[Cython/Examples] Update surf_pfr to show reactor network reinitialization
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Ray Speth
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1 changed files with 56 additions and 64 deletions
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@ -70,80 +70,72 @@ cov = surf.coverages
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print(' distance X_CH4 X_H2 X_CO')
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# create a new reactor
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gas.TDY = TDY
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r = ct.IdealGasReactor(gas, energy='off')
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r.volume = rvol
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# create a reservoir to represent the reactor immediately upstream. Note
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# that the gas object is set already to the state of the upstream reactor
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upstream = ct.Reservoir(gas, name='upstream')
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# create a reservoir for the reactor to exhaust into. The composition of
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# this reservoir is irrelevant.
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downstream = ct.Reservoir(gas, name='downstream')
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# use a 'Wall' object to implement the reacting surface in the reactor.
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# Since walls have to be installed between two reactors/reserviors, we'll
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# install it between the upstream reservoir and the reactor. The area is
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# set to the desired catalyst area in the reactor, and surface reactions
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# are included only on the side facing the reactor.
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w = ct.Wall(upstream, r, A=cat_area, kinetics=[None, surf])
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# The mass flow rate into the reactor will be fixed by using a
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# MassFlowController object.
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m = ct.MassFlowController(upstream, r, mdot=mass_flow_rate)
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# We need an outlet to the downstream reservoir. This will determine the
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# pressure in the reactor. The value of K will only affect the transient
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# pressure difference.
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v = ct.PressureController(r, downstream, master=m, K=1e-5)
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sim = ct.ReactorNet([r])
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sim.max_err_test_fails = 12
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# set relative and absolute tolerances on the simulation
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sim.rtol = 1.0e-9
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sim.atol = 1.0e-21
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for n in range(NReactors):
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surf.TP = TDY[0], ct.one_atm
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surf.coverages = cov
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# create a new reactor
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gas.TDY = TDY
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r = ct.IdealGasReactor(gas, energy='off')
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r.volume = rvol
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# create a reservoir to represent the reactor immediately upstream. Note
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# that the gas object is set already to the state of the upstream reactor
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upstream = ct.Reservoir(gas, name='upstream')
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# create a reservoir for the reactor to exhaust into. The composition of
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# this reservoir is irrelevant.
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downstream = ct.Reservoir(gas, name='downstream')
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# use a 'Wall' object to implement the reacting surface in the reactor.
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# Since walls have to be installed between two reactors/reserviors, we'll
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# install it between the upstream reservoir and the reactor. The area is
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# set to the desired catalyst area in the reactor, and surface reactions
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# are included only on the side facing the reactor.
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w = ct.Wall(upstream, r, A=cat_area, kinetics=[None, surf])
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# The mass flow rate into the reactor will be fixed by using a
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# MassFlowController object.
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m = ct.MassFlowController(upstream, r, mdot=mass_flow_rate)
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# We need an outlet to the downstream reservoir. This will determine the
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# pressure in the reactor. The value of K will only affect the transient
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# pressure difference.
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v = ct.PressureController(r, downstream, master=m, K=1e-5)
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sim = ct.ReactorNet([r])
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sim.max_err_test_fails = 12
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# set relative and absolute tolerances on the simulation
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sim.rtol = 1.0e-9
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sim.atol = 1.0e-21
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T_start, rho_start, Y_start = r.thermo.TDY
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cov_start = surf.coverages
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V_start = r.volume
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Tu_start, rhou_start, Yu_start = upstream.thermo.TDY
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# Set the state of the reservoir to match that of the previous reactor
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gas.TDY = r.thermo.TDY
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upstream.syncState()
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time = 0
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all_done = False
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sim.set_initial_time(0) # forces reinitialization
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while not all_done:
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time += dt
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sim.advance(time)
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# check whether surface coverages are in steady state. This will be
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# the case if the creation and destruction rates for a surface (but
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# not gas) species are equal.
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all_done = True
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if time > 10 * dt:
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# check whether surface coverages are in steady state. This will be
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# the case if the creation and destruction rates for a surface (but
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# not gas) species are equal.
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all_done = True
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# Note: netProduction = creation - destruction. By supplying the
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# surface object as an argument, only the values for the surface
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# species are returned by these methods
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sdot = surf.get_net_production_rates(surf)
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cdot = surf.get_creation_rates(surf)
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ddot = surf.get_destruction_rates(surf)
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# Note: netProduction = creation - destruction. By supplying the
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# surface object as an argument, only the values for the surface
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# species are returned by these methods
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sdot = surf.get_net_production_rates(surf)
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cdot = surf.get_creation_rates(surf)
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ddot = surf.get_destruction_rates(surf)
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for ks in range(surf.n_species):
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ratio = abs(sdot[ks]/(cdot[ks] + ddot[ks]))
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if ratio > 1.0e-9 or time < 10*dt:
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all_done = False
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# Save the reactor and surface states, in preparation for the simulation
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# of the next reactor downstream, where this object will set the inlet
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# conditions and the initial surface coverages
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TDY = r.thermo.TDY
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cov = surf.coverages
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for ks in range(surf.n_species):
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ratio = abs(sdot[ks]/(cdot[ks] + ddot[ks]))
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if ratio > 1.0e-9:
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all_done = False
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break
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dist = n * rlen * 1.0e3 # distance in mm
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