void PrescribedMoleFractionsDirichletOldStyleBCFactory::
convert_mole_fracs_and_add_to_func
(const GetPot& input, const std::vector<libMesh::Number>& species_mole_fracs,
const SpeciesMassFractionsVariable& species_fe_var,
libMesh::CompositeFunction<libMesh::Number>& composite_func) const
{
const std::string& material = species_fe_var.material();
/*! \todo We should have a ChemsitryWarehouse or something to just
grab this from one place instead of rebuilding. */
ChemistryType chem(input,material);
const unsigned int n_vars = species_mole_fracs.size();
// Compute M
libMesh::Real M = 0.0;
for( unsigned int s = 0; s < n_vars; s++ )
M += species_mole_fracs[s]*chem.M(s);
// Convert mole fractions to mass fractions and add to function
for( unsigned int s = 0; s < n_vars; s++ )
{
libMesh::Number species_mass_fracs =species_mole_fracs[s]*chem.M(s)/M;
std::vector<VariableIndex> var_idx(1,species_fe_var.species(s));
libMesh::ConstFunction<libMesh::Number> const_func(species_mass_fracs);
composite_func.attach_subfunction(const_func,var_idx);
}
}
int main(int argc, char* argv[])
{
MPI_Init(&argc, &argv);
Int i, j;
Int ierr = 0;
std::stringstream ss;
Real TGiven;
Real* rhoi;
Real* wdot;
Real* molfrac;
if(argc != 3){
std::cerr << "USAGE: " << argv[0] << " casename Temperature(K)" << std::endl;
return(1);
}
//setup parameter file so we can read reference states, etc.
std::vector<Param<double>*> paramList;
SolutionOrdering<Real> operations;
TemporalControl<double> temporalControl;
std::string casestring = argv[1];
size_t pos = casestring.rfind('/');
std::string pathname;
if(pos != std::string::npos){
pathname = casestring.substr(0, pos+1);
casestring = casestring.substr(pos);
}
else{
pathname = "./";
}
if(ReadParamFile(paramList, casestring, pathname)){
return (-1);
}
if(operations.Read(casestring, pathname)){
return (-1);
}
if(temporalControl.Read(casestring, pathname)){
return (-1);
}
//only use the first solution space defined in param file
Param<double> param = *paramList.front();
//read temperature for production rates from command line
ss << argv[2];
ss >> TGiven;
//read reaction file
ChemModel<double> chem(param.casestring, param.chemDB);
rhoi = new Real[chem.nspecies];
wdot = new Real[chem.nspecies];
molfrac = new Real[chem.nspecies];
//using massfraction information available from param file if there
//print out standard state conditions using chemistry
if(param.molefractions.size() == chem.nspecies){
//convert to massfractions
double* molfrac = (double*)alloca(sizeof(double)*chem.nspecies);
double* massfrac = (double*)alloca(sizeof(double)*chem.nspecies);
for(int i = 0; i < chem.nspecies; ++i){
molfrac[i] = param.molefractions[i];
}
chem.MoleFractionToMassFraction(molfrac, massfrac);
param.massfractions.resize(chem.nspecies);
for(int i = 0; i < chem.nspecies; ++i){
param.massfractions[i] = massfrac[i];
}
}
if(param.massfractions.size() == chem.nspecies){
for(i = 0; i < chem.nspecies; i++){
std::cout << "rho[" << chem.species[i].symbol << "]: "
<< param.massfractions[i]*param.ref_density << " kg/m^3" << std::endl;
}
}
else{
std::cerr << "Number of species defined in param file does not match chem model" << std::endl;
return(-1);
}
//compute rho and R, store massfractions
double rho = 0.0;
double R = 0.0;
double X[chem.nspecies]; //massfraction
if(param.massfractions.size() == chem.nspecies){
for(i = 0; i < chem.nspecies; i++){
X[i] = param.massfractions[i];
rhoi[i] = param.massfractions[i]*param.ref_density;
rho += rhoi[i];
R += chem.species[i].R*(rhoi[i]);
}
}
//R is dimensional after this
R /= rho;
double P = chem.GetP(rhoi, TGiven);
double gamma = 0.0;
double cv = 0.0;
double cp = 0.0;
double hi[chem.nspecies];
if(param.massfractions.size() != chem.nspecies){
std::cerr << "Number of species defined in param file does not match chem model" << std::endl;
return(-1);
}
int Tlevels = (int)3500/100.0;
std::cout << std::endl;
std::cout << "Temp(K)" << "\t" << std::setw(10) << "Cv(J/kg.K)"
<< "\t" << std::setw(8) << "Cp(J/kg.K)"
<< "\t" << std::setw(8) << "Cp/R"
<< "\t" << std::setw(8) << "H(J/kg)"
<< "\t" << std::setw(8) << "h/RT"
<< "\t" << std::setw(8) << "mu(Pa.s)"
<< "\t" << std::setw(8) << "k(W/m.K)" << std::endl;
std::cout << "----------------------------------------------------------------------------------------------------------------------" << std::endl;
for(j = 0; j < Tlevels; j++){
double Ti = (double)(j*100.0 + 100.0);
double cp = chem.GetCp(rhoi, Ti);
double cv = chem.GetCv(rhoi, Ti);
double h = chem.GetSpecificEnthalpy(X, Ti, hi);
double mu = chem.GetViscosity(rhoi, Ti);
double k = chem.GetThermalConductivity(rhoi, Ti);
std::cout << Ti
<< "\t" << std::setw(10) << cv
<< "\t" << std::setw(10) << cp
<< "\t" << std::setw(10) << cp/R
<< "\t" << std::setw(10) << h
<< "\t" << std::setw(10) << h/R/Ti
<< "\t" << std::setw(10) << mu
<< "\t" << std::setw(10) << k << std::endl;
}
std::cout << std::endl;
cv = chem.GetCv(rhoi, TGiven);
cp = chem.GetCp(rhoi, TGiven);
gamma = cp/cv;
//compute mol fractions and MW_mix
double MWmix = 0.0;
std::cout << "\nMole fractions" << std::endl;
std::cout << "========================= " << std::endl;
double massfrac[chem.nspecies];
for(int i = 0; i < chem.nspecies; ++i){
massfrac[i] = param.massfractions[i];
}
chem.MassFractionToMoleFraction(massfrac, molfrac);
for(int i = 0; i < chem.nspecies; ++i){
MWmix += molfrac[i] * chem.species[i].MW;
std::cout << "xi[" << chem.species[i].symbol << "]: " << molfrac[i] << std::endl;
}
std::cout << "\nMass fractions" << std::endl;
std::cout << "========================= " << std::endl;
for(int i = 0; i < chem.nspecies; ++i){
std::cout << "Yi[" << chem.species[i].symbol << "]: " << param.massfractions[i] << std::endl;
}
std::cout << std::endl;
std::cout << "Mixture properties at " << TGiven << " (K)" << std::endl;
std::cout << "=======================================" << std::endl;
std::cout << "rho: " << rho << " kg/m^3" << std::endl;
std::cout << "Rmix: " << R << " J/kg.K" << std::endl;
std::cout << "Static pressure (EOS only): " << P << " Pa" << std::endl;
std::cout << "cvmix: " << cv << " (J/kg.K)" << std::endl;
std::cout << "cpmix: " << cp << " (J/kg.K)" << std::endl;
std::cout << "mwmix: " << MWmix << " (kg/mol)" << std::endl;
std::cout << "gammamix: " << gamma << std::endl;
std::cout << "Thermal conductivity: " << chem.GetThermalConductivity(rhoi, TGiven) << " (W/m.K)" << std::endl;
std::cout << "Viscosity: " << chem.GetThermalConductivity(rhoi, TGiven) << " (Pa.s)" << std::endl;
double c = sqrt(gamma*R*TGiven);
std::cout << "c (speed of sound): " << c << " m/s" << std::endl;
double u = param.flowdir[0]*param.GetVelocity(1)*param.ref_velocity;
double v = param.flowdir[1]*param.GetVelocity(1)*param.ref_velocity;
double w = param.flowdir[2]*param.GetVelocity(1)*param.ref_velocity;
double v2 = u*u + v*v + w*w;
std::cout << "U: " << u << " m/s" << std::endl;
std::cout << "V: " << v << " m/s" << std::endl;
std::cout << "W: " << w << " m/s" << std::endl;
std::cout << "Mach: " << sqrt(v2/(c*c)) << std::endl;
double Ht = rho*chem.GetSpecificEnthalpy(X, TGiven, hi) + 0.5*rho*v2;
double Et = rho*chem.GetSpecificEnthalpy(X, TGiven, hi) - P + 0.5*rho*v2;
std::cout << "Total enthalpy: " << Ht/1000.0 << " (kJ)" << std::endl;
std::cout << "Total energy: " << Et/1000.0 << " (kJ)" << std::endl;
std::cout << "Total internal energy: " << (Et - 0.5*rho*v2)/1000.0 << " (kJ)" << std::endl;
std::cout << "Total pressure (gamma-1.0 formula): " << ((gamma - 1.0)*(Et - 0.5*rho*v2)/param.ref_enthalpy)*
param.ref_pressure << " Pa" << std::endl;
std::cout << "Total temperature (gamma-1.0 formula): " << TGiven*(1.0 + (gamma-1.0)/2.0*(v2/(c*c))) << " (K) " << std::endl;
std::cout << "\nAt given temperature of " << TGiven << "K production rates are: " << std::endl;
std::cout << "===================================================" << std::endl;
chem.GetMassProductionRates(rhoi, TGiven, wdot);
for(i = 0; i < chem.nspecies; i++){
std::cout << chem.species[i].symbol << ": " << wdot[i] << " kg/(m^3 s)" << std::endl;
}
Real sum = 0.0;
for(i = 0; i < chem.nspecies; i++){
sum += wdot[i];
}
std::cout << "Mass blanance: " << sum << " kg/(m^3 s)" << std::endl;
std::cout << "\nDerivatives at given temp: " << TGiven << std::endl;
std::cout << "===================================================" << std::endl;
double* dEtdRhoi = new double[chem.nspecies];
double Pt = chem.GetP(rhoi, TGiven);
double dEtdP = chem.dEtdP_dEtdRhoi(rhoi, TGiven, Pt, v2, dEtdRhoi);
std::cout << "dEtdP: " << dEtdP << std::endl;
for(Int i = 0; i < chem.nspecies; i++){
std::cout << "dEtdrho[" << i << "]: " << dEtdRhoi[i] << std::endl;
}
#if 0
//temporal loop to compute change in makeup over time
double dt = 0.0001;
double volume = 1.0; //m^3
Real* source = new Real[chem.nspecies];
Real* Y = new Real[chem.nspecies];
P = Pt;
Real tol = 1.0e-12;
Real T = TGiven;
for(i = 0; i < 20; ++i){
std::cout << dt*i << " ----------------------------------------------" << std::endl;
std::cout << "Temp: " << T << std::endl;
chem.GetMassProductionRates(rhoi, T, wdot);
for(int is = 0; is < chem.nspecies; ++is){
source[is] = wdot[is]*volume*dt;
std::cout << "s: " << source[is] << std::endl;
}
//update the masses/densities given the source term (production/destruction)
rho = 0.0;
R = 0.0;
for(int is = 0; is < chem.nspecies; ++is){
Real mass = rhoi[is]*volume + source[is];
rhoi[is] = mass/volume;
rho += rhoi[is];
R += rhoi[is]*chem.species[is].R;
}
std::cout << "Rho: " << rho << std::endl;
// R is dimensional after this
R /= rho;
for(int is = 0; is < chem.nspecies; ++is){
Y[is] = rhoi[is]/rho;
std::cout << "y: " << Y[is] << std::endl;
}
int j = 0;
Int maxit = 30;
Real dT = 0.0;
//todo: check if this is correct
Real res = Et - 0.5*rho*v2;
for(j = 0; j < maxit; j++){
Real Tp = T + 1.0e-8;
Real H = rho*(chem.GetSpecificEnthalpy(Y, T, hi));
Real Hp = rho*(chem.GetSpecificEnthalpy(Y, Tp, hi));
Real P = chem.eos->GetP(R, rho, T);
Real Pp = chem.eos->GetP(R, rho, Tp);
Real E = H - P;
Real Ep = Hp - Pp;
Real zpoint = res - E;
Real zpointp = res - Ep;
Real dzdT = (zpointp - zpoint)/(Tp - T);
dT = -zpoint/dzdT;
T += dT;
if (real(CAbs(dT)) < real(tol)) break;
}
if(j == maxit){
std::cerr << "WARNING: Newton iteration did not converge on a temperature in ConservativeToNative()"
<< std::endl;
std::cerr << "Last dT = " << dT << std::endl;
}
}
delete [] source;
delete [] Y;
#endif
delete [] dEtdRhoi;
delete [] rhoi;
delete [] wdot;
delete [] molfrac;
return(ierr);
}
void MoleFractionsDirichletBCFactory::add_mole_frac_to_mass_frac(const GetPot& input,
const std::string& section,
const std::set<std::string>& vars_found,
const std::string& material,
const SpeciesMassFractionsVariable& species_fe_var,
libMesh::CompositeFunction<libMesh::Number>& composite_func,
std::set<std::string>& vars_added) const
{
unsigned int n_vars_found = vars_found.size();
// Parse in all the species mole fracs that are in the input (it is assumed non-specified are 0)
std::vector<libMesh::Number> species_mole_fracs(n_vars_found);
libMesh::Number invalid_num = std::numeric_limits<libMesh::Number>::max();
{
unsigned int count = 0;
for(std::set<std::string>::const_iterator var = vars_found.begin();
var != vars_found.end(); ++var )
{
species_mole_fracs[count] = input(section+"/"+(*var),invalid_num);
count++;
}
}
// Make sure mole fracs sum to 1
libMesh::Number sum = 0.0;
for(unsigned int v = 0; v < n_vars_found; v++ )
sum += species_mole_fracs[v];
libMesh::Number tol = std::numeric_limits<libMesh::Number>::epsilon()*10;
if( std::abs(sum-1.0) > tol )
libmesh_error_msg("ERROR: Mole fractions do not sum to 1! Found sum = "+StringUtilities::T_to_string<libMesh::Number>(sum));
// Extract species names
std::vector<std::string> species_names(n_vars_found);
{
unsigned int count = 0;
for(std::set<std::string>::const_iterator var = vars_found.begin();
var != vars_found.end(); ++var )
{
std::vector<std::string> split_name;
// vars_found should have the form "X_<species name>"
StringUtilities::split_string((*var),"_",split_name);
libmesh_assert_equal_to(split_name[0],std::string("X"));
libmesh_assert_equal_to(split_name.size(),2);
species_names[count] = split_name[1];
count++;
}
}
// Now convert to mass frac and add to composite function
/*! \todo We should have a ChemsitryWarehouse or something to just grab this from one place
instead of rebuilding. */
ChemistryType chem(input,material);
libMesh::Real M = 0.0;
for(unsigned int v = 0; v < n_vars_found; v++ )
{
unsigned int s = chem.species_index(species_names[v]);
M += species_mole_fracs[v]*chem.M(s);
}
const std::string& prefix = species_fe_var.prefix();
for(unsigned int v = 0; v < n_vars_found; v++ )
{
// Finish computing species mass fraction
unsigned int s = chem.species_index(species_names[v]);
libMesh::Number species_mass_fracs = species_mole_fracs[v]*chem.M(s)/M;
// Add the function
std::vector<VariableIndex> var_idx(1,species_fe_var.species(s));
libMesh::ConstFunction<libMesh::Number> const_func(species_mass_fracs);
composite_func.attach_subfunction(const_func,var_idx);
// Log that we added this variable
vars_added.insert(prefix+species_names[v]);
}
}
