def testTSTCalculation(self):
"""
A test of the transition state theory k(T) calculation function,
using the reaction H + C2H4 -> C2H5.
"""
Tlist = 1000.0/numpy.arange(0.4, 3.35, 0.01)
klist = numpy.array([self.reaction.calculateTSTRateCoefficient(T) for T in Tlist])
arrhenius = Arrhenius().fitToData(Tlist, klist, kunits='m^3/(mol*s)')
klist2 = numpy.array([arrhenius.getRateCoefficient(T) for T in Tlist])
# Check that the correct Arrhenius parameters are returned
self.assertAlmostEqual(arrhenius.A.value_si, 2265.2488, delta=1e-2)
self.assertAlmostEqual(arrhenius.n.value_si, 1.45419, delta=1e-4)
self.assertAlmostEqual(arrhenius.Ea.value_si, 6645.24, delta=1e-2)
# Check that the fit is satisfactory (defined here as always within 5%)
for i in range(len(Tlist)):
self.assertAlmostEqual(klist[i], klist2[i], delta=5e-2 * klist[i])
def testTSTCalculation(self):
"""
A test of the transition state theory k(T) calculation function,
using the reaction H + C2H4 -> C2H5.
"""
Tlist = 1000.0/numpy.arange(0.4, 3.35, 0.01)
klist = numpy.array([self.reaction.calculateTSTRateCoefficient(T) for T in Tlist])
arrhenius = Arrhenius().fitToData(Tlist, klist, kunits='m^3/(mol*s)')
klist2 = numpy.array([arrhenius.getRateCoefficient(T) for T in Tlist])
# Check that the correct Arrhenius parameters are returned
self.assertAlmostEqual(arrhenius.A.value_si, 2265.2488, delta=1e-2)
self.assertAlmostEqual(arrhenius.n.value_si, 1.45419, delta=1e-4)
self.assertAlmostEqual(arrhenius.Ea.value_si, 6645.24, delta=1e-2)
# Check that the fit is satisfactory (defined here as always within 5%)
for i in range(len(Tlist)):
self.assertAlmostEqual(klist[i], klist2[i], delta=5e-2 * klist[i])
def testGenerateReverseRateCoefficientArrhenius(self):
"""
Test the Reaction.generateReverseRateCoefficient() method works for the Arrhenius format.
"""
original_kinetics = Arrhenius(
A=(2.65e12, "cm^3/(mol*s)"), n=0.0, Ea=(0.0, "kJ/mol"), T0=(1, "K"), Tmin=(300, "K"), Tmax=(2000, "K")
)
self.reaction2.kinetics = original_kinetics
reverseKinetics = self.reaction2.generateReverseRateCoefficient()
self.reaction2.kinetics = reverseKinetics
# reverse reactants, products to ensure Keq is correctly computed
self.reaction2.reactants, self.reaction2.products = self.reaction2.products, self.reaction2.reactants
reversereverseKinetics = self.reaction2.generateReverseRateCoefficient()
# check that reverting the reverse yields the original
Tlist = numpy.arange(original_kinetics.Tmin.value_si, original_kinetics.Tmax.value_si, 200.0, numpy.float64)
P = 1e5
for T in Tlist:
korig = original_kinetics.getRateCoefficient(T, P)
krevrev = reversereverseKinetics.getRateCoefficient(T, P)
self.assertAlmostEqual(korig / krevrev, 1.0, 0)
