Worked on documenting using doxygen.
This commit is contained in:
Harry Moffat
parent
cb163c521f
commit
a20321e5c9
2 changed files with 199 additions and 187 deletions
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@ -25,229 +25,231 @@
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namespace Cantera {
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// #define CHEMKIN_COMPATIBILITY_MODE
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// #define CHEMKIN_COMPATIBILITY_MODE
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const doublereal Min_C_Internal = 0.001;
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//! Constant to compare dimensionless heat capacities against zero
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const doublereal Min_C_Internal = 0.001;
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bool MultiTransport::hasInternalModes(int j) {
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bool MultiTransport::hasInternalModes(int j) {
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#ifdef CHEMKIN_COMPATIBILITY_MODE
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return (m_crot[j] > Min_C_Internal);
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return (m_crot[j] > Min_C_Internal);
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#else
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return (m_cinternal[j] > Min_C_Internal);
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return (m_cinternal[j] > Min_C_Internal);
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#endif
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}
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/**
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* Evaluate the upper-left block of the L matrix.
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*/
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void MultiTransport::eval_L0000(const doublereal* x) {
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doublereal prefactor = 16.0*m_temp/25.0;
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doublereal sum;
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int i, j, k;
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for (i = 0; i < m_nsp; i++) {
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// subtract-off the k=i term to account for the first delta
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// function in Eq. (12.121)
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sum = -x[i]/m_bdiff(i,i);
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for (k = 0; k < m_nsp; k++) sum += x[k]/m_bdiff(i,k);
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sum /= m_mw[i];
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for (j = 0; j != m_nsp; ++j) {
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m_Lmatrix(i,j) = prefactor * x[j]
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* ( m_mw[j] * sum + x[i]/m_bdiff(i,j) );
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}
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// diagonal term is zero
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m_Lmatrix(i,i) = 0.0;
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}
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}
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/**
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* Evaluate the upper-left block of the L matrix.
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*/
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void MultiTransport::eval_L0000(const doublereal* x) {
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////////////////////////////////////////////////////////////////////////////
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doublereal prefactor = 16.0*m_temp/25.0;
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doublereal sum;
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int i, j, k;
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for (i = 0; i < m_nsp; i++)
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{
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// subtract-off the k=i term to account for the first delta
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// function in Eq. (12.121)
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sum = -x[i]/m_bdiff(i,i);
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for (k = 0; k < m_nsp; k++) sum += x[k]/m_bdiff(i,k);
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void MultiTransport::eval_L0010(const doublereal* x) {
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sum /= m_mw[i];
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for (j = 0; j != m_nsp; ++j) {
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m_Lmatrix(i,j) = prefactor * x[j]
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* ( m_mw[j] * sum + x[i]/m_bdiff(i,j) );
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}
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// diagonal term is zero
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m_Lmatrix(i,i) = 0.0;
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}
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doublereal prefactor = 1.6*m_temp;
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doublereal sum, wj, xj;
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int i, j;
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for (j = 0; j < m_nsp; j++) {
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//constant = prefactor * x[j];
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xj = x[j];
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wj = m_mw[j];
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sum = 0.0;
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for (i = 0; i < m_nsp; i++) {
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m_Lmatrix(i,j + m_nsp) = - prefactor * x[i] * xj * m_mw[i] *
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(1.2 * m_cstar(j,i) - 1.0) /
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( (wj + m_mw[i]) * m_bdiff(j,i) );
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// the next term is independent of "j";
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// need to do it for the "j,j" term
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sum -= m_Lmatrix(i,j+m_nsp);
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}
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m_Lmatrix(j,j+m_nsp) += sum;
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}
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}
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////////////////////////////////////////////////////////////////////////////
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L0010(const doublereal* x) {
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doublereal prefactor = 1.6*m_temp;
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doublereal sum, wj, xj;
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int i, j;
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for (j = 0; j < m_nsp; j++) {
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//constant = prefactor * x[j];
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xj = x[j];
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wj = m_mw[j];
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sum = 0.0;
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for (i = 0; i < m_nsp; i++) {
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m_Lmatrix(i,j + m_nsp) = - prefactor * x[i] * xj * m_mw[i] *
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(1.2 * m_cstar(j,i) - 1.0) /
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( (wj + m_mw[i]) * m_bdiff(j,i) );
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// the next term is independent of "j";
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// need to do it for the "j,j" term
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sum -= m_Lmatrix(i,j+m_nsp);
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}
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m_Lmatrix(j,j+m_nsp) += sum;
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}
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void MultiTransport::eval_L1000() {
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int i, j;
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for (j = 0; j < m_nsp; j++) {
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for (i = 0; i < m_nsp; i++) {
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m_Lmatrix(i+m_nsp,j) = m_Lmatrix(j,i+m_nsp);
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}
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}
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}
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//////////////////////////////////////////////////////////////////////
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L1010(const doublereal* x) {
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void MultiTransport::eval_L1000() {
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int i, j;
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for (j = 0; j < m_nsp; j++)
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for (i = 0; i < m_nsp; i++)
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m_Lmatrix(i+m_nsp,j) = m_Lmatrix(j,i+m_nsp);
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}
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const doublereal fiveover3pi = 5.0/(3.0*Pi);
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doublereal prefactor = (16.0*m_temp)/25.0;
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int i, j;
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doublereal constant1, wjsq, constant2, constant3, constant4,
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fourmj, threemjsq, sum, sumwij;;
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doublereal term1, term2;
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//////////////////////////////////////////////////////////////////////
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for (j = 0; j < m_nsp; j++) {
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void MultiTransport::eval_L1010(const doublereal* x) {
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// get constant terms that depend on just species "j"
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const doublereal fiveover3pi = 5.0/(3.0*Pi);
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doublereal prefactor = (16.0*m_temp)/25.0;
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constant1 = prefactor*x[j];
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wjsq = m_mw[j]*m_mw[j];
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constant2 = 13.75*wjsq;
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constant3 = m_crot[j]/m_rotrelax[j];
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constant4 = 7.5*wjsq;
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fourmj = 4.0*m_mw[j];
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threemjsq = 3.0*m_mw[j]*m_mw[j];
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sum = 0.0;
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for (i = 0; i < m_nsp; i++) {
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int i, j;
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doublereal constant1, wjsq, constant2, constant3, constant4,
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fourmj, threemjsq, sum, sumwij;;
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doublereal term1, term2;
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sumwij = m_mw[i] + m_mw[j];
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term1 = m_bdiff(i,j) * sumwij*sumwij;
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term2 = fourmj*m_astar(i,j)*(1.0 + fiveover3pi*
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(constant3 +
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(m_crot[i]/m_rotrelax[i]))); // see Eq. (12.125)
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for (j = 0; j < m_nsp; j++) {
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m_Lmatrix(i+m_nsp,j+m_nsp) = constant1*x[i]*m_mw[i] /(m_mw[j]*term1) *
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(constant2 - threemjsq*m_bstar(i,j)
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- term2*m_mw[j]);
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// get constant terms that depend on just species "j"
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constant1 = prefactor*x[j];
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wjsq = m_mw[j]*m_mw[j];
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constant2 = 13.75*wjsq;
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constant3 = m_crot[j]/m_rotrelax[j];
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constant4 = 7.5*wjsq;
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fourmj = 4.0*m_mw[j];
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threemjsq = 3.0*m_mw[j]*m_mw[j];
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sum = 0.0;
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for (i = 0; i < m_nsp; i++) {
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sumwij = m_mw[i] + m_mw[j];
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term1 = m_bdiff(i,j) * sumwij*sumwij;
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term2 = fourmj*m_astar(i,j)*(1.0 + fiveover3pi*
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(constant3 +
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(m_crot[i]/m_rotrelax[i]))); // see Eq. (12.125)
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m_Lmatrix(i+m_nsp,j+m_nsp) = constant1*x[i]*m_mw[i] /(m_mw[j]*term1) *
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(constant2 - threemjsq*m_bstar(i,j)
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- term2*m_mw[j]);
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sum += x[i] /(term1) *
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(constant4 + m_mw[i]*m_mw[i]*
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(6.25 - 3.0*m_bstar(i,j)) + term2*m_mw[i]);
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}
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sum += x[i] /(term1) *
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(constant4 + m_mw[i]*m_mw[i]*
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(6.25 - 3.0*m_bstar(i,j)) + term2*m_mw[i]);
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}
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m_Lmatrix(j+m_nsp,j+m_nsp) -= sum*constant1;
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}
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m_Lmatrix(j+m_nsp,j+m_nsp) -= sum*constant1;
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}
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}
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//////////////////////////////////////////////////////////////////////////////////
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//////////////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L1001(const doublereal* x) {
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void MultiTransport::eval_L1001(const doublereal* x) {
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doublereal prefactor = 32.00*m_temp/(5.00*Pi);
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int i,j;
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doublereal constant, sum;
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int n2 = 2*m_nsp;
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int npoly = 0;
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for (j = 0; j < m_nsp; j++) {
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// collect terms that depend only on "j"
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if (hasInternalModes(j)) {
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constant = prefactor*m_mw[j]*x[j]*m_crot[j]/(m_cinternal[j]*m_rotrelax[j]);
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sum = 0.0;
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for (i = 0; i < m_nsp; i++) {
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// see Eq. (12.127)
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m_Lmatrix(i+m_nsp,j+n2) = constant * m_astar(j,i) * x[i] /
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( (m_mw[j] + m_mw[i] ) * m_bdiff(j,i));
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sum += m_Lmatrix(i+m_nsp,j+n2);
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}
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npoly++;
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m_Lmatrix(j+m_nsp,j+n2) += sum;
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}
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else {
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for (i = 0; i < m_nsp; i++) m_Lmatrix(i+m_nsp,j+n2) = 0.0;
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}
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}
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doublereal prefactor = 32.00*m_temp/(5.00*Pi);
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int i,j;
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doublereal constant, sum;
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int n2 = 2*m_nsp;
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int npoly = 0;
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for (j = 0; j < m_nsp; j++) {
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// collect terms that depend only on "j"
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if (hasInternalModes(j)) {
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constant = prefactor*m_mw[j]*x[j]*m_crot[j]/(m_cinternal[j]*m_rotrelax[j]);
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sum = 0.0;
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for (i = 0; i < m_nsp; i++) {
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// see Eq. (12.127)
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m_Lmatrix(i+m_nsp,j+n2) = constant * m_astar(j,i) * x[i] /
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( (m_mw[j] + m_mw[i] ) * m_bdiff(j,i));
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sum += m_Lmatrix(i+m_nsp,j+n2);
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}
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npoly++;
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m_Lmatrix(j+m_nsp,j+n2) += sum;
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}
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else {
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for (i = 0; i < m_nsp; i++) m_Lmatrix(i+m_nsp,j+n2) = 0.0;
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}
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}
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}
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////////////////////////////////////////////////////////////////////////
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L0001() {
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int i, j;
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int n2 = 2*m_nsp;
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for (j = 0; j < m_nsp; j++)
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for (i = 0; i < m_nsp; i++)
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m_Lmatrix(i,j+n2) = 0.0;
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}
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L0100() {
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int i, j;
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int n2 = 2*m_nsp;
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for (j = 0; j < m_nsp; j++)
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for (i = 0; i < m_nsp; i++)
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m_Lmatrix(i+n2,j) = 0.0; // see Eq. (12.123)
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}
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L0110() {
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int i, j;
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int n2 = 2*m_nsp;
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for (j = 0; j < m_nsp; j++)
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for (i = 0; i < m_nsp; i++)
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m_Lmatrix(i+n2,j+m_nsp) = m_Lmatrix(j+m_nsp,i+n2); // see Eq. (12.123)
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}
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L0101(const doublereal* x) {
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const doublereal fivepi = 5.00*Pi;
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const doublereal eightoverpi = 8.0 / Pi;
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doublereal prefactor = 4.00*m_temp;
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int n2 = 2*m_nsp;
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int i,k;
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doublereal constant1, constant2, diff_int, sum;
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for (i = 0; i < m_nsp; i++) {
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if (hasInternalModes(i)) {
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// collect terms that depend only on "i"
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constant1 = prefactor*x[i]/m_cinternal[i];
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constant2 = 12.00*m_mw[i]*m_crot[i] /
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(fivepi*m_cinternal[i]*m_rotrelax[i]);
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sum = 0.0;
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for (k = 0; k < m_nsp; k++) {
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// see Eq. (12.131)
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diff_int = m_bdiff(i,k);
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m_Lmatrix(k+n2,i+n2) = 0.0;
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sum += x[k]/diff_int;
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if (k != i) sum += x[k]*m_astar(i,k)*constant2 /
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(m_mw[k]*diff_int);
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}
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// see Eq. (12.130)
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m_Lmatrix(i+n2,i+n2) =
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- eightoverpi*m_mw[i]*x[i]*x[i]*m_crot[i] /
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(m_cinternal[i]*m_cinternal[i]*GasConstant*m_visc[i]*m_rotrelax[i])
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- constant1*sum;
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}
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else {
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for (k = 0; k < m_nsp; k++)
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m_Lmatrix(i+n2,i+n2) = 1.0;
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}
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}
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void MultiTransport::eval_L0001() {
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int i, j;
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int n2 = 2*m_nsp;
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for (j = 0; j < m_nsp; j++)
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for (i = 0; i < m_nsp; i++)
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m_Lmatrix(i,j+n2) = 0.0;
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}
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L0100() {
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int i, j;
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int n2 = 2*m_nsp;
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for (j = 0; j < m_nsp; j++)
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for (i = 0; i < m_nsp; i++)
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m_Lmatrix(i+n2,j) = 0.0; // see Eq. (12.123)
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}
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L0110() {
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int i, j;
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int n2 = 2*m_nsp;
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for (j = 0; j < m_nsp; j++)
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for (i = 0; i < m_nsp; i++)
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m_Lmatrix(i+n2,j+m_nsp) = m_Lmatrix(j+m_nsp,i+n2); // see Eq. (12.123)
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}
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////////////////////////////////////////////////////////////////////////
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void MultiTransport::eval_L0101(const doublereal* x) {
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const doublereal fivepi = 5.00*Pi;
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const doublereal eightoverpi = 8.0 / Pi;
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doublereal prefactor = 4.00*m_temp;
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int n2 = 2*m_nsp;
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int i,k;
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doublereal constant1, constant2, diff_int, sum;
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for (i = 0; i < m_nsp; i++) {
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if (hasInternalModes(i)) {
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// collect terms that depend only on "i"
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constant1 = prefactor*x[i]/m_cinternal[i];
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constant2 = 12.00*m_mw[i]*m_crot[i] /
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(fivepi*m_cinternal[i]*m_rotrelax[i]);
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sum = 0.0;
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for (k = 0; k < m_nsp; k++) {
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// see Eq. (12.131)
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diff_int = m_bdiff(i,k);
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m_Lmatrix(k+n2,i+n2) = 0.0;
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sum += x[k]/diff_int;
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if (k != i) sum += x[k]*m_astar(i,k)*constant2 /
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(m_mw[k]*diff_int);
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}
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// see Eq. (12.130)
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m_Lmatrix(i+n2,i+n2) =
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- eightoverpi*m_mw[i]*x[i]*x[i]*m_crot[i] /
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(m_cinternal[i]*m_cinternal[i]*GasConstant*m_visc[i]*m_rotrelax[i])
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- constant1*sum;
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}
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else {
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for (k = 0; k < m_nsp; k++)
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m_Lmatrix(i+n2,i+n2) = 1.0;
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}
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}
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}
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}
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#endif
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@ -1010,9 +1010,19 @@ namespace Cantera {
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m_bdiff(k,k) = d;
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}
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// internal heat capacities
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// Calculate the internal heat capacities by subtracting off the translational contributions
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/*
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* HKM Exploratory comment:
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* The translational component is 1.5
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* The rotational component is 1.0 for a linear molecule and 1.5 for a nonlinear molecule
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* and zero for a monotomic.
|
||||
* Chemkin has traditionally subtracted 1.5 here (SAND86-8246).
|
||||
* The original Dixon-Lewis paper subtracted 1.5 here.
|
||||
*/
|
||||
const array_fp& cp = ((IdealGasPhase*)m_thermo)->cp_R_ref();
|
||||
for (k = 0; k < m_nsp; k++) m_cinternal[k] = cp[k] - 2.5;
|
||||
for (k = 0; k < m_nsp; k++) {
|
||||
m_cinternal[k] = cp[k] - 2.5;
|
||||
}
|
||||
}
|
||||
|
||||
/**
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue