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fix diffusion calculation error

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This commit is contained in:
ekinaci
2017-09-21 13:56:06 +02:00
parent b7562b76c6
commit 2079017fc6
1 changed files with 16 additions and 30 deletions
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46
src/lagrangian/cfdemParticle/subModels/chemistryModel/diffusionCoefficients/diffusionCoefficients.C
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@ -173,12 +173,10 @@ void diffusionCoefficient::execute()
scalar Pfluid(0);
scalar molarConcfluid(0);
scalar Texp(0);
List<scalar> dBinarytot_;
dBinarytot_.setSize(diffusantGasNames_.size());
List<scalar> molecularDiffusion_;
molecularDiffusion_.setSize(diffusantGasNames_.size());
List<scalar> Xstag_tot_;
Xstag_tot_.setSize(diffusantGasNames_.size());
List<scalar> MixtureBinaryDiffusion_;
MixtureBinaryDiffusion_.setSize(diffusantGasNames_.size());
List<scalar> TotalFraction_;
TotalFraction_.setSize(diffusantGasNames_.size());
double **dBinary_ = new double*[diffusantGasNames_.size()];
double **molNum_ = new double*[diffusantGasNames_.size()];
@ -220,7 +218,7 @@ void diffusionCoefficient::execute()
}
}
Texp = pow(Tfluid,1.75);
Texp = pow(Tfluid,1.75);
for (int i=0; i<diffusantGasNames_.size();i++)
{
@ -228,9 +226,8 @@ void diffusionCoefficient::execute()
molNum_[i] = new double [speciesNames_.size()];
volDiff_[i] = new double [speciesNames_.size()];
dBinarytot_[i] = 0.0;
molecularDiffusion_[i] = 0.0;
Xstag_tot_[i] = 0.0;
MixtureBinaryDiffusion_[i] = 0.0;
TotalFraction_[i] = 0.0;
for (int j=0; j < speciesNames_.size();j++)
{
// get molecular diffusion coefficients if diffusant gas and reactant gas are not equal
@ -256,33 +253,22 @@ void diffusionCoefficient::execute()
Info << "Molecular diffusion for species " << diffusantGasNames_[i] << " in "
<< speciesNames_[j] << " is : " << dBinary_[i][j] << nl << endl;
// sum of all binary diffusion coefficients except i = j
dBinarytot_[i] += dBinary_[i][j];
Info << "Sum of binary mol. diffusion coefficients for diffusing gas " << diffusantGasNames_[i]
<< " : " << dBinarytot_[i] << nl << endl;
Info << "Molar fraction of species " << speciesNames_[j] << " : " << Xfluid_[j] << nl << endl;
Info << "What is value of xstag? " << Xstag_tot_[i] << nl << endl;
// sum of all molar fractions except the diffusant gas
Xstag_tot_[i] += Xfluid_[j];
Info << "Sum of stagnant gases molar fractions according to diffusing gas " << diffusantGasNames_[i]
<< " : " << Xstag_tot_[i] << nl << endl;
if (Xfluid_[j] != 0.)
{
// sum of all stagnant gases to sum of binary diffusion
TotalFraction_[i] += Xfluid_[j]/dBinary_[i][j];
// dCoeff -- diffusion component of diffusant gas
if (Xstag_tot_[i] == 0.0) //(Xstag_tot_[i] == 0. || (1-Xfluid_[i]) == 0.)
{
molecularDiffusion_[i] = 0.0;
} else
{
molecularDiffusion_[i] = (1-Xfluid_[i])*dBinarytot_[i]/Xstag_tot_[i];
// dCoeff -- diffusion component of diffusant gas
MixtureBinaryDiffusion_[i] = (1.0-Xfluid_[i])/TotalFraction_[i];
}
Info << "Multicomp. mix diffusion for species " << diffusantGasNames_[i]
<< " is: " << molecularDiffusion_[i] << nl << endl;
<< " is: " << MixtureBinaryDiffusion_[i] << nl << endl;
// pass on dCoeff values to array
diffusionCoefficients_[i][index][0]= molecularDiffusion_[i];
diffusionCoefficients_[i][index][0]= MixtureBinaryDiffusion_[i];
}else
{
@ -300,7 +286,7 @@ void diffusionCoefficient::execute()
{
for(int i =0; i<diffusantGasNames_.size();i++)
{
Info << "effective diffusionCoefficient of species " << diffusantGasNames_[i] << " = " << diffusionCoefficients_[i][index][0] << endl;
Info << "diffusionCoefficient of species " << diffusantGasNames_[i] << " = " << diffusionCoefficients_[i][index][0] << endl;
}
}
}