);
m_mobRatIndex[k] = trParam.mobRatIndex[k];
}
for ( int k = 0; k < nsp; k++ ) {
m_selfDiffMixModel[k] = trParam.selfDiffusion[k];
trParam.selfDiffusion[k] = 0;
//trParam.selfDiffusion[k] = 0;
m_selfDiffSpecies[k].resize(nsp,0);
m_selfDiffIndex[k] = trParam.selfDiffIndex[k];
}
@ -644,14 +644,14 @@ namespace Cantera {
for (int k = 0; k < nsp; k++) {
Cantera::LiquidTransportData &ltd = trParam.LTData[k];
m_ionCondSpecies[k] = ltd.ionConductivity;
ltd.ionConductivity = 0;
//ltd.ionConductivity = 0;
for ( int j = 0; j < nBinInt; j++ ){
m_mobRatSpecies[j][k] = ltd.mobilityRatio[j];
ltd.mobilityRatio[j] = 0;
//ltd.mobilityRatio[j] = 0;
}
for ( int j = 0; j < nsp; j++ ){
m_selfDiffSpecies[j][k] = ltd.selfDiffusion[j];
ltd.selfDiffusion[j] = 0;
//ltd.selfDiffusion[j] = 0;
}
}
}
@ -805,13 +805,14 @@ namespace Cantera {
mat(cation[0],anion[0]) = mat(anion[0],cation[0]) = (1+vP/vM)*(-eps*xB*(1-eps*xA)*inv_vP_vM_MutualDiff)-zP*zM*Faraday*Faraday/GasConstant/temp/kappa/vol;
mat(cation[1],anion[0]) = mat(anion[0],cation[1]) = (1+vP/vM)*(eps*xA*(1+eps*xB)*inv_vP_vM_MutualDiff)-zP*zM*Faraday*Faraday/GasConstant/temp/kappa/vol;
/*
for ( i = 0; i < nsp; i++ ) {
for ( j = 0; j < nsp; j++ ) {
mat(i,j) = 1.0/mat(i,j);
//cout << "D" << i << j << " = " << mat(i,j) << endl;
}
}
*/
}
@ -871,8 +872,7 @@ mat(cation[1],anion[0]) = mat(anion[0],cation[1]) = (1+vP/vM)*(eps*xA*(1+eps*xB)
mat.resize(nsp,nsp, 0.0);
for (int i = 0; i < nsp; i++)
for (int j = 0; j < nsp; j++) {
mat(i,j) = GasConstant * temp
/ ( 6.0 * Pi * radiusSpec[i] * viscSpec[j] ) ;
mat(i,j) = ( 6.0 * Pi * radiusSpec[i] * viscSpec[j] ) / GasConstant / temp;
}
delete radiusSpec;
delete viscSpec;