def setUp(self):
self.referenceFile = pjoin(os.path.dirname(__file__), 'data', 'WallTest-integrateWithAdvance.csv')
# reservoir to represent the environment
self.gas0 = ct.Solution('air.xml')
self.gas0.TP = 300, ct.one_atm
self.env = ct.Reservoir(self.gas0)
# reactor to represent the side filled with Argon
self.gas1 = ct.Solution('air.xml')
self.gas1.TPX = 1000.0, 30*ct.one_atm, 'AR:1.0'
self.r1 = ct.Reactor(self.gas1)
# reactor to represent the combustible mixture
self.gas2 = ct.Solution('h2o2.xml')
self.gas2.TPX = 500.0, 1.5*ct.one_atm, 'H2:0.5, O2:1.0, AR:10.0'
self.r2 = ct.Reactor(self.gas2)
# Wall between the two reactors
self.w1 = ct.Wall(self.r2, self.r1, A=1.0, K=2e-4, U=400.0)
# Wall to represent heat loss to the environment
self.w2 = ct.Wall(self.r2, self.env, A=1.0, U=2000.0)
# Create the reactor network
self.sim = ct.ReactorNet([self.r1, self.r2])
def test_Reactor(self):
phase = ct.PureFluid('liquidvapor.xml', 'oxygen')
air = ct.Solution('air.xml')
phase.TP = 93, 4e5
r1 = ct.Reactor(phase)
r1.volume = 0.1
air.TP = 300, 4e5
r2 = ct.Reactor(air)
r2.volume = 10.0
air.TP = 500, 4e5
env = ct.Reservoir(air)
w1 = ct.Wall(r1,r2)
w1.expansion_rate_coeff = 1e-3
w2 = ct.Wall(env,r1, Q=500000, A=1)
net = ct.ReactorNet([r1,r2])
net.atol = 1e-10
net.rtol = 1e-6
states = ct.SolutionArray(phase, extra='t')
for t in np.arange(0.0, 60.0, 1):
net.advance(t)
states.append(TD=r1.thermo.TD, t=net.time)
self.assertEqual(states.X[0], 0)
self.assertEqual(states.X[-1], 1)
self.assertNear(states.X[30], 0.54806, 1e-4)
def setup_reactor(self):
self.gas = ct.Solution(self.rxnmech)
self.xinit = {"O2": 0.21, "N2": 0.79}
self.gas.TPX = self.T0, self.p0, self.xinit
self.injection_gas, _ = setup_injection_gas(self.rxnmech,
self.fuel,
pure_fuel=True)
self.injection_gas.TP = self.T0, self.p0
fuel_res = ct.Reservoir(self.injection_gas)
# Create the reactor object
self.reactor = ct.Reactor(self.gas)
self.rempty = ct.Reactor(self.gas)
# Set the initial states of the reactor
self.reactor.chemistry_enabled = True
self.reactor.volume = self.history["V"][0]
# Add in a fuel injector
self.injector = ct.MassFlowController(fuel_res, self.reactor)
# Add in a wall that moves according to piston velocity
self.piston = ct.Wall(
left=self.reactor,
right=self.rempty,
A=np.pi / 4.0 * self.bore**2,
U=0.0,
velocity=self.history["piston_velocity"][0],
)
# Create the network object
self.sim = ct.ReactorNet([self.reactor])
def make_reactors(self,
independent=True,
n_reactors=2,
T1=300,
P1=101325,
X1='O2:1.0',
T2=300,
P2=101325,
X2='O2:1.0'):
self.net = ct.ReactorNet()
self.gas1 = ct.Solution('h2o2.xml')
self.gas1.TPX = T1, P1, X1
self.r1 = ct.Reactor(self.gas1)
self.net.add_reactor(self.r1)
if independent:
self.gas2 = ct.Solution('h2o2.xml')
else:
self.gas2 = self.gas1
if n_reactors >= 2:
self.gas2.TPX = T2, P2, X2
self.r2 = ct.Reactor(self.gas2)
self.net.add_reactor(self.r2)
def makeReactors(self):
self.net = ct.ReactorNet()
self.gas = ct.Solution('diamond.xml', 'gas')
self.solid = ct.Solution('diamond.xml', 'diamond')
self.interface = ct.Interface('diamond.xml', 'diamond_100',
(self.gas, self.solid))
self.r1 = ct.Reactor(self.gas)
self.net.addReactor(self.r1)
self.r2 = ct.Reactor(self.gas)
self.net.addReactor(self.r2)
self.w = ct.Wall(self.r1, self.r2)
def setup():
net = ct.ReactorNet()
gas.TPX = 900, 101325, 'H2:0.1, OH:1e-7, O2:0.1, AR:1e-5'
r = ct.Reactor(gas)
net.addReactor(r)
return r, net
def eval_idt(args):
mech, options, x = args
gas = global_var.gases[mech]
t_fin = options.t_fin
time_vec = []
temp_vec = []
# DCN Conditions
p = options.pres # Pa
t = options.temp # K
phi = options.phi
# Add air to the mixture
stoich_o2 = 0.0
for idx, species in enumerate(options.palette):
stoich_o2 += x[idx] * (gas.n_atoms(species, 'C') +
0.25 * gas.n_atoms(species, 'H'))
# Set gas composition with air
x_mod = (options.phi / stoich_o2) * x
comp_string = set_gas_using_palette(gas, options, t, p, x_mod)
comp_string += ',O2:1,N2:3.76'
gas.TPX = t, p, comp_string
# Create reactor network
r = ct.Reactor(gas)
sim = ct.ReactorNet([r])
# Advance the reactor
time = 0.0
time_vec.append(time)
while time < t_fin:
time = sim.step()
time_vec.append(time)
temp_vec.append(r.T)
# Find maximum slope of temperature
max_der = 0.0
der = 0.0
index = 0
for idx, val in enumerate(temp_vec):
der = (temp_vec[idx] - temp_vec[idx-1]) / \
(time_vec[idx] - time_vec[idx-1])
if abs(der) > max_der:
max_der = der
index = idx
if temp_vec[index] < t:
return -1
else:
print str(["{:0.3f}".format(y)
for y in x]) + ", " + str("{:0.7e}".format(time_vec[index]))
#print str(options.pres) + ", " + str(options.temp) + ", " + str(options.phi) + ", " + str("{:0.7e}".format(time_vec[index]))
sys.stdout.flush()
return time_vec[index]
def setup(reverse=False):
net = ct.ReactorNet()
gas1 = ct.Solution('h2o2.xml')
gas1.TPX = 900, 101325, 'H2:0.1, OH:1e-7, O2:0.1, AR:1e-5'
rA = ct.Reactor(gas1)
gas2 = ct.Solution('h2o2.xml')
gas2.TPX = 920, 101325, 'H2:0.1, OH:1e-7, O2:0.1, AR:0.5'
rB = ct.Reactor(gas2)
if reverse:
net.addReactor(rB)
net.addReactor(rA)
else:
net.addReactor(rA)
net.addReactor(rB)
return rA, rB, net
def test_cantera_reactornet():
"""
Testing basic Cantera ReactorNet functionality
"""
g = get_gas()
ctreactor = ct.Reactor(g)
ctnet = ct.ReactorNet([ctreactor])
ctnet.advance(0.01)
def test_sensitivities2(self):
net = ct.ReactorNet()
gas1 = ct.Solution('diamond.xml', 'gas')
solid = ct.Solution('diamond.xml', 'diamond')
interface = ct.Interface('diamond.xml', 'diamond_100',
(gas1, solid))
r1 = ct.Reactor(gas1)
net.addReactor(r1)
gas2 = ct.Solution('h2o2.xml')
gas2.TPX = 900, 101325, 'H2:0.1, OH:1e-7, O2:0.1, AR:1e-5'
r2 = ct.Reactor(gas2)
net.addReactor(r2)
w = ct.Wall(r1, r2)
w.left.kinetics = interface
C = np.zeros(interface.nSpecies)
C[0] = 0.3
C[4] = 0.7
w.left.coverages = C
w.left.addSensitivityReaction(2)
r2.addSensitivityReaction(18)
for T in (901, 905, 910, 950, 1500):
while r2.T < T:
net.step(1.0)
S = net.sensitivities()
K1 = gas1.nSpecies + interface.nSpecies
# Constant internal energy and volume should generate zero
# sensitivity coefficients
self.assertArrayNear(S[0:2,:], np.zeros((2,2)))
self.assertArrayNear(S[K1+2:K1+4,:], np.zeros((2,2)))
S11 = np.linalg.norm(S[2:K1+2,0])
S21 = np.linalg.norm(S[2:K1+2,1])
S12 = np.linalg.norm(S[K1+4:,0])
S22 = np.linalg.norm(S[K1+4:,1])
self.assertTrue(S11 > 1e5 * S12)
self.assertTrue(S22 > 1e5 * S21)
def getAI(self):
gas = Global.gas
ifuel = gas.species_index(self.fuel)
io2 = gas.species_index('O2')
in2 = gas.species_index('N2')
self.putMultiplier(gas)
x = np.zeros(gas.n_species)
x[ifuel] = self.phi
x[io2] = gas.n_atoms(self.fuel, 'C') + 0.25 * \
gas.n_atoms(self.fuel, 'H')
x[in2] = x[io2] * self.n2_o2_ratio
gas.TPX = self.Tin, self.P, x
# Create reactor network
r = ct.Reactor(gas)
sim = ct.ReactorNet([r])
# Advance the reactor
time = 0.0
time0 = 0.0
time1 = 0.0
curT0 = r.T
curT1 = r.T
iteration = 0
#sim.atol = 1e-7
#sim.rtol = 1e-4
try:
while curT1 < self.Ttarget:
time = sim.step()
curT0 = curT1
curT1 = r.T
time0 = time1
time1 = time
iteration += 1
if (time > 4.e2):
print('Current time too large, continuing')
return 4.e2
if (iteration > 100000):
print('Max Iteration reached, continuing')
return 0.
except:
print('Failed! Continuing...')
return 4.e2
weight = (self.Ttarget - curT0) / (curT1 - curT0)
AItime = (1. - weight) * time0 + weight * time1
return AItime
def test_insert(self):
R = ct.Reactor()
f1 = lambda r: r.T
f2 = lambda r: r.kinetics.netProductionRates
self.assertRaises(Exception, f1, R)
self.assertRaises(Exception, f2, R)
g = ct.Solution('h2o2.xml')
g.TP = 300, 101325
R.insert(g)
self.assertNear(R.T, 300)
self.assertEqual(len(R.kinetics.netProductionRates), g.nSpecies)
def setup(order):
gas1.TPX = 1200, 1e3, 'H:0.002, H2:1, CH4:0.01, CH3:0.0002'
gas2.TPX = 900, 101325, 'H2:0.1, OH:1e-7, O2:0.1, AR:1e-5'
net = ct.ReactorNet()
rA = ct.Reactor(gas1)
rB = ct.Reactor(gas2)
if order % 2 == 0:
wA = ct.Wall(rA, rB)
wB = ct.Wall(rB, rA)
else:
wB = ct.Wall(rB, rA)
wA = ct.Wall(rA, rB)
wA.left.kinetics = interface
wB.right.kinetics = interface
wA.area = 0.1
wB.area = 10
C1 = np.zeros(interface.nSpecies)
C2 = np.zeros(interface.nSpecies)
C1[0] = 0.3
C1[4] = 0.7
C2[0] = 0.9
C2[4] = 0.1
wA.left.coverages = C1
wB.right.coverages = C2
if order // 2 == 0:
net.addReactor(rA)
net.addReactor(rB)
else:
net.addReactor(rB)
net.addReactor(rA)
return rA,rB,wA,wB,net
def setUp(self):
# reservoir to represent the environment
self.gas0 = ct.Solution('air.xml')
self.gas0.TP = 300, ct.one_atm
self.env = ct.Reservoir(self.gas0)
# reactor to represent the side filled with Argon
self.gas1 = ct.Solution('air.xml')
self.gas1.TPX = 1000.0, 30 * ct.one_atm, 'AR:1.0'
self.r1 = ct.Reactor(self.gas1)
# reactor to represent the combustible mixture
self.gas2 = ct.Solution('h2o2.xml')
self.gas2.TPX = 500.0, 1.5 * ct.one_atm, 'H2:0.5, O2:1.0, AR:10.0'
self.r2 = ct.Reactor(self.gas2)
# Wall between the two reactors
self.w1 = ct.Wall(self.r2, self.r1, A=1.0, K=2e-4, U=400.0)
# Wall to represent heat loss to the environment
self.w2 = ct.Wall(self.r2, self.env, A=1.0, U=2000.0)
# Create the reactor network
self.sim = ct.ReactorNet([self.r1, self.r2])
def test_sensitivities1(self):
net = ct.ReactorNet()
gas = ct.Solution('gri30.xml')
gas.TPX = 1300, 20*101325, 'CO:1.0, H2:0.1, CH4:0.1, H2O:0.5'
r1 = ct.Reactor(gas)
net.addReactor(r1)
self.assertEqual(net.nSensitivityParams, 0)
r1.addSensitivityReaction(40)
r1.addSensitivityReaction(41)
net.advance(0.1)
self.assertEqual(net.nSensitivityParams, 2)
self.assertEqual(net.nVars, gas.nSpecies + 2)
S = net.sensitivities()
self.assertEqual(S.shape, (net.nVars, net.nSensitivityParams))
def advance(solution_object):
reactor = ct.Reactor(solution_object)
sim = ct.ReactorNet([reactor])
current_time = 0.0
end_time = 5.0e-3
time_array = []
temperature_array = []
data_index = 0
while current_time < end_time:
data_index += 1
current_time = sim.step(end_time)
time_array.append(current_time)
temperature_array.append(reactor.T)
time_array = np.array(time_array)
temperature_array = np.array(temperature_array)
temperature_profile = np.vstack((time_array, temperature_array)).T
return [temperature_profile, time_array, temperature_array]
def getAI(self):
gas = Global.gas
ifuel = gas.species_index(self.fuel)
io2 = gas.species_index('O2')
in2 = gas.species_index('N2')
self.putMultiplier(gas)
x = np.zeros(gas.n_species)
x[ifuel] = self.phi
x[io2] = gas.n_atoms(self.fuel, 'C') + 0.25 * \
gas.n_atoms(self.fuel, 'H')
x[in2] = x[io2] * self.n2_o2_ratio
gas.TPX = self.Tin, self.P, x
# Create reactor network
r = ct.Reactor(gas)
sim = ct.ReactorNet([r])
# Advance the reactor
time = 0.0
time0 = 0.0
time1 = 0.0
curT0 = r.T
curT1 = r.T
#sim.atol = 1e-7
#sim.rtol = 1e-4
while curT1 < self.Ttarget:
time = sim.step()
curT0 = curT1
curT1 = r.T
time0 = time1
time1 = time
weight = (self.Ttarget - curT0) / (curT1 - curT0)
AItime = (1. - weight) * time0 + weight * time1
logging.debug('Done Ignition time computation')
return AItime
def forward(self):
estimatedIgnitionDelayTimes = 0.005
igni = []
for i, tem in enumerate(self.tem):
ideal_gas = ct.Solution(self.file) # 要不要加呢
reactorTemperature10 = tem # 这里temperature改成每一个温度
ideal_gas.TP = reactorTemperature10, self.p1
ideal_gas.X = self.conditions
r = ct.Reactor(contents=ideal_gas)
reactorNetwork = ct.ReactorNet([r])
timeHistory = ct.SolutionArray(ideal_gas, extra=['t'])
t = 0
counter = 0
while t < estimatedIgnitionDelayTimes:
t = reactorNetwork.step()
if not counter % 20:
timeHistory.append(r.thermo.state, t=t)
counter += 1
tau = self.ignitionDelay(timeHistory, 'OH')
igni.append(tau) # 工况1的第一个温度的着火延迟
return igni
def run_sim(solution_object, condition, sys_args='none', **usr_args ):
"""
Function to run Cantera reactor simulation for autoigntion conditions
Parameters
----------
solution_object : obj
Cantera solution object
condition
An object contining initial conditions (temperature, pressure, mole fractions)
Returns
----------
Output
Plot of Temp vs Time
Points of interest
CSV file
Hdf5 file
mass_fractions.hdf5 : [initial_condition]
[index]
[Pressure]
[Reaction Rates of Progress]
[Species Mass Fractions]
[Species Net Production Rates Original]
[Temp]
[Time]
return_obj : obj
sim result
.time
.temp
.initial_temperature_array
.sp_data
.test (h5py object)
.tau
.Temp
.frac
Example
-------
run_sim(gas_solution, points='y', plot='y', initial_sim='y')
"""
func_start_time = tm.time()
solution = solution_object
initial_temperature = float(condition.temperature)
pressure = float(condition.pressure)*float(ct.one_atm)
#check if species in solution
frac = ''
for reactant in condition.species.iteritems():
if reactant[0] in solution.species_names:
frac += str(reactant[0]) + ':' + str(reactant[1]) + ','
frac = frac[:-1]
solution.TPX = initial_temperature, pressure, frac #101.325 kPa
species = solution.species()
reactions = solution.reactions()
#run sim to find ignition delay from dT/dt max
reactor = ct.Reactor(solution)
simulation = ct.ReactorNet([reactor])
current_time = 0.0
stop_time = 5.0e-3
group_index = 0
times1 = []
temps = [] #first column is time, second is temperature
mass = reactor.mass
sdata = np.zeros([0, len(reactor.Y)])
production_data = np.zeros([0, len(solution.net_production_rates)])
state_list = list()
f1 = h5py.File('mass_fractions.hdf5', 'a')
try:
group_name = str(initial_temperature) + '_' + str(pressure) + '_' + str(frac)
except ValueError:
print "Duplicate initial conditions, or check to make sure mass fractions file isn't in directory. If it is, delete it"""
individual = f1.create_group(group_name)
timer_start =tm.time()
while current_time < stop_time:
group_index += 1
try:
current_time = simulation.step()
except Exception:
error_string = 'Cantera autoignition_error @ %sK initial temperature' %initial_temperature
print error_string
return
times1.append(current_time)
temps.append(reactor.T)
species_data = reactor.Y
grp = individual.create_group(str(group_index))
grp['Temp'] = reactor.T
grp['Time'] = current_time
grp['Pressure'] = reactor.thermo.P
species_production_rates = reactor.kinetics.net_production_rates
net_rates_of_progress = reactor.kinetics.net_rates_of_progress
grp.create_dataset('Species Mass Fractions', data=species_data)
grp.create_dataset('Reaction Rates of Progress', data=net_rates_of_progress)
grp.create_dataset('Species Net Production Rates Original', data=species_production_rates)
species_data = species_data[:, np.newaxis].T #translate from [n, 1] to [1,n]
sdata = np.vstack((sdata, species_data))
production_rates = np.array(solution.net_production_rates)
production_rates = production_rates[:, np.newaxis].T
production_data = np.vstack((production_data, production_rates))
sample = get_range(times1, temps, sdata, production_data)
timer_stop = tm.time()
#strips all data except that within a 40 point sample range around ignition
for grp in f1[group_name].keys():
if int(grp) not in range((sample.index-20), (sample.index+20)):
f1[group_name].__delitem__(str(grp))
#f1.close()
#utility functions
def plot():
import matplotlib.pyplot as plt
plt.clf()
#plot combustion point
plt.plot(sample.derivative_max[0], sample.derivative_max[1], 'ro', ms=7, label='ignition point')
#plot initial and final sample points
plt.plot(sample.initial_point[0], sample.initial_point[1], 'rx', ms=5, mew=2)
plt.plot(sample.final_point[0], sample.final_point[1], 'rx', ms=5, mew=2)
#plot temp vs time
plt.plot(sample.times_total, sample.temps_total)
plt.xlabel('Time (s)')
plt.title('Mixture Temperature vs Time')
plt.legend()
plt.ylabel('Temperature (C)')
#plt.axis([0, 1.2, 900, 2800])
plt.show()
def writecsv(sdata):
names = str(solution.species_names)
tt = ['Time (s)', 'Temp (K)']
names = solution.species_names
name_array = np.append(tt, names)
sdata = sdata.astype('|S10')
file_data = np.vstack((name_array, sdata))
#open and write to file
input_file_name_stripped = os.path.splitext(data_file)[0]
output_file_name = os.path.join(input_file_name_stripped + '_species_data.csv')
print output_file_name
with open(output_file_name, 'wb') as f:
np.savetxt(f, file_data, fmt=('%+12s'), delimiter=',')
#os.system('atom '+ output_file_name)
def writehdf5(sdata):
#format matrix for hdf5
names = str(solution.species_names)
tt = ['Time (s)', 'Temp (K)']
names = solution.species_names
name_array = np.append(tt, names)
sdata = sdata.astype('|S10')
file_data = np.vstack((name_array, sdata))
#open and write to file
input_file_name_stripped = os.path.splitext(data_file)[0]
output_file_name = os.path.join(input_file_name_stripped + '_species_data.hdf5')
with h5py.File(output_file_name, 'w') as f:
Times = f.create_dataset("Times", data=sample.times)
Temps = f.create_dataset("Temps", data=sample.temps)
sgroup = f.create_group('Species_Data')
for i, sp in enumerate(solution.species_names):
sgroup.create_dataset(sp, data=sdata[:, i+2])
def points():
print("\nTime[s] Temp[K] Index Point")
print(str(sample.initial_point[0]) + " " + str("{0:.2f}".format(sample.initial_point[1]))\
+ " " + str(sample.initial_point[2]) + " " + "Initial sample point")
print(str(sample.tau) + " " + str("{0:.2f}".format(sample.derivative_max[1])) + " " + str(sample.derivative_max[2])\
+ " " + "Ignition point")
print(str(sample.final_point[0]) + " " + str("{0:.2f}".format(sample.final_point[1]))\
+ " " + str(sample.final_point[2]) + " " + "Final sample point")
#terminal use case
if sys_args is not 'none':
if sys_args.plot:
plot()
if sys_args.writecsv:
writecsv(sample.species_data)
if sys_args.writehdf5:
writehdf5(sample.species_data)
if sys_args.points:
points()
class return_obj:
def __init__(self, time, temp, sp_data, f1, tau, Temp, frac):
self.time = time
self.temp = temp
self.initial_temperature_array = []
self.sp_data = sp_data
self.test = f1
self.tau = tau
self.Temp = initial_temperature
self.frac = frac
self.tau_array = []
#print 'autoignition time: %0.5f' %(tm.time()-func_start_time)
return return_obj(sample.times, sample.temps, sample.species_data, f1, sample.tau, initial_temperature, frac)
"sdata is an array of 40 timesteps, with each instance containing an array of species"
"mass fractions at that instant"
fuel_mw = gas.mean_molecular_weight
# use predefined function Air() for the air inlet
air = ct.Solution('air.xml')
air_in = ct.Reservoir(air)
air_mw = air.mean_molecular_weight
# 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.
gas.TPX = 300.0, ct.one_atm, 'H:1.0'
igniter = ct.Reservoir(gas)
# create the combustor, and fill it in initially with N2
gas.TPX = 300.0, ct.one_atm, 'N2:1.0'
combustor = ct.Reactor(gas)
combustor.volume = 1.0
# create a reservoir for the exhaust
exhaust = ct.Reservoir(gas)
# lean combustion, phi = 0.5
equiv_ratio = 0.5
# compute fuel and air mass flow rates
factor = 0.1
air_mdot = factor * 9.52 * air_mw
fuel_mdot = factor * equiv_ratio * 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
length = 2.0 # reactor length [m]
area = 7.85398e-5 # cross section area [m2]
n_reactor = 200 # number of divided reactor
Tout = 100.0 + 273.15 # outer temperature [K]
area_wall = 0.0628329 # heat transfer wall area [m2]
ht = 700.0 # heat transfer coef. [W/m2/K]
# define object
gas = ct.Solution('water.cti', 'liquid_water')
gas.TPX = Tin, p, comp
mdot = vin * area * gas.density
dx = length / n_reactor
#r = ct.IdealGasReactor(gas)
r = ct.Reactor(gas) # since water is not ideal gas
r.volume = area * dx
upstream = ct.Reservoir(gas, name='upstream')
downstream = ct.Reservoir(gas, name='downstream')
m = ct.MassFlowController(upstream, r, mdot=mdot)
v = ct.PressureController(r, downstream, master=m, K=1.0e-5)
gas.TPX = Tout, p, comp
outer = ct.Reservoir(gas)
wall = ct.Wall(outer, r, U=ht)
wall.area = area_wall / n_reactor
sim = ct.ReactorNet([r])
# solve
import os
import csv
import numpy as np
import cantera as ct
#-----------------------------------------------------------------------
# First create each gas needed, and a reactor or reservoir for each one.
#-----------------------------------------------------------------------
# create an argon gas object and set its state
ar = ct.Solution('argon.xml')
ar.TP = 1000.0, 20.0 * ct.one_atm
# create a reactor to represent the side of the cylinder filled with argon
r1 = ct.Reactor(ar)
# create a reservoir for the environment, and fill it with air.
env = ct.Reservoir(ct.Solution('air.xml'))
# use GRI-Mech 3.0 for the methane/air mixture, and set its initial state
gri3 = ct.Solution('gri30.xml')
gri3.TPX = 500.0, 0.2 * ct.one_atm, 'CH4:1.1, O2:2, N2:7.52'
# create a reactor for the methane/air side
r2 = ct.Reactor(gri3)
#-----------------------------------------------------------------------------
# Now couple the reactors by defining common walls that may move (a piston) or
# conduct heat
#-----------------------------------------------------------------------------
import numpy as np
import cantera as ct
import math
import csv
import matplotlib.pyplot as plt
mech = 'gri30.cti'
gas = ct.Solution('gri30.xml')
#mieszanka
T = 1000.0
P = 200000
X = 'C2H4:0.5 O2:3 N2:11.28'
gas.TPX = T, P, X
r = ct.Reactor(gas)
sim = ct.ReactorNet([r])
times = np.zeros(2000)
data = np.zeros([2000, 4])
tk = 0.5
dt = tk / 2000
time = 0
n = 0
while n < 2000:
time += dt
sim.advance(time)
times[n] = time
def run_reactor(
cti_file,
t_array=[528],
p_array=[75],
v_array=[0.00424],
h2_array=[0.75],
co2_array=[0.5],
rtol=1.0e-11,
atol=1.0e-22,
reactor_type=0,
energy="off",
sensitivity=False,
sensatol=1e-6,
sensrtol=1e-6,
reactime=1e5,
):
import pandas as pd
import numpy as np
import time
import cantera as ct
from matplotlib import pyplot as plt
import csv
import math
import os
import sys
import re
import itertools
import logging
from collections import defaultdict
import git
try:
array_i = int(os.getenv("SLURM_ARRAY_TASK_ID"))
except TypeError:
array_i = 0
# get git commit hash and message
repo = git.Repo("/work/westgroup/lee.ting/cantera/ammonia/")
git_sha = str(repo.head.commit)[0:6]
git_msg = str(repo.head.commit.message)[0:20].replace(" ", "_").replace(
"'", "_")
# this should probably be outside of function
settings = list(
itertools.product(t_array, p_array, v_array, h2_array, co2_array))
# constants
pi = math.pi
# set initial temps, pressures, concentrations
temp = settings[array_i][0] # kelvin
temp_str = str(temp)[0:3]
pressure = settings[array_i][1] * ct.one_atm # Pascals
X_h2 = settings[array_i][3]
x_h2_str = str(X_h2)[0:3].replace(".", "_")
x_CO_CO2_str = str(settings[array_i][4])[0:3].replace(".", "_")
if X_h2 == 0.75:
X_h2o = 0.05
else:
X_h2o = 0
X_co = (1 - (X_h2 + X_h2o)) * (settings[array_i][4])
X_co2 = (1 - (X_h2 + X_h2o)) * (1 - settings[array_i][4])
# normalize mole fractions just in case
# X_co = X_co/(X_co+X_co2+X_h2)
# X_co2= X_co2/(X_co+X_co2+X_h2)
# X_h2 = X_h2/(X_co+X_co2+X_h2)
mw_co = 28.01e-3 # [kg/mol]
mw_co2 = 44.01e-3 # [kg/mol]
mw_h2 = 2.016e-3 # [kg/mol]
mw_h2o = 18.01528e-3 # [kg/mol]
co2_ratio = X_co2 / (X_co + X_co2)
h2_ratio = (X_co2 + X_co) / X_h2
# CO/CO2/H2/H2: typical is
concentrations_rmg = {"O2(2)": X_co, "NH3(6)": X_co2, "He": X_h2}
# initialize cantera gas and surface
gas = ct.Solution(cti_file, "gas")
# surf_grab = ct.Interface(cti_file,'surface1_grab', [gas_grab])
surf = ct.Interface(cti_file, "surface1", [gas])
# gas_grab.TPX =
gas.TPX = temp, pressure, concentrations_rmg
surf.TP = temp, pressure
# create gas inlet
inlet = ct.Reservoir(gas)
# create gas outlet
exhaust = ct.Reservoir(gas)
# Reactor volume
rradius = 35e-3
rlength = 70e-3
rvol = (rradius**2) * pi * rlength
# Catalyst Surface Area
site_density = (surf.site_density * 1000
) # [mol/m^2]cantera uses kmol/m^2, convert to mol/m^2
cat_weight = 4.24e-3 # [kg]
cat_site_per_wt = (300 *
1e-6) * 1000 # [mol/kg] 1e-6mol/micromole, 1000g/kg
cat_area = site_density / (cat_weight * cat_site_per_wt) # [m^3]
# reactor initialization
if reactor_type == 0:
r = ct.Reactor(gas, energy=energy)
reactor_type_str = "Reactor"
elif reactor_type == 1:
r = ct.IdealGasReactor(gas, energy=energy)
reactor_type_str = "IdealGasReactor"
elif reactor_type == 2:
r = ct.ConstPressureReactor(gas, energy=energy)
reactor_type_str = "ConstPressureReactor"
elif reactor_type == 3:
r = ct.IdealGasConstPressureReactor(gas, energy=energy)
reactor_type_str = "IdealGasConstPressureReactor"
rsurf = ct.ReactorSurface(surf, r, A=cat_area)
r.volume = rvol
surf.coverages = "X(1):1.0"
# flow controllers (Graaf measured flow at 293.15 and 1 atm)
one_atm = ct.one_atm
FC_temp = 293.15
volume_flow = settings[array_i][2] # [m^3/s]
molar_flow = volume_flow * one_atm / (8.3145 * FC_temp) # [mol/s]
mass_flow = molar_flow * (X_co * mw_co + X_co2 * mw_co2 + X_h2 * mw_h2 +
X_h2o * mw_h2o) # [kg/s]
mfc = ct.MassFlowController(inlet, r, mdot=mass_flow)
# A PressureController has a baseline mass flow rate matching the 'master'
# MassFlowController, with an additional pressure-dependent term. By explicitly
# including the upstream mass flow rate, the pressure is kept constant without
# needing to use a large value for 'K', which can introduce undesired stiffness.
outlet_mfc = ct.PressureController(r, exhaust, master=mfc, K=0.01)
# initialize reactor network
sim = ct.ReactorNet([r])
# set relative and absolute tolerances on the simulation
sim.rtol = 1.0e-11
sim.atol = 1.0e-22
#################################################
# Run single reactor
#################################################
# round numbers so they're easier to read
# temp_str = '%s' % '%.3g' % tempn
cat_area_str = "%s" % "%.3g" % cat_area
results_path = (
os.path.dirname(os.path.abspath(__file__)) +
f"/{git_sha}_{git_msg}/{reactor_type_str}/transient/{temp_str}/results"
)
# results_path_csp = (
# os.path.dirname(os.path.abspath(__file__))
# + f"/{git_sha}_{git_msg}/{reactor_type_str}/transient/{temp_str}/results/csp"
# )
flux_path = (
os.path.dirname(os.path.abspath(__file__)) +
f"/{git_sha}_{git_msg}/{reactor_type_str}/transient/{temp_str}/flux_diagrams/{x_h2_str}/{x_CO_CO2_str}"
)
try:
os.makedirs(results_path, exist_ok=True)
except OSError as error:
print(error)
# try:
# os.makedirs(results_path_csp, exist_ok=True)
# except OSError as error:
# print(error)
try:
os.makedirs(flux_path, exist_ok=True)
except OSError as error:
print(error)
gas_ROP_str = [i + " ROP [kmol/m^3 s]" for i in gas.species_names]
# surface ROP reports gas and surface ROP. these values might be redundant, not sure.
gas_surf_ROP_str = [
i + " surface ROP [kmol/m^2 s]" for i in gas.species_names
]
surf_ROP_str = [i + " ROP [kmol/m^2 s]" for i in surf.species_names]
gasrxn_ROP_str = [
i + " ROP [kmol/m^3 s]" for i in gas.reaction_equations()
]
surfrxn_ROP_str = [
i + " ROP [kmol/m^2 s]" for i in surf.reaction_equations()
]
output_filename = (
results_path +
f"/Spinning_basket_area_{cat_area_str}_energy_{energy}" +
f"_temp_{temp}_h2_{x_h2_str}_COCO2_{x_CO_CO2_str}.csv")
# output_filename_csp = (
# results_path_csp
# + f"/Spinning_basket_area_{cat_area_str}_energy_{energy}"
# + f"_temp_{temp}_h2_{x_h2_str}_COCO2_{x_CO_CO2_str}.csv"
# )
outfile = open(output_filename, "w")
# outfile_csp = open(output_filename_csp, "w")
writer = csv.writer(outfile)
# writer_csp = csv.writer(outfile_csp)
# Sensitivity atol, rtol, and strings for gas and surface reactions if selected
# slows down script by a lot
if sensitivity:
sim.rtol_sensitivity = sensrtol
sim.atol_sensitivity = sensatol
sens_species = [
"NH3(6)"
] #change THIS to your species, can add "," and other species
# turn on sensitive reactions/species
for i in range(gas.n_reactions):
r.add_sensitivity_reaction(i)
for i in range(surf.n_reactions):
rsurf.add_sensitivity_reaction(i)
# for i in range(gas.n_species):
# r.add_sensitivity_species_enthalpy(i)
# for i in range(surf.n_species):
# rsurf.add_sensitivity_species_enthalpy(i)
for j in sens_species:
gasrxn_sens_str = [
j + " sensitivity to " + i for i in gas.reaction_equations()
]
surfrxn_sens_str = [
j + " sensitivity to " + i for i in surf.reaction_equations()
]
# gastherm_sens_str = [j + " thermo sensitivity to " + i for i in gas.species_names]
# surftherm_sens_str = [j + " thermo sensitivity to " + i for i in surf.species_names]
sens_list = gasrxn_sens_str + surfrxn_sens_str # + gastherm_sens_str
writer.writerow([
"T (C)",
"P (atm)",
"V (M^3/s)",
"X_co initial",
"X_co2initial",
"X_h2 initial",
"X_h2o initial",
"CO2/(CO2+CO)",
"(CO+CO2/H2)",
"T (C) final",
"Rtol",
"Atol",
"reactor type",
] + gas.species_names + surf.species_names + gas_ROP_str +
gas_surf_ROP_str + surf_ROP_str + gasrxn_ROP_str +
surfrxn_ROP_str + sens_list)
else:
writer.writerow([
"T (C)",
"P (atm)",
"V (M^3/s)",
"X_co initial",
"X_co2 initial",
"X_h2 initial",
"X_h2o initial",
"CO2/(CO2+CO)",
"(CO+CO2/H2)",
"T (C) final",
"Rtol",
"Atol",
"reactor type",
] + gas.species_names + surf.species_names + gas_ROP_str +
gas_surf_ROP_str + surf_ROP_str + gasrxn_ROP_str +
surfrxn_ROP_str)
# writer_csp.writerow(
# ["iter", "t", "dt", "Density[kg/m3]", "Pressure[Pascal]", "Temperature[K]",]
# + gas.species_names
# + surf.species_names
# )
t = 0.0
dt = 0.1
iter_ct = 0
# run the simulation
first_run = True
while t < reactime:
# save flux diagrams at beginning of run
if first_run == True:
save_flux_diagrams(gas, suffix=flux_path, timepoint="beginning")
save_flux_diagrams(surf, suffix=flux_path, timepoint="beginning")
first_run = False
t += dt
sim.advance(t)
# if t % 10 < 0.01:
if sensitivity:
# get sensitivity for sensitive species i (e.g. methanol) in reaction j
for i in sens_species:
g_nrxn = gas.n_reactions
s_nrxn = surf.n_reactions
# g_nspec = gas.n_species
# s_nspec = surf.n_species
gas_sensitivities = [
sim.sensitivity(i, j) for j in range(g_nrxn)
]
surf_sensitivities = [
sim.sensitivity(i, j)
for j in range(g_nrxn, g_nrxn + s_nrxn)
]
# gas_therm_sensitivities = [sim.sensitivity(i,j)
# for j in range(g_nrxn+s_nrxn,g_nrxn+s_nrxn+g_nspec)]
# surf_therm_sensitivities = [sim.sensitivity(i,j)
# for j in range(g_nrxn+s_nrxn+g_nspec,g_nrxn+s_nrxn+g_nspec+s_nspec)]
sensitivities_all = (
gas_sensitivities + surf_sensitivities
# + gas_therm_sensitivities
)
writer.writerow([
temp,
pressure,
volume_flow,
X_co,
X_co2,
X_h2,
X_h2o,
co2_ratio,
h2_ratio,
gas.T,
sim.rtol,
sim.atol,
reactor_type_str,
] + list(gas.X) + list(surf.X) + list(gas.net_production_rates) +
list(surf.net_production_rates) +
list(gas.net_rates_of_progress) +
list(surf.net_rates_of_progress) +
sensitivities_all)
else:
writer.writerow([
temp,
pressure,
volume_flow,
X_co,
X_co2,
X_h2,
X_h2o,
co2_ratio,
h2_ratio,
gas.T,
sim.rtol,
sim.atol,
reactor_type_str,
] + list(gas.X) + list(surf.X) + list(gas.net_production_rates) +
list(surf.net_production_rates) +
list(gas.net_rates_of_progress) +
list(surf.net_rates_of_progress))
# writer_csp.writerow(
# [
# iter_ct,
# sim.time,
# dt,
# gas.density,
# gas.P,
# gas.T,
# ]
# + list(gas.X)
# + list(surf.X)
# )
iter_ct += 1
outfile.close()
# outfile_csp.close()
# save flux diagrams at the end of the run
save_flux_diagrams(gas, suffix=flux_path, timepoint="end")
save_flux_diagrams(surf, suffix=flux_path, timepoint="end")
return
def run_reactor(
cti_file,
t_array=[548],
surf_t_array=[
548
], # not used, but will be for different starting temperatures
p_array=[1],
v_array=[2.771e-10
], # 14*7*(140e-4)^2*π/2*0.9=0.0002771(cm^3)=2.771e-10(m^3)
o2_array=[0.88],
nh3_array=[0.066],
rtol=1.0e-11,
atol=1.0e-22,
reactor_type=0,
energy="off",
sensitivity=False,
sensatol=1e-6,
sensrtol=1e-6,
reactime=1e5,
):
# 14 aluminum plates, each of them containing seven semi-cylindrical microchannels of 280 µm width
# and 140 µm depth, 9 mm long, arranged at equal distances of 280 µm
try:
array_i = int(os.getenv("SLURM_ARRAY_TASK_ID"))
except TypeError:
array_i = 0
# get git commit hash and message
rmg_model_path = "../ammonia"
repo = git.Repo(rmg_model_path)
date = time.localtime(repo.head.commit.committed_date)
git_date = f"{date[0]}_{date[1]}_{date[2]}_{date[3]}{date[4]}"
git_sha = str(repo.head.commit)[0:6]
git_msg = str(repo.head.commit.message)[0:50].replace(" ", "_").replace(
"'", "_").replace("\n", "")
git_file_string = f"{git_date}_{git_sha}_{git_msg}"
# set sensitivity string for file path name
if sensitivity:
sensitivity_str = "on"
else:
sensitivity_str = "off"
# this should probably be outside of function
settings = list(
itertools.product(t_array, surf_t_array, p_array, v_array, o2_array,
nh3_array))
# constants
pi = math.pi
# set initial temps, pressures, concentrations
temp = settings[array_i][1] # kelvin
temp_str = str(temp)[0:3]
pressure = settings[array_i][2] * ct.one_atm # Pascals
surf_temp = temp
X_o2 = settings[array_i][4]
x_O2_str = str(X_o2)[0].replace(".", "_")
X_nh3 = (settings[array_i][5])
x_NH3_str = str(X_nh3)[0:11].replace(".", "_")
X_he = 1 - X_o2 - X_nh3
mw_nh3 = 17.0306e-3 # [kg/mol]
mw_o2 = 31.999e-3 # [kg/mol]
mw_he = 4.002602e-3 # [kg/mol]
o2_ratio = X_nh3 / X_o2
# O2/NH3/He: typical is
concentrations_rmg = {"O2(2)": X_o2, "NH3(6)": X_nh3, "He": X_he}
# initialize cantera gas and surface
gas = ct.Solution(cti_file, "gas")
surf = ct.Interface(cti_file, "surface1", [gas])
# initialize temperatures
gas.TPX = temp, pressure, concentrations_rmg
surf.TP = temp, pressure # change this to surf_temp when we want a different starting temperature for the surface
# if a mistake is made with the input,
# cantera will normalize the mole fractions.
# make sure that we are reporting/using
# the normalized values
X_o2 = float(gas["O2(2)"].X)
X_nh3 = float(gas["NH3(6)"].X)
X_he = float(gas["He"].X)
# create gas inlet
inlet = ct.Reservoir(gas)
# create gas outlet
exhaust = ct.Reservoir(gas)
# Reactor volume
number_of_reactors = 1001
rradius = 1.4e-4 #140µm to 0.00014m
rtotal_length = 9e-3 #9mm to 0.009m
rtotal_vol = (rradius**2) * pi * rtotal_length / 2
rlength = rtotal_length / 1001
# divide totareactor total volume
rvol = (rtotal_vol) / number_of_reactors
# Catalyst Surface Area
site_density = (surf.site_density * 1000
) # [mol/m^2] cantera uses kmol/m^2, convert to mol/m^2
cat_area_total = rradius * 2 / 2 * pi * rtotal_length # [m^3]
cat_area = cat_area_total / number_of_reactors
# reactor initialization
if reactor_type == 0:
r = ct.Reactor(gas, energy=energy)
reactor_type_str = "Reactor"
elif reactor_type == 1:
r = ct.IdealGasReactor(gas, energy=energy)
reactor_type_str = "IdealGasReactor"
elif reactor_type == 2:
r = ct.ConstPressureReactor(gas, energy=energy)
reactor_type_str = "ConstPressureReactor"
elif reactor_type == 3:
r = ct.IdealGasConstPressureReactor(gas, energy=energy)
reactor_type_str = "IdealGasConstPressureReactor"
# calculate the available catalyst area in a differential reactor
rsurf = ct.ReactorSurface(surf, r, A=cat_area)
r.volume = rvol
surf.coverages = "X(1):1.0"
# flow controllers
one_atm = ct.one_atm
FC_temp = 293.15
volume_flow = settings[array_i][3] # [m^3/s]
molar_flow = volume_flow * one_atm / (8.3145 * FC_temp) # [mol/s]
mass_flow = molar_flow * (X_nh3 * mw_nh3 + X_o2 * mw_o2 + X_he * mw_he
) # [kg/s]
mfc = ct.MassFlowController(inlet, r, mdot=mass_flow)
# A PressureController has a baseline mass flow rate matching the 'master'
# MassFlowController, with an additional pressure-dependent term. By explicitly
# including the upstream mass flow rate, the pressure is kept constant without
# needing to use a large value for 'K', which can introduce undesired stiffness.
outlet_mfc = ct.PressureController(r, exhaust, master=mfc, K=0.01)
# initialize reactor network
sim = ct.ReactorNet([r])
# set relative and absolute tolerances on the simulation
sim.rtol = 1.0e-8
sim.atol = 1.0e-16
#################################################
# Run single reactor
#################################################
# round numbers for filepath strings so they're easier to read
# temp_str = '%s' % '%.3g' % tempn
cat_area_str = "%s" % "%.3g" % cat_area
# if it doesn't already exist, g
species_path = (os.path.dirname(os.path.abspath(__file__)) +
f"/{git_file_string}/species_pictures")
results_path = (
os.path.dirname(os.path.abspath(__file__)) +
f"/{git_file_string}/{reactor_type_str}/energy_{energy}/sensitivity_{sensitivity_str}/{temp_str}/results"
)
flux_path = (
os.path.dirname(os.path.abspath(__file__)) +
f"/{git_file_string}/{reactor_type_str}/energy_{energy}/sensitivity_{sensitivity_str}/{temp_str}/flux_diagrams/{x_O2_str}/{x_NH3_str}"
)
# create species folder for species pictures if it does not already exist
try:
os.makedirs(species_path, exist_ok=True)
save_pictures(git_path=rmg_model_path, species_path=species_path)
except OSError as error:
print(error)
try:
os.makedirs(results_path, exist_ok=True)
except OSError as error:
print(error)
try:
os.makedirs(flux_path, exist_ok=True)
except OSError as error:
print(error)
gas_ROP_str = [i + " ROP [kmol/m^3 s]" for i in gas.species_names]
# surface ROP reports gas and surface ROP. these values are not redundant
gas_surf_ROP_str = [
i + " surface ROP [kmol/m^2 s]" for i in gas.species_names
]
surf_ROP_str = [i + " ROP [kmol/m^2 s]" for i in surf.species_names]
gasrxn_ROP_str = [
i + " ROP [kmol/m^3 s]" for i in gas.reaction_equations()
]
surfrxn_ROP_str = [
i + " ROP [kmol/m^2 s]" for i in surf.reaction_equations()
]
output_filename = (
results_path +
f"/Spinning_basket_area_{cat_area_str}_energy_{energy}" +
f"_temp_{temp}_O2_{x_O2_str}_NH3_{x_NH3_str}.csv")
outfile = open(output_filename, "w")
writer = csv.writer(outfile)
# Sensitivity atol, rtol, and strings for gas and surface reactions if selected
# slows down script by a lot
if sensitivity:
sim.rtol_sensitivity = sensrtol
sim.atol_sensitivity = sensatol
sens_species = [
"NH3(6)", "O2(2)", "N2(4)", "NO(5)", "N2O(7)"
] #change THIS to your species, can add "," and other species
# turn on sensitive reactions
for i in range(gas.n_reactions):
r.add_sensitivity_reaction(i)
for i in range(surf.n_reactions):
rsurf.add_sensitivity_reaction(i)
# thermo sensitivities. leave off for now as they can cause solver crashes
# for i in range(gas.n_species):
# r.add_sensitivity_species_enthalpy(i)
# for i in range(surf.n_species):
# rsurf.add_sensitivity_species_enthalpy(i)
for j in sens_species:
gasrxn_sens_str = [
j + " sensitivity to " + i for i in gas.reaction_equations()
]
surfrxn_sens_str = [
j + " sensitivity to " + i for i in surf.reaction_equations()
]
# gastherm_sens_str = [j + " thermo sensitivity to " + i for i in gas.species_names]
# surftherm_sens_str = [j + " thermo sensitivity to " + i for i in surf.species_names]
sens_list = gasrxn_sens_str + surfrxn_sens_str # + gastherm_sens_str
writer.writerow([
"Distance (mm)", "T (C)", "P (Pa)", "V (M^3/s)", "X_nh3 initial",
"X_o2 initial", "X_he initial", "(NH3/O2)", "T (C) final", "Rtol",
"Atol", "reactor type", "energy on?"
] + gas.species_names + surf.species_names + gas_ROP_str +
gas_surf_ROP_str + surf_ROP_str + gasrxn_ROP_str +
surfrxn_ROP_str + sens_list)
else:
writer.writerow([
"Distance (mm)", "T (C)", "P (Pa)", "V (M^3/s)", "X_nh3 initial",
"X_o2 initial", "X_he initial", "(NH3/O2)", "T (C) final", "Rtol",
"Atol", "reactor type", "energy on?"
] + gas.species_names + surf.species_names + gas_ROP_str +
gas_surf_ROP_str + surf_ROP_str + gasrxn_ROP_str +
surfrxn_ROP_str)
t = 0.0
dt = 0.1
iter_ct = 0
# run the simulation
first_run = True
distance_mm = 0
for n in range(number_of_reactors):
# Set the state of the reservoir to match that of the previous reactor
gas.TDY = TDY = r.thermo.TDY
inlet.syncState()
sim.reinitialize()
previous_coverages = surf.coverages # in case we want to retry
if n > 0: # Add a first row in the CSV with just the feed
try:
sim.advance_to_steady_state()
except ct.CanteraError:
t = sim.time
sim.set_initial_time(0)
gas.TDY = TDY
surf.coverages = previous_coverages
r.syncState()
sim.reinitialize()
new_target_time = 0.01 * t
logging.warning(
f"Couldn't reach {t:.1g} s so going to try {new_target_time:.1g} s"
)
try:
sim.advance(new_target_time)
except ct.CanteraError:
outfile.close()
raise
# save flux diagrams at beginning of run
if first_run == True:
save_flux_diagrams(gas,
suffix=flux_path,
timepoint="beginning",
species_path=species_path)
save_flux_diagrams(surf,
suffix=flux_path,
timepoint="beginning",
species_path=species_path)
first_run = False
if sensitivity:
# get sensitivity for sensitive species i (e.g. methanol) in reaction j
for i in sens_species:
g_nrxn = gas.n_reactions
s_nrxn = surf.n_reactions
# g_nspec = gas.n_species
# s_nspec = surf.n_species
gas_sensitivities = [
sim.sensitivity(i, j) for j in range(g_nrxn)
]
surf_sensitivities = [
sim.sensitivity(i, j)
for j in range(g_nrxn, g_nrxn + s_nrxn)
]
# gas_therm_sensitivities = [sim.sensitivity(i,j)
# for j in range(g_nrxn+s_nrxn,g_nrxn+s_nrxn+g_nspec)]
# surf_therm_sensitivities = [sim.sensitivity(i,j)
# for j in range(g_nrxn+s_nrxn+g_nspec,g_nrxn+s_nrxn+g_nspec+s_nspec)]
sensitivities_all = (
gas_sensitivities + surf_sensitivities
# + gas_therm_sensitivities
)
writer.writerow([
distance_mm,
temp,
gas.P,
volume_flow,
X_nh3,
X_o2,
X_he,
o2_ratio,
gas.T,
sim.rtol,
sim.atol,
reactor_type_str,
energy,
] + list(gas.X) + list(surf.X) + list(gas.net_production_rates) +
list(surf.net_production_rates) +
list(gas.net_rates_of_progress) +
list(surf.net_rates_of_progress) +
sensitivities_all, )
else:
writer.writerow([
distance_mm,
temp,
gas.P,
volume_flow,
X_nh3,
X_o2,
X_he,
o2_ratio,
gas.T,
sim.rtol,
sim.atol,
reactor_type_str,
energy,
] + list(gas.X) + list(surf.X) + list(gas.net_production_rates) +
list(surf.net_production_rates) +
list(gas.net_rates_of_progress) +
list(surf.net_rates_of_progress))
iter_ct += 1
distance_mm = n * rlength * 1.0e3 # distance in mm
outfile.close()
# save flux diagrams at the end of the run
save_flux_diagrams(gas,
suffix=flux_path,
timepoint="end",
species_path=species_path)
save_flux_diagrams(surf,
suffix=flux_path,
timepoint="end",
species_path=species_path)
return
import sys
import cantera as ct
fmt = '%10.3f %10.1f %10.4f %10.4g %10.4g %10.4g %10.4g'
print('%10s %10s %10s %10s %10s %10s %10s' %
('time [s]', 'T1 [K]', 'T2 [K]', 'V1 [m^3]', 'V2 [m^3]', 'V1+V2 [m^3]',
'X(CO)'))
gas1 = ct.Solution('h2o2.cti')
gas1.TPX = 900.0, ct.one_atm, 'H2:2, O2:1, AR:20'
gas2 = ct.Solution('gri30.xml')
gas2.TPX = 900.0, ct.one_atm, 'CO:2, H2O:0.01, O2:5'
r1 = ct.Reactor(gas1)
r1.volume = 0.5
r2 = ct.Reactor(gas2)
r2.volume = 0.1
w = ct.Wall(r1, r2, K=1.0e3)
net = ct.ReactorNet([r1, r2])
tim = []
t1 = []
t2 = []
v1 = []
v2 = []
v = []
xco = []
xh2 = []
real_gas = ct.Solution('nDodecane_Reitz.cti', 'nDodecane_RK')
# Set the state of the gas object:
real_gas.TP = reactorTemperature, reactorPressure
# Define the fuel, oxidizer and set the stoichiometry:
real_gas.set_equivalence_ratio(phi=1.0,
fuel='c12h26',
oxidizer={
'o2': 1.0,
'n2': 3.76
})
# Create a reactor object and add it to a reactor network
# In this example, this will be the only reactor in the network
r = ct.Reactor(contents=real_gas)
reactorNetwork = ct.ReactorNet([r])
timeHistory_RG = ct.SolutionArray(real_gas, extra=['t'])
# Tic
t0 = time.time()
# This is a starting estimate. If you do not get an ignition within this time,
# increase it
estimatedIgnitionDelayTime = 0.005
t = 0
counter = 1
while (t < estimatedIgnitionDelayTime):
t = reactorNetwork.step()
if (counter % 20 == 0):
# We will save only every 20th value. Otherwise, this takes too long
def run_reactor_ss(
cti_file,
t_array=[528],
p_array=[75],
v_array=[0.00424],
h2_array=[0.75],
co2_array=[0.5],
rtol=1.0e-11,
atol=1.0e-22,
reactor_type=0,
energy="off",
sensitivity=False,
sensatol=1e-6,
sensrtol=1e-6,
reactime=1e5,
):
'''
run the reactor to steady state. saves a single CSV output file with one row of data.
results saved in new folder marked "steady state" under reactor type
'''
import pandas as pd
import numpy as np
import time
import cantera as ct
from matplotlib import pyplot as plt
import csv
import math
import os
import sys
import re
import itertools
import logging
from collections import defaultdict
import git
try:
array_i = int(os.getenv("SLURM_ARRAY_TASK_ID"))
except TypeError:
array_i = 0
# get git commit hash and message
repo = git.Repo("/work/westgroup/lee.ting/cantera/ammonia")
git_sha = str(repo.head.commit)[0:6]
git_msg = str(repo.head.commit.message)[0:20].replace(" ", "_").replace(
"'", "_")
# this should probably be outside of function
settings = list(
itertools.product(t_array, p_array, v_array, h2_array, co2_array))
# constants
pi = math.pi
# set initial temps, pressures, concentrations
temp = settings[array_i][0] # kelvin
temp_str = str(temp)[0:3]
pressure = settings[array_i][1] * ct.one_atm # Pascals
X_h2 = settings[array_i][3]
x_h2_str = str(X_h2)[0:3].replace(".", "_")
x_CO_CO2_str = str(settings[array_i][4])[0:3].replace(".", "_")
if X_h2 == 0.75:
X_h2o = 0.05
else:
X_h2o = 0
X_co = (1 - (X_h2 + X_h2o)) * (settings[array_i][4])
X_co2 = (1 - (X_h2 + X_h2o)) * (1 - settings[array_i][4])
# normalize mole fractions just in case
# X_co = X_co/(X_co+X_co2+X_h2)
# X_co2= X_co2/(X_co+X_co2+X_h2)
# X_h2 = X_h2/(X_co+X_co2+X_h2)
mw_co = 28.01e-3 # [kg/mol]
mw_co2 = 44.01e-3 # [kg/mol]
mw_h2 = 2.016e-3 # [kg/mol]
mw_h2o = 18.01528e-3 # [kg/mol]
co2_ratio = X_co2 / (X_co + X_co2)
h2_ratio = (X_co2 + X_co) / X_h2
# CO/CO2/H2/H2: typical is
concentrations_rmg = {"O2(2)": X_co, "NH3(6)": X_co2, "He": X_h2}
# initialize cantera gas and surface
gas = ct.Solution(cti_file, "gas")
# surf_grab = ct.Interface(cti_file,'surface1_grab', [gas_grab])
surf = ct.Interface(cti_file, "surface1", [gas])
# gas_grab.TPX =
gas.TPX = temp, pressure, concentrations_rmg
surf.TP = temp, pressure
# create gas inlet
inlet = ct.Reservoir(gas)
# create gas outlet
exhaust = ct.Reservoir(gas)
# Reactor volume
rradius = 35e-3
rlength = 70e-3
rvol = (rradius**2) * pi * rlength
# Catalyst Surface Area
site_density = (surf.site_density * 1000
) # [mol/m^2]cantera uses kmol/m^2, convert to mol/m^2
cat_weight = 4.24e-3 # [kg]
cat_site_per_wt = (300 *
1e-6) * 1000 # [mol/kg] 1e-6mol/micromole, 1000g/kg
cat_area = site_density / (cat_weight * cat_site_per_wt) # [m^3]
# reactor initialization
if reactor_type == 0:
r = ct.Reactor(gas, energy=energy)
reactor_type_str = "Reactor"
elif reactor_type == 1:
r = ct.IdealGasReactor(gas, energy=energy)
reactor_type_str = "IdealGasReactor"
elif reactor_type == 2:
r = ct.ConstPressureReactor(gas, energy=energy)
reactor_type_str = "ConstPressureReactor"
elif reactor_type == 3:
r = ct.IdealGasConstPressureReactor(gas, energy=energy)
reactor_type_str = "IdealGasConstPressureReactor"
rsurf = ct.ReactorSurface(surf, r, A=cat_area)
r.volume = rvol
surf.coverages = "X(1):1.0"
# flow controllers (Graaf measured flow at 293.15 and 1 atm)
one_atm = ct.one_atm
FC_temp = 293.15
volume_flow = settings[array_i][2] # [m^3/s]
molar_flow = volume_flow * one_atm / (8.3145 * FC_temp) # [mol/s]
mass_flow = molar_flow * (X_co * mw_co + X_co2 * mw_co2 + X_h2 * mw_h2 +
X_h2o * mw_h2o) # [kg/s]
mfc = ct.MassFlowController(inlet, r, mdot=mass_flow)
# A PressureController has a baseline mass flow rate matching the 'master'
# MassFlowController, with an additional pressure-dependent term. By explicitly
# including the upstream mass flow rate, the pressure is kept constant without
# needing to use a large value for 'K', which can introduce undesired stiffness.
outlet_mfc = ct.PressureController(r, exhaust, master=mfc, K=0.01)
# initialize reactor network
sim = ct.ReactorNet([r])
# set relative and absolute tolerances on the simulation
sim.rtol = 1.0e-11
sim.atol = 1.0e-22
#################################################
# Run single reactor
#################################################
# round numbers so they're easier to read
# temp_str = '%s' % '%.3g' % tempn
cat_area_str = "%s" % "%.3g" % cat_area
results_path = (
os.path.dirname(os.path.abspath(__file__)) +
f"/{git_sha}_{git_msg}/{reactor_type_str}/steady_state/{temp_str}/results"
)
flux_path = (
os.path.dirname(os.path.abspath(__file__)) +
f"/{git_sha}_{git_msg}/{reactor_type_str}/steady_state/{temp_str}/flux_diagrams/{x_h2_str}/{x_CO_CO2_str}"
)
try:
os.makedirs(results_path, exist_ok=True)
except OSError as error:
print(error)
try:
os.makedirs(flux_path, exist_ok=True)
except OSError as error:
print(error)
gas_ROP_str = [i + " ROP [kmol/m^3 s]" for i in gas.species_names]
# surface ROP reports gas and surface ROP. these values are not redundant.
gas_surf_ROP_str = [
i + " surface ROP [kmol/m^2 s]" for i in gas.species_names
]
surf_ROP_str = [i + " ROP [kmol/m^2 s]" for i in surf.species_names]
gasrxn_ROP_str = [
i + " ROP [kmol/m^3 s]" for i in gas.reaction_equations()
]
surfrxn_ROP_str = [
i + " ROP [kmol/m^2 s]" for i in surf.reaction_equations()
]
output_filename = (
results_path +
f"/Spinning_basket_area_{cat_area_str}_energy_{energy}" +
f"_temp_{temp}_h2_{x_h2_str}_COCO2_{x_CO_CO2_str}.csv")
outfile = open(output_filename, "w")
writer = csv.writer(outfile)
writer.writerow([
"T (C)",
"P (atm)",
"V (M^3/s)",
"X_co initial",
"X_co2 initial",
"X_h2 initial",
"X_h2o initial",
"CO2/(CO2+CO)",
"(CO+CO2/H2)",
"T (C) final",
"Rtol",
"Atol",
"reactor type",
] + gas.species_names + surf.species_names + gas_ROP_str +
gas_surf_ROP_str + surf_ROP_str + gasrxn_ROP_str +
surfrxn_ROP_str)
# Run Simulation to steady state
sim.advance_to_steady_state()
# Record steady state data to CSV
writer.writerow([
temp,
pressure,
volume_flow,
X_co,
X_co2,
X_h2,
X_h2o,
co2_ratio,
h2_ratio,
gas.T,
sim.rtol,
sim.atol,
reactor_type_str,
] + list(gas.X) + list(surf.X) + list(gas.net_production_rates) +
list(surf.net_production_rates) +
list(gas.net_rates_of_progress) +
list(surf.net_rates_of_progress))
outfile.close()
# save flux diagrams at the end of the run
save_flux_diagrams(gas, suffix=flux_path, timepoint="end")
save_flux_diagrams(surf, suffix=flux_path, timepoint="end")
return
# Create reservoirs for the two inlet streams and for the outlet stream. The
# upsteam reservoirs could be replaced by reactors, which might themselves be
# connected to reactors further upstream. The outlet reservoir could be
# replaced with a reactor with no outlet, if it is desired to integrate the
# composition leaving the mixer in time, or by an arbitrary network of
# downstream reactors.
res_a = ct.Reservoir(gas_a)
res_b = ct.Reservoir(gas_b)
downstream = ct.Reservoir(gas_b)
# Create a reactor for the mixer. A reactor is required instead of a
# reservoir, since the state will change with time if the inlet mass flow
# rates change or if there is chemistry occurring.
gas_b.TPX = 300.0, ct.one_atm, 'O2:0.21, N2:0.78, AR:0.01'
mixer = ct.Reactor(gas_b)
# create two mass flow controllers connecting the upstream reservoirs to the
# mixer, and set their mass flow rates to values corresponding to
# stoichiometric combustion.
mfc1 = ct.MassFlowController(res_a, mixer, mdot=rho_a * 2.5 / 0.21)
mfc2 = ct.MassFlowController(res_b, mixer, mdot=rho_b * 1.0)
# connect the mixer to the downstream reservoir with a valve.
outlet = ct.Valve(mixer, downstream, K=10.0)
sim = ct.ReactorNet([mixer])
# Since the mixer is a reactor, we need to integrate in time to reach steady
# state. A few residence times should be enough.
print('{:>14s} {:>14s} {:>14s} {:>14s} {:>14s}'.format(
"""
Constant-pressure, adiabatic kinetics simulation with sensitivity analysis
"""
import sys
import numpy as np
import cantera as ct
gri3 = ct.Solution('gri30.xml')
temp = 1500.0
pres = ct.one_atm
gri3.TPX = temp, pres, 'CH4:0.1, O2:2, N2:7.52'
r = ct.Reactor(gri3)
air = ct.Solution('air.xml')
air.TP = temp, pres
env = ct.Reservoir(air)
# 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.
w = ct.Wall(r, env)
w.expansion_rate_coeff = 1.0e6 # set expansion parameter. dV/dt = KA(P_1 - P_2)
w.area = 1.0
sim = ct.ReactorNet([r])
# enable sensitivity with respect to the rates of the first 10
# reactions (reactions 0 through 9)
for i in range(10):