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[Test] Add a test which includes a coverage-dependent rate constant

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Ray Speth 2015-04-26 11:44:19 -04:00
parent eb088793e6
commit 27e05d72f7
1 changed files with 19 additions and 0 deletions
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19
test/kinetics/rates.cpp
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@ -144,4 +144,23 @@ TEST_F(FracCoeffTest, EquilibriumConstants)
EXPECT_NEAR(exp(-deltaG0_1/RT) * pow(pRef/RT, -0.5), Kc[1], 1e-13 * Kc[1]);
}
TEST(InterfaceReaction, CoverageDependency) {
IdealGasPhase gas("ptcombust.cti", "gas");
SurfPhase surf("ptcombust.cti", "Pt_surf");
std::vector<ThermoPhase*> phases;
phases.push_back(&gas);
phases.push_back(&surf);
shared_ptr<Kinetics> kin(newKineticsMgr(surf.xml(), phases));
ASSERT_EQ(kin->nReactions(), 25);
double T = 500;
surf.setState_TP(T, 101325);
surf.setCoveragesByName("PT(S):0.7, H(S):0.3");
vector_fp kf(kin->nReactions());
kin->getFwdRateConstants(&kf[0]);
EXPECT_NEAR(kf[0], 4.4579e7 * pow(T, 0.5), 1e-14*kf[0]);
// Energies in XML file are converted from J/mol to J/kmol
EXPECT_NEAR(kf[1], 3.7e20 * exp(-(67.4e6-6e6*0.3)/(GasConstant*T)), 1e-14*kf[1]);
}
}