def setUp(self):
# reservoir to represent the environment
self.gas0 = ct.importPhase("air.cti")
self.gas0.set(T=300, P=ct.OneAtm)
self.env = reactors.Reservoir(self.gas0)
# reactor to represent the side filled with Argon
self.gas1 = ct.importPhase("air.cti")
self.gas1.set(T=1000.0, P=30 * ct.OneAtm, X="AR:1.0")
self.r1 = reactors.Reactor(self.gas1)
# reactor to represent the combustible mixture
self.gas2 = ct.importPhase("h2o2.cti")
self.gas2.set(T=500.0, P=1.5 * ct.OneAtm, X="H2:0.5, O2:1.0, AR:10.0")
self.r2 = reactors.Reactor(self.gas2)
# Wall between the two reactors
self.w1 = reactors.Wall(self.r2, self.r1)
self.w1.set(area=1.0, K=2e-4, U=400.0)
# Wall to represent heat loss to the environment
self.w2 = reactors.Wall(self.r2, self.env)
self.w2.set(area=1.0, U=2000.0)
# Create the reactor network
self.sim = reactors.ReactorNet([self.r1, self.r2])
def setUp(self):
# reservoir to represent the environment
self.gas0 = ct.importPhase('air.cti')
self.gas0.set(T=300, P=ct.OneAtm)
self.env = reactors.Reservoir(self.gas0)
# reactor to represent the side filled with Argon
self.gas1 = ct.importPhase('air.cti')
self.gas1.set(T=1000.0, P=30 * ct.OneAtm, X='AR:1.0')
self.r1 = reactors.Reactor(self.gas1)
# reactor to represent the combustible mixture
self.gas2 = ct.importPhase('h2o2.cti')
self.gas2.set(T=500.0, P=1.5 * ct.OneAtm, X='H2:0.5, O2:1.0, AR:10.0')
self.r2 = reactors.Reactor(self.gas2)
# Wall between the two reactors
self.w1 = reactors.Wall(self.r2, self.r1)
self.w1.set(area=1.0, K=2e-4, U=400.0)
# Wall to represent heat loss to the environment
self.w2 = reactors.Wall(self.r2, self.env)
self.w2.set(area=1.0, U=2000.0)
# Create the reactor network
self.sim = reactors.ReactorNet([self.r1, self.r2])
def test_equil_complete_stoichiometric(self):
"""
Equilibrium should correspond to complete combustion
"""
gas = ct.importPhase('equilibrium.cti', 'complete')
gas.set(X='CH4:1.0, O2:2.0', T=298, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=0, O2=0, H2O=2, CO2=1)
def test_equil_complete_stoichiometric(self):
"""
Equilibrium should correspond to complete combustion
"""
gas = ct.importPhase('equilibrium.cti', 'complete')
gas.set(X='CH4:1.0, O2:2.0', T=298, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=0, O2=0, H2O=2, CO2=1)
def test_equil_complete_lean(self):
"""
Equilibrium should correspond to complete combustion (with excess O2)
CH4 + 3 O2 -> CO2 + 2 H2O + O2
"""
gas = ct.importPhase('equilibrium.cti', 'complete')
gas.set(X='CH4:1.0, O2:3.0', T=298, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
def test_equil_complete_lean(self):
"""
Equilibrium should correspond to complete combustion (with excess O2)
CH4 + 3 O2 -> CO2 + 2 H2O + O2
"""
gas = ct.importPhase('equilibrium.cti', 'complete')
gas.set(X='CH4:1.0, O2:3.0', T=298, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
def setUp(self):
self.gas = ct.importPhase('h2o2.cti')
# create a reservoir for the fuel inlet, and set to pure methane.
self.gas.set(T=300.0, P=ct.OneAtm, X='H2:1.0')
fuel_in = reactors.Reservoir(self.gas)
fuel_mw = self.gas.meanMolarMass()
# Oxidizer inlet
self.gas.set(T=300.0, P=ct.OneAtm, X='O2:1.0, AR:3.0')
oxidizer_in = reactors.Reservoir(self.gas)
oxidizer_mw = self.gas.meanMolarMass()
# to ignite the fuel/air mixture, we'll introduce a pulse of radicals.
# The steady-state behavior is independent of how we do this, so we'll
# just use a stream of pure atomic hydrogen.
self.gas.set(T=300.0, P=ct.OneAtm, X='H:1.0')
self.igniter = reactors.Reservoir(self.gas)
# create the combustor, and fill it in initially with a diluent
self.gas.set(T=300.0, P=ct.OneAtm, X='AR:1.0')
self.combustor = reactors.Reactor(contents=self.gas, volume=1.0)
# create a reservoir for the exhaust
self.exhaust = reactors.Reservoir(self.gas)
# compute fuel and air mass flow rates
factor = 0.1
oxidizer_mdot = 4 * factor * oxidizer_mw
fuel_mdot = factor * fuel_mw
# create and install the mass flow controllers. Controllers
# m1 and m2 provide constant mass flow rates, and m3 provides
# a short Gaussian pulse only to ignite the mixture
m1 = reactors.MassFlowController(upstream=fuel_in,
downstream=self.combustor,
mdot=fuel_mdot)
m2 = reactors.MassFlowController(upstream=oxidizer_in,
downstream=self.combustor,
mdot=oxidizer_mdot)
# The igniter will use a Gaussian 'functor' object to specify the
# time-dependent igniter mass flow rate.
igniter_mdot = Gaussian(t0=0.1, FWHM=0.05, A=0.1)
m3 = reactors.MassFlowController(upstream=self.igniter,
downstream=self.combustor,
mdot=igniter_mdot)
# put a valve on the exhaust line to regulate the pressure
self.v = reactors.Valve(upstream=self.combustor,
downstream=self.exhaust,
Kv=1.0)
# the simulation only contains one reactor
self.sim = reactors.ReactorNet([self.combustor])
def setUp(self):
self.gas = ct.importPhase('../../data/inputs/h2o2.cti')
# create a reservoir for the fuel inlet, and set to pure methane.
self.gas.set(T=300.0, P=ct.OneAtm, X='H2:1.0')
fuel_in = reactors.Reservoir(self.gas)
fuel_mw = self.gas.meanMolarMass()
# Oxidizer inlet
self.gas.set(T=300.0, P=ct.OneAtm, X='O2:1.0, AR:3.0')
oxidizer_in = reactors.Reservoir(self.gas)
oxidizer_mw = self.gas.meanMolarMass()
# to ignite the fuel/air mixture, we'll introduce a pulse of radicals.
# The steady-state behavior is independent of how we do this, so we'll
# just use a stream of pure atomic hydrogen.
self.gas.set(T=300.0, P=ct.OneAtm, X='H:1.0')
self.igniter = reactors.Reservoir(self.gas)
# create the combustor, and fill it in initially with a diluent
self.gas.set(T=300.0, P=ct.OneAtm, X='AR:1.0')
self.combustor = reactors.Reactor(contents=self.gas, volume=1.0)
# create a reservoir for the exhaust
self.exhaust = reactors.Reservoir(self.gas)
# compute fuel and air mass flow rates
factor = 0.1
oxidizer_mdot = 4 * factor*oxidizer_mw
fuel_mdot = factor*fuel_mw
# create and install the mass flow controllers. Controllers
# m1 and m2 provide constant mass flow rates, and m3 provides
# a short Gaussian pulse only to ignite the mixture
m1 = reactors.MassFlowController(upstream=fuel_in,
downstream=self.combustor,
mdot=fuel_mdot)
m2 = reactors.MassFlowController(upstream=oxidizer_in,
downstream=self.combustor,
mdot=oxidizer_mdot)
# The igniter will use a Gaussian 'functor' object to specify the
# time-dependent igniter mass flow rate.
igniter_mdot = Gaussian(t0=0.1, FWHM=0.05, A=0.1)
m3 = reactors.MassFlowController(upstream=self.igniter,
downstream=self.combustor,
mdot=igniter_mdot)
# put a valve on the exhaust line to regulate the pressure
self.v = reactors.Valve(upstream=self.combustor,
downstream=self.exhaust, Kv=1.0)
# the simulation only contains one reactor
self.sim = reactors.ReactorNet([self.combustor])
def initializeCanteraSimulation(filepath, T, P, tf): """ Initialize a Cantera simulation at temperature `T`, pressure `P`, and solution termination time `tf`. """ # we change into the scratch folder for this because it creates xml files absfilepath = os.path.abspath(filepath) oldwd = os.getcwd() try: os.chdir(rmg.constants.scratchDirectory) # load the mechanism into gas gas = Cantera.importPhase(absfilepath,'chem') # create the environment gasAir = Cantera.Air() finally: os.chdir(oldwd) # set the inital gas and environment conditions gas.set(T=T, P=P) gasAir.set(T=T, P=P) # create a reactor for the batch reactor # and a reservoir for the environment reactor = Cantera.Reactor.Reactor(gas, volume = 1.0) environment = Cantera.Reactor.Reservoir(gasAir) # Define a wall between the reactor and the environment, and # make it flexible, so that the pressure in the reactor is held # at the environment pressure, and conductive so the temperature likewise wall = Cantera.Reactor.Wall(reactor,environment) wall.set(K = 1.0e12) # set expansion parameter. dV/dt = KA(P_1 - P_2) wall.set(A = 1.0) wall.setHeatTransferCoeff(1.0e15) # W/m2/K # put the reactor into a reactor network sim = Cantera.Reactor.ReactorNet([reactor]) sim.setInitialTime(0.0) maxtime = tf return gas, gasAir, reactor, environment, wall, sim, maxtime
def test_equil_incomplete_lean(self):
gas = ct.importPhase('equilibrium.cti', 'incomplete')
gas.set(X='CH4:1.0, O2:3.0', T=301, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
def test_equil_overconstrained2(self):
gas = ct.importPhase('equilibrium.cti', 'overconstrained-2')
gas.set(X='CH4:1.0, O2:1.0', T=301, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=1, O2=1)
def setUpClass(cls):
cls.gas = ct.importPhase('../data/air-no-reactions.xml', 'air')
def setUpClass(cls):
cls.gas = ct.importPhase('../data/air-no-reactions.xml', 'air')
cls.T0 = cls.gas.temperature()
cls.P0 = cls.gas.pressure()
cls.X0 = cls.gas.moleFractions()
def test_importPhase_cti2(self):
# This should import the first phase, i.e. 'air'
gas = ct.importPhase('../data/air-no-reactions.cti')
self.check(gas, 'air', 300, 101325, 8, 3)
def test_importPhase_xml(self):
gas1 = ct.importPhase('../data/air-no-reactions.xml', 'air')
self.check(gas1, 'air', 300, 101325, 8, 3)
gas2 = ct.importPhase('../data/air-no-reactions.xml', 'notair')
self.check(gas2, 'notair', 900, 5 * 101325, 7, 2)
def test_importPhase_xml(self):
gas1 = ct.importPhase('../data/air-no-reactions.xml', 'air')
self.check(gas1, 'air', 300, 101325, 8, 3)
gas2 = ct.importPhase('../data/air-no-reactions.xml', 'notair')
self.check(gas2, 'notair', 900, 5*101325, 7, 2)
def setUpClass(cls):
cls.gas = ct.importPhase('../data/air-no-reactions.xml', 'air')
def setUpClass(cls):
cls.gas = ct.importPhase('../data/air-no-reactions.xml', 'air')
cls.T0 = cls.gas.temperature()
cls.P0 = cls.gas.pressure()
cls.X0 = cls.gas.moleFractions()
def test_importPhase_cti2(self):
# This should import the first phase, i.e. 'air'
gas = ct.importPhase('../data/air-no-reactions.cti')
self.check(gas, 'air', 300, 101325, 8, 3)
def runCantera(self, model):
"""
Execute a simulation of the reaction system in Cantera. The procedure:
(1) write a CTML (Cantera) file, (2) read it into Cantera, (3) create
the reactor in Cantera, and (4) return the simulation results.
"""
# Create a folder in the scratch directory for Cantera files if needed
cantera_folder = os.path.join(settings.scratchDirectory,'cantera')
os.path.exists(cantera_folder) or os.mkdir(cantera_folder)
# Write the CTML file to scratch/cantera/ folder
cti_file = os.path.join(cantera_folder, 'cantera_input_%03d' % len(model.core.species))
logging.debug("Writing CTML file %s" % cti_file)
ctml_writer.dataset(cti_file) # change name
ctml_writer.write()
import Cantera
import Cantera.Reactor
# Load the CTML file into Cantera
logging.info("Preparing Cantera simulation %d" % len(model.core.species))
Cantera.reset()
gas = Cantera.importPhase('%s.xml' % cti_file, 'chem', loglevel=1)
# Set initial concentrations
moleFractions = numpy.zeros(len(model.core.species))
for spec, conc in self.initialMoleFraction.iteritems():
moleFractions[gas.speciesIndex(str(spec))] = conc
gas.setMoleFractions(moleFractions) # it normalises it to 1
# Set initial temperature and pressure
gas.set(T=self.initialTemperature, P=self.initialPressure)
# create a batch reactor
if self.heatTransferCoeff == 1.0e100:
reactor = Cantera.Reactor.Reactor(gas, volume=self.volume, energy='off')
else:
reactor = Cantera.Reactor.Reactor(gas, volume=self.volume)
# set the inital environment conditions
gasAir = Cantera.Air()
gasAir.set(T=self.reservoirTemperature, P=self.reservoirPressure)
# create a reservoir for the environment
environment = Cantera.Reactor.Reservoir(gasAir)
# Define a wall between the reactor and the environment, and
# make it flexible, so that the pressure in the reactor is held
# at the environment pressure, and conductive so the temperature likewise
wall = Cantera.Reactor.Wall(reactor, environment)
wall.set(K=self.expansionCoeff)
wall.set(A=self.area)
wall.setHeatTransferCoeff(self.heatTransferCoeff) # W/m2/K
# put reactor in a reactor network so it can be integrated
sim = Cantera.Reactor.ReactorNet([reactor])
sim.setTolerances(atol=model.absoluteTolerance, rtol=model.relativeTolerance)
#import pdb; pdb.set_trace()
return sim, gas
def test_equil_gri_lean(self):
gas = ct.importPhase('gri30.xml')
gas.set(X='CH4:1.0, O2:3.0', T=301, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
def test_equil_gri_lean(self):
gas = ct.importPhase('gri30.xml')
gas.set(X='CH4:1.0, O2:3.0', T=301, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
def test_equil_incomplete_lean(self):
gas = ct.importPhase('equilibrium.cti', 'incomplete')
gas.set(X='CH4:1.0, O2:3.0', T=301, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
def test_equil_overconstrained2(self):
gas = ct.importPhase('equilibrium.cti', 'overconstrained-2')
gas.set(X='CH4:1.0, O2:1.0', T=301, P=100000)
gas.equilibrate('TP', self.solver)
self.check(gas, CH4=1, O2=1)
