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Incremental update of stefan-maxwell routine.

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This commit is contained in:
Harry Moffat 2009-02-18 22:58:02 +00:00
parent ec0276ab64
commit f05b4f51e9
2 changed files with 34 additions and 34 deletions
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66
Cantera/src/transport/LiquidTransport.cpp
View file

@ -775,7 +775,7 @@ namespace Cantera {
void LiquidTransport::stefan_maxwell_solve() {
int i, j, a;
int VIM = 2;
int VIM = m_nDim;
m_B.resize(m_nsp, VIM);
//! grab a local copy of the molecular weights
const vector_fp& M = m_thermo->molecularWeights();
@ -834,7 +834,6 @@ namespace Cantera {
}
}
/*
* Just for Note, m_A(i,j) refers to the ith row and jth column.
* They are still fortran ordered, so that i varies fastest.
@ -843,14 +842,15 @@ namespace Cantera {
case 1: /* 1-D approximation */
m_B(0,0) = 0.0;
for (j = 0; j < m_nsp; j++) {
m_A(0,j) = 1.0;
m_A(0,j) = M[j] * m_concentrations[j];
}
for (i = 1; i < m_nsp; i++){
m_B(i,0) = m_concentrations[i] * m_ck_Grad_mu[i] / (GasConstant * T);
m_B(i,0) = m_ck_Grad_mu[i] / (GasConstant * T);
for (j = 0; j < m_nsp; j++){
if (j != i) {
m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j));
m_A(i,i) -= m_molefracs[j] / ( M[i] * m_DiffCoeff_StefMax(i,j));
m_A(i,j) = m_concentrations[i] * m_concentrations[j]/
(concTot_ * m_DiffCoeff_StefMax(i,j));
m_A(j,i) = -m_A(i,j);
}
else if (j == i) {
m_A(i,i) = 0.0;
@ -859,25 +859,24 @@ namespace Cantera {
}
//! invert and solve the system Ax = b. Answer is in m_B
solve(m_A, m_B.ptrColumn(0));
m_flux = m_B;
solve(m_A, m_B);
break;
case 2: /* 2-D approximation */
m_B(0,0) = 0.0;
m_B(0,1) = 0.0;
for (j = 0; j < m_nsp; j++) {
m_A(0,j) = 1.0;
m_A(0,j) = M[j] * m_concentrations[j];
}
for (i = 1; i < m_nsp; i++){
m_B(i,0) = m_concentrations[i] * m_ck_Grad_mu[i] / (GasConstant * T);
m_B(i,1) = m_concentrations[i] * m_ck_Grad_mu[m_nsp + i] / (GasConstant * T);
m_B(i,0) = m_ck_Grad_mu[i] / (GasConstant * T);
m_B(i,1) = m_ck_Grad_mu[m_nsp + i] / (GasConstant * T);
for (j = 0; j < m_nsp; j++){
if (j != i) {
m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j));
m_A(i,i) -= m_molefracs[j] / ( M[i] * m_DiffCoeff_StefMax(i,j));
m_A(i,j) = m_concentrations[i] * m_concentrations[j]/
(concTot_ * m_DiffCoeff_StefMax(i,j));
m_A(j,i) = -m_A(i,j);
}
else if (j == i) {
m_A(i,i) = 0.0;
@ -886,11 +885,9 @@ namespace Cantera {
}
//! invert and solve the system Ax = b. Answer is in m_B
//solve(m_A, m_B);
m_flux = m_B;
solve(m_A, m_B);
break;
case 3: /* 3-D approximation */
@ -898,16 +895,18 @@ namespace Cantera {
m_B(0,1) = 0.0;
m_B(0,2) = 0.0;
for (j = 0; j < m_nsp; j++) {
m_A(0,j) = 1.0;
m_A(0,j) = M[j] * m_concentrations[j];
}
for (i = 1; i < m_nsp; i++){
m_B(i,0) = m_concentrations[i] * m_ck_Grad_mu[i] / (GasConstant * T);
m_B(i,1) = m_concentrations[i] * m_ck_Grad_mu[m_nsp + i] / (GasConstant * T);
m_B(i,2) = m_concentrations[i] * m_ck_Grad_mu[2*m_nsp + i] / (GasConstant * T);
m_B(i,0) = m_ck_Grad_mu[i] / (GasConstant * T);
m_B(i,1) = m_ck_Grad_mu[m_nsp + i] / (GasConstant * T);
m_B(i,2) = m_ck_Grad_mu[2*m_nsp + i] / (GasConstant * T);
for (j = 0; j < m_nsp; j++){
if (j != i) {
m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j));
m_A(i,i) -= m_molefracs[j] / ( M[i] * m_DiffCoeff_StefMax(i,j));
m_A(i,j) = m_concentrations[i] * m_concentrations[j]/
(concTot_ * m_DiffCoeff_StefMax(i,j));
m_A(j,i) = -m_A(i,j);
}
else if (j == i) {
m_A(i,i) = 0.0;
@ -916,11 +915,8 @@ namespace Cantera {
}
//! invert and solve the system Ax = b. Answer is in m_B
//solve(m_A, m_B);
m_flux = m_B;
solve(m_A, m_B);
break;
default:
printf("uninmplemetnd\n");
@ -928,6 +924,10 @@ namespace Cantera {
break;
}
for (a = 0; a < VIM; a++) {
for (j = 0; j < m_nsp; j++) {
m_flux(j,a) = M[j] * m_concentrations[j] * m_B(j,a);
}
}
}
}

2
Cantera/src/transport/LiquidTransport.h
View file

@ -556,7 +556,7 @@ namespace Cantera {
DenseMatrix m_wratkj1;
//! RHS to the stefan-maxwell equation
Array2D m_B;
DenseMatrix m_B;
//! Matrix for the stefan maxwell equation.
DenseMatrix m_A;