#include <kinetics_test_base.h>

Inheritance diagram for GRINSTesting::KineticsTestBase:

Collaboration diagram for GRINSTesting::KineticsTestBase:

Public Member Functions
template<typename ThermoMixture , typename ThermoEvaluator >
void	test_omega_dot_common (ThermoMixture &mixture, NASAThermoTestBase &thermo_funcs, const std::vector< libMesh::Real > &Y, libMesh::Real rel_tol)

Public Member Functions inherited from GRINSTesting::SpeciesTestBase
	SpeciesTestBase ()

libMesh::Real	molar_mass (unsigned int idx)

libMesh::Real	R_species (unsigned int idx)

Protected Attributes
unsigned int	_n_reactions

std::vector< libMesh::Real >	_Ea_coeffs

std::vector< libMesh::Real >	_preexp_coeffs

std::vector< libMesh::Real >	_temp_exp_coeffs

std::vector< std::vector< libMesh::Real > >	_three_body_coeffs

std::vector< bool >	_is_three_body_rxn

std::vector< std::vector< libMesh::Real > >	_reactant_stoich_coeffs

std::vector< std::vector< libMesh::Real > >	_product_stoich_coeffs

Protected Attributes inherited from GRINSTesting::SpeciesTestBase
unsigned int	_N2_idx

unsigned int	_O2_idx

unsigned int	_O_idx

unsigned int	_N_idx

unsigned int	_NO_idx

std::vector< unsigned int >	_active_species

Private Member Functions
void	compute_reaction_rates (libMesh::Real T, const std::vector< libMesh::Real > &molar_densities, NASAThermoTestBase &thermo_funcs, std::vector< libMesh::Real > &forward_rates, std::vector< libMesh::Real > &backward_rates)

libMesh::Real	eq_constant (libMesh::Real T, std::vector< libMesh::Real > &reactant_stoich_coeffs, std::vector< libMesh::Real > &product_stoich_coeffs, NASAThermoTestBase &thermo_funcs)

Detailed Description

Definition at line 42 of file kinetics_test_base.h.

Member Function Documentation

void GRINSTesting::KineticsTestBase::compute_reaction_rates	(	libMesh::Real	T,
		const std::vector< libMesh::Real > &	molar_densities,
		NASAThermoTestBase &	thermo_funcs,
		std::vector< libMesh::Real > &	forward_rates,
		std::vector< libMesh::Real > &	backward_rates
	)

inlineprivate

Definition at line 126 of file kinetics_test_base.h.

References GRINSTesting::SpeciesTestBase::_active_species, _n_reactions, GRINSTesting::ThermochemTestCommon::arrhenius_rate(), GRINSTesting::ThermochemTestCommon::compute_third_body_molar_density(), and eq_constant().

Referenced by test_omega_dot_common().

     {
       forward_rates.resize(_n_reactions,1.0);
       backward_rates.resize(_n_reactions,1.0);
 
       for( unsigned int r = 0; r < _n_reactions; r++ )
         {
           libMesh::Real fwd_rate_coeff = ThermochemTestCommon::arrhenius_rate( _preexp_coeffs[r],
                                                                                _temp_exp_coeffs[r],
                                                                                _Ea_coeffs[r],
                                                                                T );
 
           libMesh::Real Keq = this->eq_constant(T,
                                                 _reactant_stoich_coeffs[r],
                                                 _product_stoich_coeffs[r],
                                                 thermo_funcs);
 
           libMesh::Real bkwd_rate_coeff = fwd_rate_coeff/Keq;
 
           forward_rates[r] *= fwd_rate_coeff;
           backward_rates[r] *= bkwd_rate_coeff;
 
           for( unsigned int s = 0; s < _active_species.size(); s++ )
             {
               forward_rates[r] *= std::pow(molar_densities[s],_reactant_stoich_coeffs[r][s]);
 
               backward_rates[r] *= std::pow(molar_densities[s],_product_stoich_coeffs[r][s]);
             }
 
           if( _is_three_body_rxn[r] )
             {
               libMesh::Real M = ThermochemTestCommon::compute_third_body_molar_density( molar_densities,
                                                                                         _three_body_coeffs[r] );
               forward_rates[r] *= M;
               backward_rates[r] *= M;
             }
         }
     }

libMesh::Real GRINSTesting::KineticsTestBase::eq_constant	(	libMesh::Real	T,
		std::vector< libMesh::Real > &	reactant_stoich_coeffs,
		std::vector< libMesh::Real > &	product_stoich_coeffs,
		NASAThermoTestBase &	thermo_funcs
	)

inlineprivate

Definition at line 169 of file kinetics_test_base.h.

References GRINSTesting::NASAThermoTestBase::h_RT_exact(), GRINS::Constants::R_universal, and GRINSTesting::NASAThermoTestBase::s_R_exact().

Referenced by compute_reaction_rates().

     {
       CPPUNIT_ASSERT_EQUAL( reactant_stoich_coeffs.size(), product_stoich_coeffs.size() );
 
       libMesh::Real coeff_sum = 0.0;
       libMesh::Real exp_sum = 0.0;
 
       for( unsigned int s = 0; s < reactant_stoich_coeffs.size(); s++ )
         {
           libMesh::Real stoich = (product_stoich_coeffs[s] - reactant_stoich_coeffs[s]);
 
           coeff_sum += stoich;
           exp_sum += stoich*( thermo_funcs.h_RT_exact(s,T) - thermo_funcs.s_R_exact(s,T) );
         }
 
       libMesh::Real P_RT = 1e5/(GRINS::Constants::R_universal*T);
 
       return std::pow(P_RT,coeff_sum)*std::exp(-exp_sum);
     }

template<typename ThermoMixture , typename ThermoEvaluator >

void GRINSTesting::KineticsTestBase::test_omega_dot_common	(	ThermoMixture &	mixture,
		NASAThermoTestBase &	thermo_funcs,
		const std::vector< libMesh::Real > &	Y,
		libMesh::Real	rel_tol
	)

inline

Definition at line 47 of file kinetics_test_base.h.

References GRINSTesting::SpeciesTestBase::_active_species, _n_reactions, _product_stoich_coeffs, _reactant_stoich_coeffs, GRINSTesting::TestingUtils::abs_tol_from_rel_tol(), compute_reaction_rates(), and GRINSTesting::SpeciesTestBase::molar_mass().

     {
       CPPUNIT_ASSERT_EQUAL(_active_species.size(), Y.size() );
 
       ThermoEvaluator evaluator( mixture );
 
       libMesh::Real rho = 1.0e-3;
 
       std::vector<libMesh::Real> molar_densities(_active_species.size(),0.0);
       for( unsigned int s = 0; s < _active_species.size(); s++ )
         molar_densities[s] = rho*Y[s]/this->molar_mass(s);
 
       libMesh::Real T = 300;
       while( T <= 1000 )
         {
           std::vector<libMesh::Real> forward_rates, backward_rates;
           this->compute_reaction_rates( T, molar_densities, thermo_funcs, forward_rates, backward_rates );
 
           std::vector<libMesh::Real> omega_dot_exact(_active_species.size(), 0.0);
           std::vector<libMesh::Real> omega_dot_computed(_active_species.size());
 
           evaluator.omega_dot( T, rho, Y, omega_dot_computed );
 
           for( unsigned int s = 0; s < _active_species.size(); s++ )
             for( unsigned int r = 0; r < _n_reactions; r++ )
               {
                 unsigned int species = _active_species[s];
                 libMesh::Real stoich = _product_stoich_coeffs[r][species] - _reactant_stoich_coeffs[r][species];
 
                 omega_dot_exact[s] += this->molar_mass(species)*stoich*( forward_rates[r] - backward_rates[r] );
               }
 
           for( unsigned int s = 0; s < _active_species.size(); s++ )
             {
               unsigned int species = _active_species[s];
 
               std::stringstream ss;
               ss << T;
               std::string message = "T = "+ss.str();
 
               ss.str(std::string());
               ss << s;
               message += ", species = "+mixture.species_name(species);
 
               /*
                 std::cout << message
                 << ", omega_dot_exact = " << omega_dot_exact[s]
                 << ", omega_dot_computed = " << omega_dot_computed[s]
                 << std::endl;
               */
 
               libMesh::Real tol = TestingUtils::abs_tol_from_rel_tol( omega_dot_exact[s], rel_tol );
               CPPUNIT_ASSERT_DOUBLES_EQUAL_MESSAGE( message,
                                                     omega_dot_exact[s],
                                                     omega_dot_computed[s],
                                                     tol );
             }
 
           T += 100.0;
         }
     }