def test_compute_derivative(self):
rxnList = []
rxnList.append(Reaction(reactants=[self.C2H6], products=[self.CH3,self.CH3], kinetics=Arrhenius(A=(686.375e6,'1/s'), n=4.40721, Ea=(7.82799,'kcal/mol'), T0=(298.15,'K'))))
rxnList.append(Reaction(reactants=[self.C2H6,self.CH3], products=[self.C2H5,self.CH4], kinetics=Arrhenius(A=(46.375*6,'m^3/(mol*s)'), n=3.40721, Ea=(6.82799,'kcal/mol'), T0=(298.15,'K'))))
rxnList.append(Reaction(reactants=[self.C2H6,self.CH3,self.CH3], products=[self.C2H5,self.C2H5,self.H2], kinetics=Arrhenius(A=(146.375*6,'m^6/(mol^2*s)'), n=2.40721, Ea=(8.82799,'kcal/mol'), T0=(298.15,'K'))))
coreSpecies = [self.CH4,self.CH3,self.C2H6,self.C2H5, self.H2]
edgeSpecies = []
coreReactions = rxnList
edgeReactions = []
numCoreSpecies = len(coreSpecies)
c0={self.CH4:0.2,self.CH3:0.1,self.C2H6:0.35,self.C2H5:0.15, self.H2:0.2}
rxnSystem0 = LiquidReactor(self.T, c0,termination=[])
rxnSystem0.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
dfdt0 = rxnSystem0.residual(0.0, rxnSystem0.y, numpy.zeros(rxnSystem0.y.shape))[0]
solver_dfdk = rxnSystem0.computeRateDerivative()
#print 'Solver d(dy/dt)/dk'
#print solver_dfdk
integrationTime = 1e-8
modelSettings = ModelSettings(toleranceKeepInEdge = 0,toleranceMoveToCore=1,toleranceInterruptSimulation=0)
simulatorSettings = SimulatorSettings()
rxnSystem0.termination.append(TerminationTime((integrationTime,'s')))
rxnSystem0.simulate(coreSpecies, coreReactions, [], [], [],[], modelSettings=modelSettings,simulatorSettings=simulatorSettings)
y0 = rxnSystem0.y
dfdk = numpy.zeros((numCoreSpecies,len(rxnList))) # d(dy/dt)/dk
c0={self.CH4:0.2,self.CH3:0.1,self.C2H6:0.35,self.C2H5:0.15, self.H2:0.2}
for i in xrange(len(rxnList)):
k0 = rxnList[i].getRateCoefficient(self.T)
rxnList[i].kinetics.A.value_si = rxnList[i].kinetics.A.value_si*(1+1e-3)
dk = rxnList[i].getRateCoefficient(self.T) - k0
rxnSystem = LiquidReactor(self.T, c0,termination=[])
rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
dfdt = rxnSystem.residual(0.0, rxnSystem.y, numpy.zeros(rxnSystem.y.shape))[0]
dfdk[:,i]=(dfdt-dfdt0)/dk
rxnSystem.termination.append(TerminationTime((integrationTime,'s')))
modelSettings = ModelSettings(toleranceKeepInEdge = 0,toleranceMoveToCore=1,toleranceInterruptSimulation=0)
simulatorSettings = SimulatorSettings()
rxnSystem.simulate(coreSpecies, coreReactions,[],[],[],[], modelSettings=modelSettings,simulatorSettings=simulatorSettings)
rxnList[i].kinetics.A.value_si = rxnList[i].kinetics.A.value_si/(1+1e-3) # reset A factor
for i in xrange(numCoreSpecies):
for j in xrange(len(rxnList)):
self.assertAlmostEqual(dfdk[i,j], solver_dfdk[i,j], delta=abs(1e-3*dfdk[i,j]))
def test_compute_derivative(self):
rxnList = []
rxnList.append(Reaction(reactants=[self.C2H6], products=[self.CH3,self.CH3], kinetics=Arrhenius(A=(686.375e6,'1/s'), n=4.40721, Ea=(7.82799,'kcal/mol'), T0=(298.15,'K'))))
rxnList.append(Reaction(reactants=[self.C2H6,self.CH3], products=[self.C2H5,self.CH4], kinetics=Arrhenius(A=(46.375*6,'m^3/(mol*s)'), n=3.40721, Ea=(6.82799,'kcal/mol'), T0=(298.15,'K'))))
rxnList.append(Reaction(reactants=[self.C2H6,self.CH3,self.CH3], products=[self.C2H5,self.C2H5,self.H2], kinetics=Arrhenius(A=(146.375*6,'m^6/(mol^2*s)'), n=2.40721, Ea=(8.82799,'kcal/mol'), T0=(298.15,'K'))))
coreSpecies = [self.CH4,self.CH3,self.C2H6,self.C2H5, self.H2]
edgeSpecies = []
coreReactions = rxnList
edgeReactions = []
numCoreSpecies = len(coreSpecies)
c0={self.CH4:0.2,self.CH3:0.1,self.C2H6:0.35,self.C2H5:0.15, self.H2:0.2}
rxnSystem0 = LiquidReactor(self.T, c0,termination=[])
rxnSystem0.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
dfdt0 = rxnSystem0.residual(0.0, rxnSystem0.y, numpy.zeros(rxnSystem0.y.shape))[0]
solver_dfdk = rxnSystem0.computeRateDerivative()
#print 'Solver d(dy/dt)/dk'
#print solver_dfdk
integrationTime = 1e-8
rxnSystem0.termination.append(TerminationTime((integrationTime,'s')))
rxnSystem0.simulate(coreSpecies, coreReactions, [], [], 0, 1, 0)
y0 = rxnSystem0.y
dfdk = numpy.zeros((numCoreSpecies,len(rxnList))) # d(dy/dt)/dk
c0={self.CH4:0.2,self.CH3:0.1,self.C2H6:0.35,self.C2H5:0.15, self.H2:0.2}
for i in xrange(len(rxnList)):
k0 = rxnList[i].getRateCoefficient(self.T)
rxnList[i].kinetics.A.value_si = rxnList[i].kinetics.A.value_si*(1+1e-3)
dk = rxnList[i].getRateCoefficient(self.T) - k0
rxnSystem = LiquidReactor(self.T, c0,termination=[])
rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
dfdt = rxnSystem.residual(0.0, rxnSystem.y, numpy.zeros(rxnSystem.y.shape))[0]
dfdk[:,i]=(dfdt-dfdt0)/dk
rxnSystem.termination.append(TerminationTime((integrationTime,'s')))
rxnSystem.simulate(coreSpecies, coreReactions, [], [], 0, 1, 0)
rxnList[i].kinetics.A.value_si = rxnList[i].kinetics.A.value_si/(1+1e-3) # reset A factor
for i in xrange(numCoreSpecies):
for j in xrange(len(rxnList)):
self.assertAlmostEqual(dfdk[i,j], solver_dfdk[i,j], delta=abs(1e-3*dfdk[i,j]))
