int tester(const std::string &root_name)
{
std::vector<std::string> species_str_list;
species_str_list.push_back( "O2" );
species_str_list.push_back( "OH" );
species_str_list.push_back( "H2" );
species_str_list.push_back( "H2O" );
species_str_list.push_back( "H2O2" );
species_str_list.push_back( "HO2" );
species_str_list.push_back( "O" );
species_str_list.push_back( "CH3" );
species_str_list.push_back( "CH4" );
species_str_list.push_back( "H" );
unsigned int n_species = species_str_list.size();
Antioch::ChemicalMixture<Scalar> chem_mixture( species_str_list );
Antioch::ReactionSet<Scalar> reaction_set( chem_mixture );
Antioch::read_reaction_set_data_chemkin<Scalar>( root_name + "/test_parsing.chemkin", true, reaction_set );
Scalar T = 2000.L;
Antioch::Units<Scalar> unitA_m1("(mol/cm3)/s"),unitA_0("s-1"),unitA_1("cm3/mol/s"),unitA_2("cm6/mol2/s"),
unitEa_cal("cal/mol");
//
// Molar densities
std::vector<Scalar> molar_densities(n_species,5e-4);
Scalar tot_dens((Scalar)n_species * 5e-4);
///Elementary, + Kooij
std::vector<Scalar> k;
Scalar A,b,Ea;
/*
! Hessler, J. Phys. Chem. A, 102:4517 (1998)
H+O2=O+OH 3.547e+15 -0.406 1.6599E+4
*/
A = 3.547e15L * unitA_1.get_SI_factor();
b = -0.406L;
Ea = 1.6599e4L * unitEa_cal.get_SI_factor();
k.push_back(Kooij(T,A,b,Ea));
/*
! Sutherland et al., 21st Symposium, p. 929 (1986)
O+H2=H+OH 0.508E+05 2.67 0.629E+04
*/
A = 0.508e5L * unitA_1.get_SI_factor();
b = 2.67L;
Ea = 0.629e4L * unitEa_cal.get_SI_factor();
k.push_back(Kooij(T,A,b,Ea));
/*
! Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)
H2+OH=H2O+H 0.216E+09 1.51 0.343E+04
*/
A = 0.216e9L * unitA_1.get_SI_factor();
b = 1.51L;
Ea = 0.343e4L * unitEa_cal.get_SI_factor();
k.push_back(Kooij(T,A,b,Ea));
/*
! Sutherland et al., 23rd Symposium, p. 51 (1990)
O+H2O=OH+OH 2.97e+06 2.02 1.34e+4
*/
A = 2.97e6L * unitA_1.get_SI_factor();
b = 2.02L;
Ea = 1.34e4L * unitEa_cal.get_SI_factor();
k.push_back(Kooij(T,A,b,Ea));
//! *************** H2-O2 Dissociation Reactions ******************
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
H2+M=H+H+M 4.577E+19 -1.40 1.0438E+05
H2/2.5/ H2O/12/
*/
A = 4.577e19L * unitA_1.get_SI_factor();
b = -1.40L;
Ea = 1.0438e5L * unitEa_cal.get_SI_factor();
Scalar sum_eps = 5e-4L * (2.5L + 12.L + (Scalar)(species_str_list.size() - 2));
k.push_back(sum_eps * Kooij(T,A,b,Ea));
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
O+O+M=O2+M 6.165E+15 -0.50 0.000E+00
H2/2.5/ H2O/12/
*/
A = 6.165e15L * unitA_2.get_SI_factor();
b = -0.50L;
k.push_back(sum_eps * HE(T,A,b));
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
O+H+M=OH+M 4.714E+18 -1.00 0.000E+00
H2/2.5/ H2O/12/
*/
A = 4.714e18L * unitA_2.get_SI_factor();
b = -1.00L;
k.push_back(sum_eps * HE(T,A,b));
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
!H+OH+M=H2O+M 2.212E+22 -2.00 0.000E+00
H+OH+M=H2O+M 3.800E+22 -2.00 0.000E+00
H2/2.5/ H2O/12/
*/
A = 3.800e22L * unitA_2.get_SI_factor();
b = -2.00L;
k.push_back(sum_eps * HE(T,A,b));
/*
!************** Formation and Consumption of HO2******************
! Cobos et al., J. Phys. Chem. 89:342 (1985) for kinf
! Michael, et al., J. Phys. Chem. A, 106:5297 (2002) for k0
!******************************************************************************
*/
/*
! MAIN BATH GAS IS N2 (comment this reaction otherwise)
!
H+O2(+M)=HO2(+M) 1.475E+12 0.60 0.00E+00
LOW/6.366E+20 -1.72 5.248E+02/
TROE/0.8 1E-30 1E+30/
H2/2.0/ H2O/11./ O2/0.78/
*/
A = 6.366e20L * unitA_2.get_SI_factor();
b = -1.72L;
Ea = 5.248e2L * unitEa_cal.get_SI_factor();
Scalar k0 = Kooij(T,A,b,Ea);
A = 1.475e12L * unitA_1.get_SI_factor();
b = 0.60L;
Ea = 0.00L * unitEa_cal.get_SI_factor();
Scalar M = tot_dens + Scalar(5.39e-3L);
Scalar kinf = Kooij(T,A,b,Ea);
Scalar Pr = M * k0/kinf;
Scalar Fc = FcentTroe(T,(Scalar)0.8L,(Scalar)1e-30L,(Scalar)1e30L);
k.push_back(k0 / (1.L/M + k0/kinf) * FTroe(Fc,Pr));
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) [modified]
HO2+H=H2+O2 1.66E+13 0.00 0.823E+03
*/
A = 1.66e13L * unitA_1.get_SI_factor();
Ea = 0.823e3L * unitEa_cal.get_SI_factor();
k.push_back(Arrh(T,A,Ea));
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) [modified]
HO2+H=OH+OH 7.079E+13 0.00 2.95E+02
*/
A = 7.079e13L * unitA_1.get_SI_factor();
Ea = 2.95e2L * unitEa_cal.get_SI_factor();
k.push_back(Arrh(T,A,Ea));
/*
! Baulch et al., J. Phys. Chem. Ref Data, 21:411 (1992)
HO2+O=O2+OH 0.325E+14 0.00 0.00E+00
*/
A = 0.325e14L * unitA_1.get_SI_factor();
k.push_back(A);
/*
! Keyser, J. Phys. Chem. 92:1193 (1988)
HO2+OH=H2O+O2 2.890E+13 0.00 -4.970E+02
*/
A = 2.890e13L * unitA_1.get_SI_factor();
Ea = -4.97e2L * unitEa_cal.get_SI_factor();
k.push_back(Arrh(T,A,Ea));
//! ***************Formation and Consumption of H2O2******************
/*
! Hippler et al., J. Chem. Phys. 93:1755 (1990)
HO2+HO2=H2O2+O2 4.200e+14 0.00 1.1982e+04
DUPLICATE
HO2+HO2=H2O2+O2 1.300e+11 0.00 -1.6293e+3
DUPLICATE
*/
A = 4.200e14L * unitA_1.get_SI_factor();
Ea = 1.1982e4L * unitEa_cal.get_SI_factor();
Scalar A2 = 1.300e11L * unitA_1.get_SI_factor();
Scalar Ea2 = -1.6293e3L * unitEa_cal.get_SI_factor();
k.push_back(Arrh(T,A,Ea) + Arrh(T,A2,Ea2));
/*
! Brouwer et al., J. Chem. Phys. 86:6171 (1987) for kinf
! Warnatz, J. in Combustion chemistry (1984) for k0
H2O2(+M)=OH+OH(+M) 2.951e+14 0.00 4.843E+04
LOW/1.202E+17 0.00 4.55E+04/
TROE/0.5 1E-30 1E+30/
H2/2.5/ H2O/12/
*/
A = 1.202e17L * unitA_1.get_SI_factor();
Ea = 4.55e4L * unitEa_cal.get_SI_factor();
k0 = Arrh(T,A,Ea);
A = 2.951e14L * unitA_0.get_SI_factor();
Ea = 4.843e4L * unitEa_cal.get_SI_factor();
M = tot_dens + 6.25e-3;
kinf = Arrh(T,A,Ea);
Pr = M * k0/kinf;
Fc = FcentTroe(T,(Scalar)0.5L,(Scalar)1e-30L,(Scalar)1e30L);
k.push_back(k0 / (1.L/M + k0/kinf) * FTroe(Fc,Pr));
//
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
H2O2+H=H2O+OH 0.241E+14 0.00 0.397E+04
*/
A = 0.241e14L * unitA_1.get_SI_factor();
Ea = 0.397e4L * unitEa_cal.get_SI_factor();
k.push_back(Arrh(T,A,Ea));
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
H2O2+H=HO2+H2 0.482E+14 0.00 0.795E+04
*/
A = 0.482e14L * unitA_1.get_SI_factor();
Ea = 0.795e4L * unitEa_cal.get_SI_factor();
k.push_back(Arrh(T,A,Ea));
/*
! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
H2O2+O=OH+HO2 9.550E+06 2.00 3.970E+03
*/
A = 9.550e6L * unitA_1.get_SI_factor();
b = 2.00;
Ea = 3.970e3L * unitEa_cal.get_SI_factor();
k.push_back(Kooij(T,A,b,Ea));
/*
! Hippler and Troe, J. Chem. Phys. Lett. 192:333 (1992)
H2O2+OH=HO2+H2O 1.000E+12 0.00 0.000
DUPLICATE
H2O2+OH=HO2+H2O 5.800E+14 0.00 9.557E+03
DUPLICATE
*/
A = 1.000e12L * unitA_1.get_SI_factor();
Ea = 0.000L * unitEa_cal.get_SI_factor();
A2 = 5.800e14L * unitA_1.get_SI_factor();
Ea2 = 9.557e3L * unitEa_cal.get_SI_factor();
k.push_back(Arrh(T,A,Ea) + Arrh(T,A2,Ea2));
/*! made up for rev test
CH3 + H <=> CH4 1e12 1.2 3.125e4
REV/ 1e8 1.2 3.5e3/
*/
A = 1e12 * unitA_1.get_SI_factor();
b = 1.2;
Ea = 3.125e4 * unitEa_cal.get_SI_factor();
k.push_back(Kooij(T,A,b,Ea));
A = 1e8 * unitA_0.get_SI_factor();
b = 0.8;
Ea = 3.5e3 * unitEa_cal.get_SI_factor();
k.push_back(Kooij(T,A,b,Ea));
const Scalar tol = (std::numeric_limits<Scalar>::epsilon() < 1e-17L)?7e-16L:
std::numeric_limits<Scalar>::epsilon() * 100;
int return_flag(0);
if(reaction_set.n_reactions() != k.size())
{
std::cerr << reaction_set << std::endl;
std::cerr << "Not the right number of reactions" << std::endl;
std::cerr << reaction_set.n_reactions() << " instead of " << k.size() << std::endl;
return_flag = 1;
}
{
for(unsigned int ir = 0; ir < k.size(); ir++)
{
const Antioch::Reaction<Scalar> * reac = &reaction_set.reaction(ir);
if(std::abs(k[ir] - reac->compute_forward_rate_coefficient(molar_densities,T))/k[ir] > tol)
{
std::cout << *reac << std::endl;
std::cout << std::scientific << std::setprecision(16)
<< "Error in kinetics comparison\n"
<< "reaction #" << ir << "\n"
<< "temperature: " << T << " K" << "\n"
<< "theory: " << k[ir] << "\n"
<< "calculated: " << reac->compute_forward_rate_coefficient(molar_densities,T) << "\n"
<< "relative error = " << std::abs(k[ir] - reac->compute_forward_rate_coefficient(molar_densities,T))/k[ir] << "\n"
<< "tolerance = " << tol
<< std::endl;
return_flag = 1;
}
}
}
return return_flag;
}
int tester(const std::string &root_name)
{
std::vector<std::string> species_str_list;
species_str_list.push_back( "N2" );
species_str_list.push_back( "O2" );
species_str_list.push_back( "N" );
species_str_list.push_back( "O" );
species_str_list.push_back( "NO" );
species_str_list.push_back( "C" );
species_str_list.push_back( "C2" );
species_str_list.push_back( "CN" );
species_str_list.push_back( "CH4" );
species_str_list.push_back( "CH3" );
species_str_list.push_back( "H" );
unsigned int n_species = species_str_list.size();
Antioch::ChemicalMixture<Scalar> chem_mixture( species_str_list );
Antioch::ReactionSet<Scalar> reaction_set( chem_mixture );
Antioch::read_reaction_set_data_xml<Scalar>( root_name + "/test_parsing.xml", true, reaction_set );
//photochemistry set here
std::vector<Scalar> hv,lambda;
std::ifstream solar_flux(root_name + "/solar_flux.dat");
std::string line;
//// the unit management here is tedious and useless, but it's got
// all the steps, if ever someone needs a reference
getline(solar_flux,line);
Antioch::Units<Scalar> solar_wave("nm");
Antioch::Units<Scalar> solar_irra("W/m2/nm");
Antioch::Units<Scalar> i_unit = solar_irra - (Antioch::Constants::Planck_constant_unit<Scalar>() + Antioch::Constants::light_celerity_unit<Scalar>() - solar_wave); //photons.s-1 = irradiance/(h*c/lambda)
i_unit += Antioch::Units<Scalar>("nm"); //supress bin in unit calculations
while(!solar_flux.eof())
{
Scalar l,i,di;
solar_flux >> l >> i >> di;
hv.push_back(i /(Antioch::Constants::Planck_constant<Scalar>() * Antioch::Constants::light_celerity<Scalar>() / l) // irr/(h*c/lambda): power -> number of photons.s-1
* i_unit.get_SI_factor()); //SI for cs, keep nm for bin
lambda.push_back(l * solar_wave.factor_to_some_unit("nm")); //nm
if(lambda.size() == 796)break;
}
solar_flux.close();
std::vector<Scalar> CH4_s,CH4_lambda;
std::ifstream CH4_file(root_name + "/CH4_hv_cs.dat");
Scalar T = 2000.L;
Scalar Tr = 1.;
Antioch::Units<Scalar> unitA_m1("kmol/m3/s"),unitA_0("s-1"),unitA_1("m3/kmol/s"),unitA_2("m6/kmol2/s");
Scalar Rcal = Antioch::Constants::R_universal<Scalar>() * Antioch::Constants::R_universal_unit<Scalar>().factor_to_some_unit("cal/mol/K");
getline(CH4_file,line);
Antioch::Units<Scalar> cs_input("cm2");
Antioch::Units<Scalar> lambda_input("ang");
Scalar factor_cs = cs_input.get_SI_factor() / lambda_input.factor_to_some_unit("nm");
while(!CH4_file.eof())
{
Scalar l,s;
CH4_file >> l >> s;
CH4_s.push_back(s * factor_cs);
CH4_lambda.push_back(l * lambda_input.factor_to_some_unit("nm"));
if(CH4_s.size() == 137)break;
}
CH4_file.close();
Antioch::ParticleFlux<std::vector<Scalar> > photons(lambda,hv);
Antioch::KineticsConditions<Scalar,std::vector<Scalar> > conditions(T);
//
// Molar densities
std::vector<Scalar> molar_densities(n_species,5e-4);
Scalar tot_dens((Scalar)n_species * 5e-4);
///Elementary, + Kooij - Arrhenius conversion tested
std::vector<Scalar> k;
Scalar A,beta,Ea,D;
// N2 -> 2 N
A = 7e18 * unitA_0.get_SI_factor();
beta = -1.6;
k.push_back(HE(T,A,beta));
// O2 -> 2 O
A = 2e18 * unitA_0.get_SI_factor();
D = -5e-3;
k.push_back(Bert(T,A,D));
//NO -> N + O
A = 5e12 * unitA_0.get_SI_factor();
Ea = 149943.0;
k.push_back(Arrh(T,A,Ea,Rcal));
beta = 0.42;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal));
//N2 + O -> NO + N
A = 5.7e9 * unitA_1.get_SI_factor();
beta = 0.42;
k.push_back(BHE(T,A,beta,D));
//NO + O -> NO + N
A = 8.4e9 * unitA_1.get_SI_factor();
beta = 0.4;
Ea = 38526.0;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal));
k.push_back(Arrh(T,A,Ea,Rcal));
//C2 -> 2 C
A = 3.7e11 * unitA_0.get_SI_factor();
beta = -0.42;
// Ea = 138812.8; // cal/mol
Ea = 69900; // K
k.push_back(Kooij(T,A,beta,Ea,Tr,Scalar(1)));
//CN -> C + N
A = 2.5e11 * unitA_0.get_SI_factor();
beta = 0.40;
Ea = 174240.9;
D = 0.05;
k.push_back(VH(T,A,beta,Ea,D,Tr,Rcal));
///Duplicate
Scalar A2,beta2,Ea2,D2,A3,beta3,Ea3,D3,A4,Ea4;
// N2 -> 2 N
A = 7e18 * unitA_0.get_SI_factor();
beta = -1.6;
A2 = 5e17 * unitA_0.get_SI_factor();
beta2 = 0.5;
A3 = 3e18 * unitA_0.get_SI_factor();
beta3 = -0.6;
k.push_back(HE(T,A,beta) + HE(T,A2,beta2) + HE(T,A3,beta3));
// O2 -> 2 O
A = 2e18 * unitA_0.get_SI_factor();
D = -5e-2;
A2 = 2e+16 * unitA_0.get_SI_factor();
D2 = 0.003;
k.push_back(Bert(T,A,D) + Bert(T,A2,D2));
// NO -> N + O
A = 5e+12 * unitA_0.get_SI_factor();
Ea = 149943.0;
A2 = 3.5e+10 * unitA_0.get_SI_factor();
Ea2 = 1943.0;
A3 = 1.5e+8 * unitA_0.get_SI_factor();
Ea3 = 149.0;
A4 = 5.5e+8 * unitA_0.get_SI_factor();
Ea4 = 943.0;
k.push_back(Arrh(T,A,Ea,Rcal) + Arrh(T,A2,Ea2,Rcal) + Arrh(T,A3,Ea3,Rcal) + Arrh(T,A4,Ea4,Rcal));
// N2 + O -> NO + N
A = 5.7e+9 * unitA_1.get_SI_factor();
beta = 0.42;
D = -5e-3;
A2 = 7e+7 * unitA_1.get_SI_factor();
beta2 = 0.5;
D2 = 2.5e-5;
k.push_back(BHE(T,A,beta,D) + BHE(T,A2,beta2,D2));
//NO + O -> NO + N
A = 8.4e+09 * unitA_1.get_SI_factor();
beta = 0.40;
Ea = 38526.0;
A2 = 4e+07 * unitA_1.get_SI_factor();
beta2 = 0.50;
Ea2 = 40500.0;
A3 = 5e+10 * unitA_1.get_SI_factor();
beta3 = 0.10;
Ea3 = 15000.0;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) + Kooij(T,A2,beta2,Ea2,Tr,Rcal) + Kooij(T,A3,beta3,Ea3,Tr,Rcal));
//C2 -> 2 C
A = 3.7e+11 * unitA_0.get_SI_factor();
beta = -0.42;
Ea = 138812.8;
A2 = 5.0e+10 * unitA_0.get_SI_factor();
beta2 = 1.32;
Ea2 = 150500.8;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) + Kooij(T,A2,beta2,Ea2,Tr,Rcal));
//CN -> C + N
A = 2.5e+11 * unitA_0.get_SI_factor();
beta = 0.40;
D = -5e-3;
Ea = 174240.9;
A2 = 5e+10 * unitA_0.get_SI_factor();
beta2 = 0.50;
D2 = -1.5e-2;
Ea2 = 4240.9;
A3 = 3.2e+10 * unitA_0.get_SI_factor();
beta3 = 1.20;
D3 = -2.5e-5;
Ea3 = 174.9;
k.push_back(VH(T,A,beta,Ea,D,Tr,Rcal) + VH(T,A2,beta2,Ea2,D2,Tr,Rcal) + VH(T,A3,beta3,Ea3,D3,Tr,Rcal));
//three body
// N2 -> 2 N
A = 7e18 * unitA_1.get_SI_factor();
beta = -1.6;
Ea = 149943.0;
k.push_back(HE(T,A,beta) * (Scalar(n_species) - 2. + 4.2857 + 4.2857) * 5e-4);
// O2 -> 2 O
A = 2e18 * unitA_1.get_SI_factor();
D = -5e-3;
k.push_back(Bert(T,A,D) * (Scalar(n_species) - 2. + 5.0 + 5.0) * 5e-4);
//NO -> N + O
A = 5e12 * unitA_1.get_SI_factor();
k.push_back(Arrh(T,A,Ea,Rcal) * (Scalar(n_species) - 3. + 22.0 + 22.0 + 22.0) * 5e-4);
//N2 + O -> NO + N
A = 5.7e9 * unitA_2.get_SI_factor();
beta = 0.42;
D = -5e-3;
k.push_back(BHE(T,A,beta,D) * (Scalar(n_species) - 3. + 22.0 + 22.0 + 22.0) * 5e-4);
//NO + O -> NO + N
A = 8.4e9 * unitA_2.get_SI_factor();
beta = 0.4;
Ea = 38526.0;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) * (Scalar(n_species) - 3. + 22.0 + 22.0 + 22.0) * 5e-4);
//C2 -> 2 C
A = 3.7e11 * unitA_1.get_SI_factor();
beta = -0.42;
Ea = 138812.8;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) * Scalar(n_species) * 5e-4);
//CN -> C + N
A = 2.5e11 * unitA_1.get_SI_factor();
beta = 0.40;
Ea = 729372.4;
D = 5e-3;
k.push_back(VH(T,A,beta,Ea,D,Tr,Rcal) * Scalar(n_species) * 5e-4);
///Lindemann Falloff
// falloff is k(T,[M]) = k0*[M]/(1 + [M]*k0/kinf) * F = k0 * ([M]^-1 + k0 * kinf^-1)^-1 * F
// F = 1
// N2 -> 2 N
A = 7e18 * unitA_1.get_SI_factor();
beta = -1.6;
A2 = 5e15 * unitA_0.get_SI_factor();
beta2 = 0.5;
k.push_back(HE(T,A,beta) / (1./tot_dens + HE(T,A,beta)/HE(T,A2,beta2)) );
// O2 -> 2 O
A = 5e17 * unitA_1.get_SI_factor();
D = -2.5e-5;
A2 = 2e18 * unitA_0.get_SI_factor();
D2 = -5e-3;
k.push_back(Bert(T,A,D) / (1./tot_dens + Bert(T,A,D)/Bert(T,A2,D2)) );
//NO -> N + O
A = 5.e+12 * unitA_1.get_SI_factor();
Ea = 149943.0;
A2 = 3e+15 * unitA_0.get_SI_factor();
Ea2 = 200000.0;
k.push_back(Arrh(T,A,Ea,Rcal) / (1./tot_dens + Arrh(T,A,Ea,Rcal)/Arrh(T,A2,Ea2,Rcal)) );
//N2 + O -> NO + N
A = 5e+9 * unitA_2.get_SI_factor();
beta = 0.6;
D = -5e-4;
A2 = 5.7e+9 * unitA_1.get_SI_factor();
beta2 = -0.42;
D2 = -5e-3;
k.push_back(BHE(T,A,beta,D) / (1./tot_dens + BHE(T,A,beta,D)/BHE(T,A2,beta2,D2)) );
//NO + O -> NO + N
A = 8.4e+09 * unitA_2.get_SI_factor();
beta = 0.40;
Ea = 38526.0;
A2 = 8.4e+05 * unitA_1.get_SI_factor();
beta2 = 0.02;
Ea2 = 3526.0;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) / (1./tot_dens + Kooij(T,A,beta,Ea,Tr,Rcal)/Kooij(T,A2,beta2,Ea2,Tr,Rcal)) );
//C2 -> 2 C
A = 3.7e+11 * unitA_1.get_SI_factor();
beta = -0.42;
Ea = 138812.8;
A2 = 3.7e+12 * unitA_0.get_SI_factor();
beta2 = -0.52;
Ea2 = 135000.8;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) / (1./tot_dens + Kooij(T,A,beta,Ea,Tr,Rcal)/Kooij(T,A2,beta2,Ea2,Tr,Rcal)) );
//CN -> C + N
A = 5e+10 * unitA_1.get_SI_factor();
beta = -0.10;
D = 1.5e-3;
Ea = 150240.9;
A2 = 2.5e+11 * unitA_0.get_SI_factor();
beta2 = 0.40;
D2 = -0.005;
Ea2 = 174240.9;
k.push_back(VH(T,A,beta,Ea,D,Tr,Rcal) / (1./tot_dens + VH(T,A,beta,Ea,D,Tr,Rcal)/VH(T,A2,beta2,Ea2,D2,Tr,Rcal)) );
//Troe falloff
//falloff is k(T,[M]) = k0*[M]/(1 + [M]*k0/kinf) * F = k0 * ([M]^-1 + k0 * kinf^-1)^-1 * F
// F is complicated...
Scalar Pr,k0,kinf;
Scalar Fc,alpha,T1,T2,T3;
alpha = 0.562;
T1 = 5836;
T2 = 8552;
T3 = 91;
Fc = FcentTroe(T,alpha,T3,T1,T2);
// N2 -> 2 N
A = 7.e+18 * unitA_1.get_SI_factor();
beta = -1.6;
A2 = 5.e+15 * unitA_0.get_SI_factor();
beta2 = 0.5;
k0 = HE(T,A,beta);
kinf = HE(T,A2,beta2);
Pr = tot_dens * k0/kinf;
k.push_back(k0 / (1./tot_dens + k0/kinf) * FTroe(Fc,Pr));
// O2 -> 2 O
A = 5e17 * unitA_1.get_SI_factor();
D = -2.5e-5;
A2 = 2e18 * unitA_0.get_SI_factor();
D2 = -5e-3;
k0 = Bert(T,A,D);
kinf = Bert(T,A2,D2);
Pr = tot_dens * k0/kinf;
k.push_back(k0 / (1./tot_dens + k0/kinf) * FTroe(Fc,Pr));
//NO -> N + O
A = 5.e+12 * unitA_1.get_SI_factor();
Ea = 149943.0;
A2 = 3e+15 * unitA_0.get_SI_factor();
Ea2 = 200000.0;
k0 = Arrh(T,A,Ea,Rcal);
kinf = Arrh(T,A2,Ea2,Rcal);
Pr = tot_dens * k0/kinf;
k.push_back(k0 / (1./tot_dens + k0/kinf) * FTroe(Fc,Pr));
//N2 + O -> NO + N
A = 5e+9 * unitA_2.get_SI_factor();
beta = 0.6;
D = -5e-4;
A2 = 5.7e+9 * unitA_1.get_SI_factor();
beta2 = -0.42;
D2 = -5e-3;
k0 = BHE(T,A,beta,D);
kinf = BHE(T,A2,beta2,D2);
Pr = tot_dens * k0/kinf;
k.push_back(k0 / (1./tot_dens + k0/kinf) * FTroe(Fc,Pr));
//NO + O -> NO + N
A = 8.4e+09 * unitA_2.get_SI_factor();
beta = 0.40;
Ea = 38526.0;
A2 = 8.4e+05 * unitA_1.get_SI_factor();
beta2 = 0.02;
Ea2 = 3526.0;
k0 = Kooij(T,A,beta,Ea,Tr,Rcal);
kinf = Kooij(T,A2,beta2,Ea2,Tr,Rcal);
Pr = tot_dens * k0/kinf;
k.push_back(k0 / (1./tot_dens + k0/kinf) * FTroe(Fc,Pr));
//C2 -> 2 C
A = 3.7e+11 * unitA_1.get_SI_factor();
beta = -0.42;
Ea = 138812.8;
A2 = 3.7e+12 * unitA_0.get_SI_factor();
beta2 = -0.52;
Ea2 = 135000.8;
k0 = Kooij(T,A,beta,Ea,Tr,Rcal);
kinf = Kooij(T,A2,beta2,Ea2,Tr,Rcal);
Pr = tot_dens * k0/kinf;
k.push_back(k0 / (1./tot_dens + k0/kinf) * FTroe(Fc,Pr));
//CN -> C + N
A = 5e+10 * unitA_1.get_SI_factor();
beta = -0.10;
D = 1.5e-3;
Ea = 150240.9;
A2 = 2.5e+11 * unitA_0.get_SI_factor();
beta2 = 0.40;
D2 = -0.005;
Ea2 = 174240.9;
k0 = VH(T,A,beta,Ea,D,Tr,Rcal);
kinf = VH(T,A2,beta2,Ea2,D2,Tr,Rcal);
Pr = tot_dens * k0/kinf;
k.push_back(k0 / (1./tot_dens + k0/kinf) * FTroe(Fc,Pr));
//
//photochemistry
k.push_back(k_photo(lambda,hv,CH4_lambda,CH4_s));
conditions.add_particle_flux(photons,k.size()-1);
//Constant
k.push_back(2.5e11);
const Scalar tol = (std::numeric_limits<Scalar>::epsilon() < 1e-17L)?
std::numeric_limits<Scalar>::epsilon() * 5000:
std::numeric_limits<Scalar>::epsilon() * 100;
int return_flag(0);
for(unsigned int ir = 0; ir < k.size(); ir++)
{
const Antioch::Reaction<Scalar> * reac = &reaction_set.reaction(ir);
if(std::abs(k[ir] - reac->compute_forward_rate_coefficient(molar_densities,conditions))/k[ir] > tol)
{
std::cout << *reac << std::endl;
std::cout << std::scientific << std::setprecision(16)
<< "Error in kinetics comparison\n"
<< "reaction #" << ir << "\n"
<< "temperature: " << T << " K" << "\n"
<< "theory: " << k[ir] << "\n"
<< "calculated: " << reac->compute_forward_rate_coefficient(molar_densities,conditions) << "\n"
<< "relative error = " << std::abs(k[ir] - reac->compute_forward_rate_coefficient(molar_densities,conditions))/k[ir] << "\n"
<< "tolerance = " << tol
<< std::endl;
return_flag = 1;
}
}
return return_flag;
}
int tester(const std::string &input_name)
{
std::vector<std::string> species_str_list;
species_str_list.push_back( "N2" );
species_str_list.push_back( "O2" );
species_str_list.push_back( "N" );
species_str_list.push_back( "O" );
species_str_list.push_back( "NO" );
species_str_list.push_back( "C" );
species_str_list.push_back( "C2" );
species_str_list.push_back( "CN" );
unsigned int n_species = species_str_list.size();
Antioch::ChemicalMixture<Scalar> chem_mixture( species_str_list );
Antioch::ReactionSet<Scalar> reaction_set( chem_mixture );
Antioch::read_reaction_set_data_xml<Scalar>( input_name, true, reaction_set );
Scalar T = 2000.L;
Scalar Tr = 1.;
Scalar Rcal = 1.9858775;
// Molar densities
std::vector<Scalar> molar_densities(n_species,5e-4);
///Elementary, + Kooij - Arrhenius conversion tested
std::vector<Scalar> k;
Scalar A,beta,Ea,D;
A = 7e18;
beta = -1.6;
k.push_back(HE(T,A,beta));
A = 2e18;
D = -5e-3;
k.push_back(Bert(T,A,D));
A = 5e12;
Ea = 149943.0;
k.push_back(Arrh(T,A,Ea,Rcal));
beta = 0.42;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal));
A = 5.7e9;
beta = 0.42;
k.push_back(BHE(T,A,beta,D));
A = 8.4e9;
beta = 0.4;
Ea = 38526.0;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal));
k.push_back(Arrh(T,A,Ea,Rcal));
A = 3.7e11;
beta = -0.42;
Ea = 138812.8;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal));
A = 2.5e11;
beta = 0.40;
Ea = 174240.9;
D = 0.05;
k.push_back(VH(T,A,beta,Ea,D,Tr,Rcal));
///Duplicate
Scalar A2,beta2,Ea2,D2,A3,beta3,Ea3,D3,A4,Ea4;
A = 7e18;
beta = -1.6;
A2 = 5e17;
beta2 = 0.5;
A3 = 3e18;
beta3 = -0.6;
k.push_back(HE(T,A,beta) + HE(T,A2,beta2) + HE(T,A3,beta3));
A = 2e18;
D = -5e-2;
A2 = 2e+16;
D2 = 0.003;
k.push_back(Bert(T,A,D) + Bert(T,A2,D2));
A = 5e+12;
Ea = 149943.0;
A2 = 3.5e+10;
Ea2 = 1943.0;
A3 = 1.5e+8;
Ea3 = 149.0;
A4 = 5.5e+8;
Ea4 = 943.0;
k.push_back(Arrh(T,A,Ea,Rcal) + Arrh(T,A2,Ea2,Rcal) + Arrh(T,A3,Ea3,Rcal) + Arrh(T,A4,Ea4,Rcal));
A = 5.7e+9;
beta = 0.42;
D = -5e-3;
A2 = 7e+7;
beta2 = 0.5;
D2 = 2.5e-5;
k.push_back(BHE(T,A,beta,D) + BHE(T,A2,beta2,D2));
A = 8.4e+09;
beta = 0.40;
Ea = 38526.0;
A2 = 4e+07;
beta2 = 0.50;
Ea2 = 40500.0;
A3 = 5e+10;
beta3 = 0.10;
Ea3 = 15000.0;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) + Kooij(T,A2,beta2,Ea2,Tr,Rcal) + Kooij(T,A3,beta3,Ea3,Tr,Rcal));
A = 3.7e+11;
beta = -0.42;
Ea = 138812.8;
A2 = 5.0e+10;
beta2 = 1.32;
Ea2 = 150500.8;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) + Kooij(T,A2,beta2,Ea2,Tr,Rcal));
A = 2.5e+11;
beta = 0.40;
D = -5e-3;
Ea = 174240.9;
A2 = 5e+10;
beta2 = 0.50;
D2 = -1.5e-2;
Ea2 = 4240.9;
A3 = 3.2e+10;
beta3 = 1.20;
D3 = -2.5e-5;
Ea3 = 174.9;
k.push_back(VH(T,A,beta,Ea,D,Tr,Rcal) + VH(T,A2,beta2,Ea2,D2,Tr,Rcal) + VH(T,A3,beta3,Ea3,D3,Tr,Rcal));
//three body
A = 7e18;
beta = -1.6;
Ea = 149943.0;
k.push_back(HE(T,A,beta) * (Scalar(n_species) - 2. + 4.2857 + 4.2857) * 5e-4);
A = 2e18;
D = -5e-3;
k.push_back(Bert(T,A,D) * (Scalar(n_species) - 2. + 5.0 + 5.0) * 5e-4);
A = 5e12;
k.push_back(Arrh(T,A,Ea,Rcal) * (Scalar(n_species) - 3. + 22.0 + 22.0 + 22.0) * 5e-4);
A = 5.7e9;
beta = 0.42;
D = -5e-3;
k.push_back(BHE(T,A,beta,D) * (Scalar(n_species) - 3. + 22.0 + 22.0 + 22.0) * 5e-4);
A = 8.4e9;
beta = 0.4;
Ea = 38526.0;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) * (Scalar(n_species) - 3. + 22.0 + 22.0 + 22.0) * 5e-4);
A = 3.7e11;
beta = -0.42;
Ea = 138812.8;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) * Scalar(n_species) * 5e-4);
A = 2.5e11;
beta = 0.40;
Ea = 729372.4;
D = 5e-3;
k.push_back(VH(T,A,beta,Ea,D) * Scalar(n_species) * 5e-4);
///Lindemann Falloff
// falloff is k(T,[M]) = k0*[M]/(1 + [M]*k0/kinf) * F = k0 * ([M]^-1 + k0 * kinf^-1)^-1 * F
// F = 1
A = 7e18;
beta = -1.6;
A2 = 5e15;
beta2 = 0.5;
k.push_back(HE(T,A,beta) / (1./4e-3 + HE(T,A,beta)/HE(T,A2,beta2)) );
A = 5e17;
D = -2.5e-5;
A2 = 2e18;
D2 = -5e-3;
k.push_back(Bert(T,A,D) / (1./4e-3 + Bert(T,A,D)/Bert(T,A2,D2)) );
A = 5.e+12;
Ea = 149943.0;
A2 = 3e+15;
Ea2 = 200000.0;
k.push_back(Arrh(T,A,Ea,Rcal) / (1./4e-3 + Arrh(T,A,Ea,Rcal)/Arrh(T,A2,Ea2,Rcal)) );
A = 5e+9;
beta = 0.6;
D = -5e-4;
A2 = 5.7e+9;
beta2 = -0.42;
D2 = -5e-3;
k.push_back(BHE(T,A,beta,D) / (1./4e-3 + BHE(T,A,beta,D)/BHE(T,A2,beta2,D2)) );
A = 8.4e+09;
beta = 0.40;
Ea = 38526.0;
A2 = 8.4e+05;
beta2 = 0.02;
Ea2 = 3526.0;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) / (1./4e-3 + Kooij(T,A,beta,Ea,Tr,Rcal)/Kooij(T,A2,beta2,Ea2,Tr,Rcal)) );
A = 3.7e+11;
beta = -0.42;
Ea = 138812.8;
A2 = 3.7e+12;
beta2 = -0.52;
Ea2 = 135000.8;
k.push_back(Kooij(T,A,beta,Ea,Tr,Rcal) / (1./4e-3 + Kooij(T,A,beta,Ea,Tr,Rcal)/Kooij(T,A2,beta2,Ea2,Tr,Rcal)) );
A = 5e+10;
beta = -0.10;
D = 1.5e-3;
Ea = 150240.9;
A2 = 2.5e+11;
beta2 = 0.40;
D2 = -0.005;
Ea2 = 174240.9;
k.push_back(VH(T,A,beta,Ea,D,Tr,Rcal) / (1./4e-3 + VH(T,A,beta,Ea,D,Tr,Rcal)/VH(T,A2,beta2,Ea2,D2,Tr,Rcal)) );
//Troe falloff
//falloff is k(T,[M]) = k0*[M]/(1 + [M]*k0/kinf) * F = k0 * ([M]^-1 + k0 * kinf^-1)^-1 * F
// F is complicated...
Scalar Pr,k0,kinf;
Scalar Fc,alpha,T1,T2,T3;
alpha = 0.562;
T1 = 5836;
T2 = 8552;
T3 = 91;
Fc = FcentTroe(T,alpha,T3,T1,T2);
A = 7.e+18;
beta = -1.6;
A2 = 5.e+15;
beta2 = 0.5;
k0 = HE(T,A,beta);
kinf = HE(T,A2,beta2);
Pr = 4e-3 * k0/kinf;
k.push_back(k0 / (1./4e-3 + k0/kinf) * FTroe(Fc,Pr));
A = 5e17;
D = -2.5e-5;
A2 = 2e18;
D2 = -5e-3;
k0 = Bert(T,A,D);
kinf = Bert(T,A2,D2);
Pr = 4e-3 * k0/kinf;
k.push_back(k0 / (1./4e-3 + k0/kinf) * FTroe(Fc,Pr));
A = 5.e+12;
Ea = 149943.0;
A2 = 3e+15;
Ea2 = 200000.0;
k0 = Arrh(T,A,Ea,Rcal);
kinf = Arrh(T,A2,Ea2,Rcal);
Pr = 4e-3 * k0/kinf;
k.push_back(k0 / (1./4e-3 + k0/kinf) * FTroe(Fc,Pr));
A = 5e+9;
beta = 0.6;
D = -5e-4;
A2 = 5.7e+9;
beta2 = -0.42;
D2 = -5e-3;
k0 = BHE(T,A,beta,D);
kinf = BHE(T,A2,beta2,D2);
Pr = 4e-3 * k0/kinf;
k.push_back(k0 / (1./4e-3 + k0/kinf) * FTroe(Fc,Pr));
A = 8.4e+09;
beta = 0.40;
Ea = 38526.0;
A2 = 8.4e+05;
beta2 = 0.02;
Ea2 = 3526.0;
k0 = Kooij(T,A,beta,Ea,Tr,Rcal);
kinf = Kooij(T,A2,beta2,Ea2,Tr,Rcal);
Pr = 4e-3 * k0/kinf;
k.push_back(k0 / (1./4e-3 + k0/kinf) * FTroe(Fc,Pr));
A = 3.7e+11;
beta = -0.42;
Ea = 138812.8;
A2 = 3.7e+12;
beta2 = -0.52;
Ea2 = 135000.8;
k0 = Kooij(T,A,beta,Ea,Tr,Rcal);
kinf = Kooij(T,A2,beta2,Ea2,Tr,Rcal);
Pr = 4e-3 * k0/kinf;
k.push_back(k0 / (1./4e-3 + k0/kinf) * FTroe(Fc,Pr));
A = 5e+10;
beta = -0.10;
D = 1.5e-3;
Ea = 150240.9;
A2 = 2.5e+11;
beta2 = 0.40;
D2 = -0.005;
Ea2 = 174240.9;
k0 = VH(T,A,beta,Ea,D,Tr,Rcal);
kinf = VH(T,A2,beta2,Ea2,D2,Tr,Rcal);
Pr = 4e-3 * k0/kinf;
k.push_back(k0 / (1./4e-3 + k0/kinf) * FTroe(Fc,Pr));
const Scalar tol = std::numeric_limits<Scalar>::epsilon() * 100;
int return_flag(0);
for(unsigned int ir = 0; ir < k.size(); ir++)
{
const Antioch::Reaction<Scalar> * reac = &reaction_set.reaction(ir);
if(std::abs(k[ir] - reac->compute_forward_rate_coefficient(molar_densities,T))/k[ir] > tol)
{
std::cout << std::scientific << std::setprecision(16)
<< "Error in kinetics comparison\n"
<< "reaction #: " << ir << "\n"
<< "theory: " << k[ir] << "\n"
<< "calculated: " << reac->compute_forward_rate_coefficient(molar_densities,T) << "\n"
<< "relative error = " << std::abs(k[ir] - reac->compute_forward_rate_coefficient(molar_densities,T))/k[ir] << "\n"
<< "tolerance = " << tol
<< std::endl;
return_flag = 1;
}
}
return return_flag;
}
