def test_compute_flux(self):
"""
Test the liquid batch reactor with a simple kinetic model.
"""
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 = []
c0 = {self.C2H5: 0.1, self.CH3: 0.1, self.CH4: 0.4, self.C2H6: 0.4}
rxn_system = LiquidReactor(self.T, c0, 1, termination=[])
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)
# You must make a copy of y because it is overwritten by DASSL at
# each call to advance()
y.append(rxn_system.y.copy())
reaction_rates.append(rxn_system.core_reaction_rates.copy())
species_rates.append(rxn_system.core_species_rates.copy())
# Convert the solution vectors to np arrays
t = np.array(t, np.float64)
reaction_rates = np.array(reaction_rates, np.float64)
species_rates = np.array(species_rates, np.float64)
# Check that we're computing the species fluxes correctly
for i in range(t.shape[0]):
self.assertAlmostEqual(reaction_rates[i, 0],
species_rates[i, 0],
delta=1e-6 * reaction_rates[i, 0])
self.assertAlmostEqual(reaction_rates[i, 0],
-species_rates[i, 1],
delta=1e-6 * reaction_rates[i, 0])
self.assertAlmostEqual(reaction_rates[i, 0],
-species_rates[i, 2],
delta=1e-6 * reaction_rates[i, 0])
self.assertAlmostEqual(reaction_rates[i, 0],
species_rates[i, 3],
delta=1e-6 * reaction_rates[i, 0])
# Check that we've reached equilibrium
self.assertAlmostEqual(reaction_rates[-1, 0], 0.0, delta=1e-2)
def test_corespeciesRate(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'))
)
coreSpecies = [self.CH4, self.CH3, self.C2H6, self.C2H5]
edgeSpecies = []
coreReactions = [rxn1]
edgeReactions = []
sensitivity = []
terminationConversion = []
sensitivityThreshold = 0.001
ConstSpecies = ["CH4"]
rxnSystem = LiquidReactor(self.T, c0, terminationConversion, sensitivity, sensitivityThreshold, ConstSpecies)
# The test regarding the writing of constantSPCindices from input file is check with the previous test.
rxnSystem.constSPCIndices = [0]
rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
tlist = numpy.array([10**(i/10.0) for i in range(-130, -49)], numpy.float64)
# Integrate to get the solution at each time point
t, y, reactionRates, speciesRates = [], [], [], []
for t1 in tlist:
rxnSystem.advance(t1)
t.append(rxnSystem.t)
self.assertEqual(rxnSystem.coreSpeciesRates[0], 0, "Core species rate has to be equal to 0 for species hold constant. Here it is equal to {0}".format(rxnSystem.coreSpeciesRates[0]))
def test_corespeciesRate(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')))
coreSpecies = [self.CH4,self.CH3,self.C2H6,self.C2H5]
edgeSpecies = []
coreReactions = [rxn1]
edgeReactions = []
sensitivity=[]
terminationConversion = []
sensitivityThreshold=0.001
ConstSpecies = ["CH4"]
rxnSystem = LiquidReactor(self.T, c0, terminationConversion, sensitivity,sensitivityThreshold,ConstSpecies)
##The test regarding the writting of constantSPCindices from input file is check with the previous test.
rxnSystem.constSPCIndices=[0]
rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
tlist = numpy.array([10**(i/10.0) for i in range(-130, -49)], numpy.float64)
# Integrate to get the solution at each time point
t = []; y = []; reactionRates = []; speciesRates = []
for t1 in tlist:
rxnSystem.advance(t1)
t.append(rxnSystem.t)
self.assertEqual(rxnSystem.coreSpeciesRates[0], 0,"Core species rate has to be equal to 0 for species hold constant. Here it is equal to {0}".format(rxnSystem.coreSpeciesRates[0]))
def testComputeFlux(self):
"""
Test the liquid batch reactor with a simple kinetic model.
"""
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'))
)
coreSpecies = [self.CH4, self.CH3, self.C2H6, self.C2H5]
edgeSpecies = []
coreReactions = [rxn1]
edgeReactions = []
c0 = {self.C2H5: 0.1, self.CH3: 0.1, self.CH4: 0.4, self.C2H6: 0.4}
rxnSystem = LiquidReactor(self.T, c0, 1, termination=[])
rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
tlist = numpy.array([10**(i/10.0) for i in xrange(-130, -49)], numpy.float64)
# Integrate to get the solution at each time point
t, y, reactionRates, speciesRates = [], [], [], []
for t1 in tlist:
rxnSystem.advance(t1)
t.append(rxnSystem.t)
# You must make a copy of y because it is overwritten by DASSL at
# each call to advance()
y.append(rxnSystem.y.copy())
reactionRates.append(rxnSystem.coreReactionRates.copy())
speciesRates.append(rxnSystem.coreSpeciesRates.copy())
# Convert the solution vectors to numpy arrays
t = numpy.array(t, numpy.float64)
reactionRates = numpy.array(reactionRates, numpy.float64)
speciesRates = numpy.array(speciesRates, numpy.float64)
# Check that we're computing the species fluxes correctly
for i in xrange(t.shape[0]):
self.assertAlmostEqual(reactionRates[i, 0], speciesRates[i, 0], delta=1e-6*reactionRates[i, 0])
self.assertAlmostEqual(reactionRates[i, 0], -speciesRates[i, 1], delta=1e-6*reactionRates[i, 0])
self.assertAlmostEqual(reactionRates[i, 0], -speciesRates[i, 2], delta=1e-6*reactionRates[i, 0])
self.assertAlmostEqual(reactionRates[i, 0], speciesRates[i, 3], delta=1e-6*reactionRates[i, 0])
# Check that we've reached equilibrium
self.assertAlmostEqual(reactionRates[-1, 0], 0.0, delta=1e-2)
