def test_corespecies_rate(self):
"""
Test if a specific core species rate is equal to 0 over time.
"""
c0 = {self.C2H5: 0.1, self.CH3: 0.1, self.CH4: 0.4, self.C2H6: 0.4}
rxn1 = Reaction(reactants=[self.C2H6, self.CH3],
products=[self.C2H5, self.CH4],
kinetics=Arrhenius(A=(686.375 * 6, 'm^3/(mol*s)'),
n=4.40721,
Ea=(7.82799, 'kcal/mol'),
T0=(298.15, 'K')))
core_species = [self.CH4, self.CH3, self.C2H6, self.C2H5]
edge_species = []
core_reactions = [rxn1]
edge_reactions = []
sensitivity = []
termination_conversion = []
sensitivity_threshold = 0.001
const_species = ["CH4"]
sens_conds = {
self.C2H5: 0.1,
self.CH3: 0.1,
self.CH4: 0.4,
self.C2H6: 0.4,
'T': self.T
}
rxn_system = LiquidReactor(self.T,
c0,
1,
termination_conversion,
sensitivity,
sensitivity_threshold,
const_spc_names=const_species,
sens_conditions=sens_conds)
# The test regarding the writing of constantSPCindices from input file is check with the previous test.
rxn_system.const_spc_indices = [0]
rxn_system.initialize_model(core_species, core_reactions, edge_species,
edge_reactions)
tlist = np.array([10**(i / 10.0) for i in range(-130, -49)],
np.float64)
# Integrate to get the solution at each time point
t, y, reaction_rates, species_rates = [], [], [], []
for t1 in tlist:
rxn_system.advance(t1)
t.append(rxn_system.t)
self.assertEqual(
rxn_system.core_species_rates[0], 0,
"Core species rate has to be equal to 0 for species hold constant. "
"Here it is equal to {0}".format(
rxn_system.core_species_rates[0]))
