253 lines
7.9 KiB
C++
253 lines
7.9 KiB
C++
/**
|
|
* @file multiGasTransport.cpp
|
|
* test problem for multi transport
|
|
*/
|
|
|
|
// This file is part of Cantera. See License.txt in the top-level directory or
|
|
// at https://cantera.org/license.txt for license and copyright information.
|
|
|
|
// Example
|
|
//
|
|
// Test case for mixture transport in a gas
|
|
// The basic idea is to set up a gradient of some kind.
|
|
// Then the resulting transport coefficients out.
|
|
// Essentially all of the interface routines should be
|
|
// exercised and the results dumped out.
|
|
//
|
|
// A blessed solution test will make sure that the actual
|
|
// solution doesn't change as a function of time or
|
|
// further development.
|
|
|
|
// perhaps, later, an analytical solution could be added
|
|
|
|
#include "cantera/thermo/IdealGasPhase.h"
|
|
#include "cantera/transport/MultiTransport.h"
|
|
|
|
#include <iostream>
|
|
|
|
using namespace std;
|
|
using namespace Cantera;
|
|
|
|
static double cutoff(double val, double atol=1.0E-15)
|
|
{
|
|
if (fabs(val) < atol) {
|
|
return 0.0;
|
|
}
|
|
return val;
|
|
}
|
|
|
|
int main(int argc, char** argv)
|
|
{
|
|
#if defined(_MSC_VER) && _MSC_VER < 1900
|
|
_set_output_format(_TWO_DIGIT_EXPONENT);
|
|
#endif
|
|
string infile = "diamond.xml";
|
|
|
|
try {
|
|
auto sol = newSolution("gri30.yaml", "gri30", "Multi");
|
|
auto gas = getIdealGasPhasePtr(sol);
|
|
size_t nsp = gas->nSpecies();
|
|
double pres = 1.0E5;
|
|
vector_fp Xset(nsp, 0.0);
|
|
Xset[0] = 0.269205 ;
|
|
Xset[1] = 0.000107082;
|
|
Xset[2] = 1.36377e-09 ;
|
|
Xset[3] = 4.35475e-10;
|
|
Xset[4] = 4.34036e-06 ;
|
|
Xset[5] = 0.192249;
|
|
Xset[6] = 3.59356e-13;
|
|
Xset[7] = 2.78061e-12 ;
|
|
Xset[8] = 4.7406e-18 ;
|
|
Xset[9] = 4.12955e-17 ;
|
|
Xset[10] = 2.58549e-14 ;
|
|
Xset[11] = 8.96502e-16 ;
|
|
Xset[12] = 6.09056e-11 ;
|
|
Xset[13] = 7.56752e-09 ;
|
|
Xset[14] = 0.192253;
|
|
Xset[15] = 0.0385036;
|
|
Xset[16] = 1.49596e-08 ;
|
|
Xset[17] = 2.22378e-08 ;
|
|
Xset[18] = 1.43096e-13 ;
|
|
Xset[19] = 1.45312e-15 ;
|
|
Xset[20] = 1.96948e-12 ;
|
|
Xset[21] = 8.41937e-19;
|
|
Xset[22] = 3.18852e-13 ;
|
|
Xset[23] = 7.93625e-18 ;
|
|
Xset[24] = 3.20653e-15 ;
|
|
Xset[25] = 1.15149e-19 ;
|
|
Xset[26] = 1.61189e-18 ;
|
|
Xset[27] = 1.4719e-15 ;
|
|
Xset[28] = 5.24728e-13 ;
|
|
Xset[29] = 6.90582e-17 ;
|
|
Xset[30] = 6.37248e-12 ;
|
|
Xset[31] = 5.93728e-11 ;
|
|
Xset[32] = 2.71219e-09 ;
|
|
Xset[33] = 2.66645e-06 ;
|
|
Xset[34] = 6.57142e-11 ;
|
|
Xset[35] = 9.52453e-08 ;
|
|
Xset[36] = 1.26006e-14;
|
|
Xset[37] = 3.49802e-12;
|
|
Xset[38] = 1.19232e-11 ;
|
|
Xset[39] = 7.17782e-13;
|
|
Xset[40] = 1.85347e-07 ;
|
|
Xset[41] = 8.25325e-14 ;
|
|
Xset[42] = 5.00914e-20 ;
|
|
Xset[43] = 1.54407e-16 ;
|
|
Xset[44] =3.07176e-11 ;
|
|
Xset[45] =4.93198e-08 ;
|
|
Xset[46] =4.84792e-12 ;
|
|
Xset[47] = 0.307675 ;
|
|
Xset[48] =0;
|
|
Xset[49] =6.21649e-29;
|
|
Xset[50] = 8.42393e-28 ;
|
|
Xset[51] = 6.77865e-18;
|
|
Xset[52] = 2.19225e-16;
|
|
double T1 = 1500.;
|
|
|
|
double sum = 0.0;
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
sum += Xset[k];
|
|
}
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
Xset[k] /= sum;
|
|
}
|
|
|
|
vector_fp X2set(nsp, 0.0);
|
|
X2set[0] = 0.25 ;
|
|
X2set[5] = 0.17;
|
|
X2set[14] = 0.15;
|
|
X2set[15] = 0.05;
|
|
X2set[47] = 0.38 ;
|
|
double T2 = 1200.;
|
|
|
|
double dist = 0.1;
|
|
|
|
vector_fp X3set(nsp, 0.0);
|
|
X3set[0] = 0.27 ;
|
|
X3set[5] = 0.15;
|
|
X3set[14] = 0.18;
|
|
X3set[15] = 0.06;
|
|
X3set[47] = 0.36 ;
|
|
double T3 = 1400.;
|
|
|
|
vector_fp grad_T(3, 0.0);
|
|
Array2D grad_X(nsp, 2, 0.0);
|
|
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
grad_X(k,0) = (X2set[k] - Xset[k])/dist;
|
|
grad_X(k,1) = (X3set[k] - Xset[k])/dist;
|
|
}
|
|
|
|
grad_T[0] = (T2 - T1) / dist;
|
|
grad_T[1] = (T3 - T1) / dist;
|
|
|
|
auto tran = sol->transportPtr();
|
|
auto tranMix = dynamic_pointer_cast<MultiTransport>(tran);
|
|
gas->setState_TPX(1500.0, pres, Xset.data());
|
|
vector_fp mixDiffs(nsp, 0.0);
|
|
|
|
tranMix->getMixDiffCoeffs(mixDiffs.data());
|
|
printf(" Dump of the mixture Diffusivities:\n");
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
string sss = gas->speciesName(k);
|
|
printf(" %15s %13.2g\n", sss.c_str(), mixDiffs[k]);
|
|
}
|
|
|
|
vector_fp specVisc(nsp, 0.0);
|
|
tranMix->getSpeciesViscosities(specVisc.data());
|
|
printf(" Dump of the species viscosities:\n");
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
string sss = gas->speciesName(k);
|
|
printf(" %15s %13.4g\n", sss.c_str(), specVisc[k]);
|
|
}
|
|
|
|
vector_fp thermDiff(nsp, 0.0);
|
|
tranMix->getThermalDiffCoeffs(thermDiff.data());
|
|
printf(" Dump of the Thermal Diffusivities :\n");
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
string sss = gas->speciesName(k);
|
|
double ddd = cutoff(thermDiff[k]);
|
|
printf(" %15s %13.4g\n", sss.c_str(), ddd);
|
|
}
|
|
|
|
printf("Viscosity and thermal Cond vs. T\n");
|
|
for (size_t k = 0; k < 10; k++) {
|
|
T1 = 400. + 100. * k;
|
|
gas->setState_TPX(T1, pres, Xset.data());
|
|
double visc = tran->viscosity();
|
|
double cond = tran->thermalConductivity();
|
|
printf(" %13g %13.4g %13.4g\n", T1, visc, cond);
|
|
}
|
|
|
|
gas->setState_TPX(T1, pres, Xset.data());
|
|
|
|
Array2D Bdiff(nsp, nsp, 0.0);
|
|
printf("Binary Diffusion Coefficients H2 vs species\n");
|
|
|
|
tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0));
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
string sss = gas->speciesName(k);
|
|
printf(" H2 - %15s %13.4g %13.4g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0));
|
|
}
|
|
|
|
vector_fp specMob(nsp, 0.0);
|
|
|
|
printf(" Dump of the species mobilities:\n");
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
string sss = gas->speciesName(k);
|
|
printf(" %15s %13.4g\n", sss.c_str(), specMob[k]);
|
|
}
|
|
|
|
Array2D fluxes(nsp, 2, 0.0);
|
|
tranMix->getSpeciesFluxes(2, grad_T.data(), nsp,
|
|
grad_X.ptrColumn(0), nsp, fluxes.ptrColumn(0));
|
|
printf(" Dump of the species fluxes:\n");
|
|
double sum1 = 0.0;
|
|
double sum2 = 0.0;
|
|
double max1 = 0.0;
|
|
double max2 = 0.0;
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
string sss = gas->speciesName(k);
|
|
double ddd = cutoff(fluxes(k,0));
|
|
double eee = cutoff(fluxes(k,1));
|
|
printf(" %15s %13.4g %13.4g\n", sss.c_str(), ddd, eee);
|
|
sum1 += fluxes(k,0);
|
|
if (fabs(fluxes(k,0)) > max1) {
|
|
max1 = fabs(fluxes(k,0));
|
|
}
|
|
sum2 += fluxes(k,1);
|
|
if (fabs(fluxes(k,1)) > max2) {
|
|
max2 = fabs(fluxes(k,0));
|
|
}
|
|
}
|
|
|
|
// Make sure roundoff error doesn't interfere with the printout.
|
|
// these should be zero.
|
|
if (fabs(sum1) * 1.0E14 > max1) {
|
|
printf("sum in x direction = %13.4g\n", sum1);
|
|
} else {
|
|
printf("sum in x direction = 0\n");
|
|
}
|
|
if (fabs(sum2) * 1.0E14 > max2) {
|
|
printf("sum in y direction = %13.4g\n", sum1);
|
|
} else {
|
|
printf("sum in y direction = 0\n");
|
|
}
|
|
|
|
Array2D MDdiff(nsp, nsp, 0.0);
|
|
printf("Multicomponent Diffusion Coefficients H2 vs species\n");
|
|
|
|
tranMix->getMultiDiffCoeffs(nsp, MDdiff.ptrColumn(0));
|
|
for (size_t k = 0; k < nsp; k++) {
|
|
string sss = gas->speciesName(k);
|
|
printf(" H2 - %15s %13.4g %13.4g\n", sss.c_str(), MDdiff(0,k), MDdiff(k,0));
|
|
}
|
|
|
|
} catch (CanteraError& err) {
|
|
std::cout << err.what() << std::endl;
|
|
return -1;
|
|
}
|
|
|
|
return 0;
|
|
}
|
|
/***********************************************************/
|