165 lines
6.2 KiB
C++
165 lines
6.2 KiB
C++
#include "gtest/gtest.h"
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#include "cantera/base/Units.h"
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#include "cantera/IdealGasMix.h"
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using namespace Cantera;
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TEST(Reaction, ElementaryFromYaml)
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{
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// @TODO: Use of XML input files in these tests of the YAML format needs to
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// be eliminated before we can deprecate the XML format.
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IdealGasMix gas("gri30.xml");
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AnyMap rxn = AnyMap::fromYamlString(
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"{equation: N + NO <=> N2 + O,"
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" rate-constant: [-2.70000E+13 cm^3/mol/s, 0, 355 cal/mol],"
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" negative-A: true}");
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auto R = newReaction(rxn, gas);
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EXPECT_EQ(R->reactants.at("NO"), 1);
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EXPECT_EQ(R->products.at("N2"), 1);
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EXPECT_EQ(R->reaction_type, ELEMENTARY_RXN);
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auto ER = dynamic_cast<ElementaryReaction&>(*R);
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EXPECT_DOUBLE_EQ(ER.rate.preExponentialFactor(), -2.7e10);
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EXPECT_DOUBLE_EQ(ER.rate.activationEnergy_R(), 355 / GasConst_cal_mol_K);
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EXPECT_TRUE(ER.allow_negative_pre_exponential_factor);
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EXPECT_FALSE(ER.allow_negative_orders);
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}
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TEST(Reaction, ThreeBodyFromYaml1)
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{
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IdealGasMix gas("gri30.xml");
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AnyMap rxn = AnyMap::fromYamlString(
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"{equation: 2 O + M <=> O2 + M,"
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" type: three-body,"
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" rate-constant: [1.20000E+17 cm^6/mol^2/s, -1, 0],"
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" efficiencies: {AR: 0.83, H2O: 5}}");
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auto R = newReaction(rxn, gas);
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EXPECT_EQ(R->reactants.count("M"), (size_t) 0);
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auto TBR = dynamic_cast<ThreeBodyReaction&>(*R);
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EXPECT_DOUBLE_EQ(TBR.rate.preExponentialFactor(), 1.2e11);
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EXPECT_DOUBLE_EQ(TBR.third_body.efficiencies["H2O"], 5.0);
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EXPECT_DOUBLE_EQ(TBR.third_body.default_efficiency, 1.0);
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}
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TEST(Reaction, ThreeBodyFromYaml2)
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{
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IdealGasMix gas("gri30.xml");
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AnyMap rxn = AnyMap::fromYamlString(
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"{equation: 2 O <=> O2," // Missing "M" on each side of the equation
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" type: three-body,"
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" rate-constant: [1.20000E+17, -1, 0]}");
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EXPECT_THROW(newReaction(rxn, gas), CanteraError);
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}
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TEST(Reaction, FalloffFromYaml1)
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{
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IdealGasMix gas("gri30.xml");
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AnyMap rxn = AnyMap::fromYamlString(
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"{equation: N2O (+M) <=> N2 + O (+ M),"
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" type: falloff,"
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" high-P-rate-constant: [7.91000E+10, 0, 56020],"
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" low-P-rate-constant: [6.37000E+14, 0, 56640],"
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" SRI: {A: 1.1, B: 700.0, C: 1234.0, D: 56.0, E: 0.7},"
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" efficiencies: {AR: 0.625}}");
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auto R = newReaction(rxn, gas);
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auto FR = dynamic_cast<FalloffReaction&>(*R);
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EXPECT_DOUBLE_EQ(FR.third_body.efficiency("AR"), 0.625);
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EXPECT_DOUBLE_EQ(FR.third_body.efficiency("N2"), 1.0);
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}
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TEST(Reaction, FalloffFromYaml2)
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{
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IdealGasMix gas("gri30.xml");
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AnyMap rxn = AnyMap::fromYamlString(
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"{equation: H + CH2 (+ N2) <=> CH3 (+N2),"
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" type: falloff,"
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" high-P-rate-constant: [6.00000E+14 cm^3/mol/s, 0, 0],"
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" low-P-rate-constant: [1.04000E+26 cm^6/mol^2/s, -2.76, 1600],"
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" Troe: {A: 0.562, T3: 91, T1: 5836}}");
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auto R = newReaction(rxn, gas);
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auto FR = dynamic_cast<FalloffReaction&>(*R);
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EXPECT_DOUBLE_EQ(FR.third_body.efficiency("N2"), 1.0);
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EXPECT_DOUBLE_EQ(FR.third_body.efficiency("H2O"), 0.0);
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EXPECT_DOUBLE_EQ(FR.high_rate.preExponentialFactor(), 6e11);
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EXPECT_DOUBLE_EQ(FR.low_rate.preExponentialFactor(), 1.04e20);
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vector_fp params(4);
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FR.falloff->getParameters(params.data());
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EXPECT_DOUBLE_EQ(params[0], 0.562);
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EXPECT_DOUBLE_EQ(params[1], 91.0);
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EXPECT_DOUBLE_EQ(params[3], 0.0);
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}
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TEST(Reaction, ChemicallyActivatedFromYaml)
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{
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IdealGasMix gas("gri30.xml");
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AnyMap rxn = AnyMap::fromYamlString(
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"{equation: CH3 + OH (+M) <=> CH2O + H2 (+M),"
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" units: {length: cm, quantity: mol},"
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" type: chemically-activated,"
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" high-P-rate-constant: [5.88E-14, 6.721, -3022.227],"
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" low-P-rate-constant: [282320.078, 1.46878, -3270.56495]}");
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auto R = newReaction(rxn, gas);
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auto CAR = dynamic_cast<ChemicallyActivatedReaction&>(*R);
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EXPECT_DOUBLE_EQ(CAR.high_rate.preExponentialFactor(), 5.88e-14);
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EXPECT_DOUBLE_EQ(CAR.low_rate.preExponentialFactor(), 2.82320078e2);
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EXPECT_EQ(CAR.falloff->nParameters(), (size_t) 0);
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}
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TEST(Reaction, PlogFromYaml)
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{
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IdealGasMix gas("gri30.xml");
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AnyMap rxn = AnyMap::fromYamlString(
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"equation: 'H + CH4 <=> H2 + CH3'\n"
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"units: {pressure: atm}\n"
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"type: pressure-dependent-Arrhenius\n"
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"rate-constants:\n"
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"- [0.039474, [2.720000e+09 cm^3/mol/s, 1.2, 6834.0]]\n"
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"- [1.0 atm, [1.260000e+20, -1.83, 15003.0]]\n"
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"- [1.0 atm, [1.230000e+04, 2.68, 6335.0]]\n"
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"- [1.01325 MPa, [1.680000e+16, -0.6, 14754.0]]");
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auto R = newReaction(rxn, gas);
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auto PR = dynamic_cast<PlogReaction&>(*R);
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const auto& rates = PR.rate.rates();
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EXPECT_EQ(rates.size(), (size_t) 4);
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EXPECT_NEAR(rates[0].first, 0.039474 * OneAtm, 1e-6);
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EXPECT_NEAR(rates[2].first, OneAtm, 1e-6);
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EXPECT_NEAR(rates[3].first, 10 * OneAtm, 1e-6);
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EXPECT_DOUBLE_EQ(rates[0].second.preExponentialFactor(), 2.72e6);
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EXPECT_DOUBLE_EQ(rates[3].second.preExponentialFactor(), 1.68e16);
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}
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TEST(Reaction, ChebyshevFromYaml)
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{
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IdealGasMix gas("gri30.xml");
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AnyMap rxn = AnyMap::fromYamlString(
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"equation: 'CH4 <=> CH3 + H'\n"
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"type: Chebyshev\n"
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"temperature-range: [290, 3000]\n"
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"pressure-range: [0.0098692326671601278 atm, 98.692326671601279 atm]\n"
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"data: [[-1.44280e+01, 2.59970e-01, -2.24320e-02, -2.78700e-03],\n"
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" [ 2.20630e+01, 4.88090e-01, -3.96430e-02, -5.48110e-03],\n"
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" [-2.32940e-01, 4.01900e-01, -2.60730e-02, -5.04860e-03],\n"
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" [-2.93660e-01, 2.85680e-01, -9.33730e-03, -4.01020e-03],\n"
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" [-2.26210e-01, 1.69190e-01, 4.85810e-03, -2.38030e-03],\n"
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" [-1.43220e-01, 7.71110e-02, 1.27080e-02, -6.41540e-04]]\n");
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auto R = newReaction(rxn, gas);
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EXPECT_EQ(R->reactants.size(), (size_t) 1);
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auto CR = dynamic_cast<ChebyshevReaction&>(*R);
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double logP = std::log10(2e6);
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double T = 1800;
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CR.rate.update_C(&logP);
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EXPECT_EQ(CR.rate.nTemperature(), (size_t) 6);
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EXPECT_EQ(CR.rate.nPressure(), (size_t) 4);
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EXPECT_DOUBLE_EQ(CR.rate.Tmax(), 3000);
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EXPECT_DOUBLE_EQ(CR.rate.Pmin(), 1000);
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EXPECT_NEAR(CR.rate.updateRC(std::log(T), 1.0/T), 130512.2773948636, 1e-9);
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}
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